vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.03.08 06:45:24 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = kainite_222_800_D2_0.02_e5_accurate PREC = Accurate ENCUT = 800 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE K_sv 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE K_sv 06Sep2000 : energy of atom 1 EATOM= -775.0067 kinetic energy error for atom= 0.0003 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0005 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0007 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0041 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: kainite_222_800_D2_0.02_e5_accurate positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.695 0.000 0.421- 48 2.91 45 2.91 57 2.94 60 2.94 29 3.28 32 3.28 28 3.32 26 3.36 17 3.56 20 3.56 9 4.04 4 4.28 2 0.305 0.000 0.579- 46 2.91 47 2.91 58 2.94 59 2.94 30 3.28 31 3.28 27 3.32 25 3.36 18 3.56 19 3.56 9 4.04 3 4.28 3 0.190 0.000 0.928- 61 2.85 64 2.85 52 2.86 49 2.86 27 3.19 30 3.20 31 3.20 25 3.27 23 3.46 22 3.46 10 3.92 2 4.28 6 4.32 7 4.32 4 0.810 0.000 0.072- 62 2.85 63 2.85 50 2.86 51 2.86 28 3.19 32 3.20 29 3.20 26 3.27 21 3.46 24 3.46 10 3.92 1 4.28 8 4.32 5 4.32 5 0.888 0.614 0.841- 41 2.86 61 2.86 33 2.89 63 2.89 83 2.89 69 2.97 57 3.01 29 3.14 85 3.19 22 3.45 17 3.53 11 3.70 7 4.00 14 4.03 4 4.32 6 0.498 0.614 0.159- 42 2.86 62 2.86 34 2.89 64 2.89 84 2.89 70 2.97 58 3.01 30 3.14 86 3.19 21 3.45 18 3.53 12 3.70 8 4.00 13 4.03 3 4.32 7 0.112 0.386 0.159- 43 2.86 63 2.86 35 2.89 61 2.89 81 2.89 71 2.97 59 3.01 31 3.14 86 3.19 24 3.45 19 3.53 11 3.70 5 4.00 16 4.03 3 4.32 8 0.502 0.386 0.841- 44 2.86 64 2.86 36 2.89 62 2.89 82 2.89 72 2.97 60 3.01 32 3.14 85 3.19 23 3.45 20 3.53 12 3.70 6 4.00 15 4.03 4 4.32 9 0.500 0.000 0.500- 67 2.03 68 2.03 45 2.09 47 2.09 46 2.09 48 2.09 1 4.04 2 4.04 10 0.000 0.000 0.000- 65 2.08 66 2.08 49 2.08 51 2.08 50 2.08 52 2.08 3 3.92 4 3.92 11 0.000 0.500 0.500- 81 2.06 83 2.06 69 2.07 71 2.07 57 2.10 59 2.10 5 3.70 7 3.70 12 0.500 0.500 0.500- 82 2.06 84 2.06 70 2.07 72 2.07 58 2.10 60 2.10 6 3.70 8 3.70 13 0.751 0.501 0.248- 34 2.04 73 2.07 37 2.08 78 2.08 53 2.12 42 2.13 6 4.03 14 0.748 0.501 0.752- 33 2.04 74 2.07 38 2.08 77 2.08 54 2.12 41 2.13 5 4.03 15 0.249 0.499 0.752- 36 2.04 75 2.07 39 2.08 80 2.08 55 2.12 44 2.13 8 4.03 16 0.252 0.499 0.248- 35 2.04 76 2.07 40 2.08 79 2.08 56 2.12 43 2.13 7 4.03 17 0.768 0.657 0.517- 41 1.48 37 1.48 57 1.49 45 1.51 5 3.53 1 3.56 18 0.575 0.657 0.483- 42 1.48 38 1.48 58 1.49 46 1.51 6 3.53 2 3.56 19 0.232 0.343 0.483- 43 1.48 39 1.48 59 1.49 47 1.51 7 3.53 2 3.56 20 0.425 0.343 0.517- 44 1.48 40 1.48 60 1.49 48 1.51 8 3.53 1 3.56 21 0.731 0.344 0.989- 62 1.47 34 1.49 54 1.49 50 1.52 6 3.45 4 3.46 22 0.925 0.344 0.011- 61 1.47 33 1.49 53 1.49 49 1.52 5 3.45 3 3.46 23 0.269 0.656 0.011- 64 1.47 36 1.49 56 1.49 52 1.52 8 3.45 3 3.46 24 0.075 0.656 0.989- 63 1.47 35 1.49 55 1.49 51 1.52 7 3.45 4 3.46 25 0.210 0.000 0.269- 3 3.27 2 3.36 26 0.790 0.000 0.731- 4 3.27 1 3.36 27 0.140 0.000 0.602- 3 3.19 2 3.32 28 0.860 0.000 0.398- 4 3.19 1 3.32 29 0.796 0.776 0.134- 5 3.14 4 3.20 1 3.28 30 0.428 0.776 0.866- 6 3.14 3 3.20 2 3.28 31 0.204 0.224 0.866- 7 3.14 3 3.20 2 3.28 32 0.572 0.224 0.134- 8 3.14 4 3.20 1 3.28 33 0.829 0.482 0.919- 22 1.49 14 2.04 5 2.89 34 0.689 0.482 0.081- 21 1.49 13 2.04 6 2.89 35 0.171 0.518 0.081- 24 1.49 16 2.04 7 2.89 36 0.311 0.518 0.919- 23 1.49 15 2.04 8 2.89 37 0.812 0.519 0.423- 17 1.48 13 2.08 38 0.669 0.519 0.577- 18 1.48 14 2.08 39 0.188 0.481 0.577- 19 1.48 15 2.08 40 0.331 0.481 0.423- 20 1.48 16 2.08 41 0.757 0.633 0.656- 17 1.48 14 2.13 5 2.86 42 0.610 0.633 0.344- 18 1.48 13 2.13 6 2.86 43 0.243 0.367 0.344- 19 1.48 16 2.13 7 2.86 44 0.390 0.367 0.656- 20 1.48 15 2.13 8 2.86 45 0.660 0.821 0.456- 17 1.51 9 2.09 1 2.91 46 0.518 0.821 0.544- 18 1.51 9 2.09 2 2.91 47 0.340 0.179 0.544- 19 1.51 9 2.09 2 2.91 48 0.482 0.179 0.456- 20 1.51 9 2.09 1 2.91 49 0.978 0.181 0.951- 22 1.52 10 2.08 3 2.86 50 0.841 0.181 0.049- 21 1.52 10 2.08 4 2.86 51 0.022 0.819 0.049- 24 1.52 10 2.08 4 2.86 52 0.159 0.819 0.951- 23 1.52 10 2.08 3 2.86 53 0.892 0.369 0.154- 22 1.49 13 2.12 54 0.738 0.369 0.846- 21 1.49 14 2.12 55 0.108 0.631 0.846- 24 1.49 15 2.12 56 0.262 0.631 0.154- 23 1.49 16 2.12 57 0.838 0.666 0.531- 17 1.49 11 2.10 1 2.94 5 3.01 58 0.496 0.666 0.469- 18 1.49 12 2.10 2 2.94 6 3.01 59 0.162 0.334 0.469- 19 1.49 11 2.10 2 2.94 7 3.01 60 0.504 0.334 0.531- 20 1.49 12 2.10 1 2.94 8 3.01 61 0.003 0.336 0.015- 22 1.47 3 2.85 5 2.86 7 2.89 62 0.661 0.336 0.985- 21 1.47 4 2.85 6 2.86 8 2.89 63 0.997 0.664 0.985- 24 1.47 4 2.85 7 2.86 5 2.89 64 0.339 0.664 0.015- 23 1.47 3 2.85 8 2.86 6 2.89 65 0.049 0.000 0.201- 89 0.97 87 0.98 10 2.08 66 0.951 0.000 0.799- 90 0.97 88 0.98 10 2.08 67 0.536 0.000 0.705- 93 0.97 91 1.00 9 2.03 68 0.464 0.000 0.295- 94 0.97 92 1.00 9 2.03 69 0.043 0.340 0.642- 99 0.99 95 1.01 11 2.07 5 2.97 70 0.617 0.340 0.358- 100 0.99 96 1.01 12 2.07 6 2.97 71 0.957 0.660 0.358- 101 0.99 97 1.01 11 2.07 7 2.97 72 0.383 0.660 0.642- 102 0.99 98 1.01 12 2.07 8 2.97 73 0.671 0.728 0.179- 107 0.99 103 0.99 13 2.07 74 0.601 0.728 0.821- 108 0.99 104 0.99 14 2.07 75 0.329 0.272 0.821- 109 0.99 105 0.99 15 2.07 76 0.399 0.272 0.179- 110 0.99 106 0.99 16 2.07 77 0.891 0.271 0.676- 111 0.97 115 0.99 14 2.08 78 0.838 0.271 0.324- 112 0.97 116 0.99 13 2.08 79 0.109 0.729 0.324- 113 0.97 117 0.99 16 2.08 80 0.162 0.729 0.676- 114 0.97 118 0.99 15 2.08 81 0.010 0.375 0.337- 123 0.99 119 0.99 11 2.06 7 2.89 82 0.615 0.375 0.663- 124 0.99 120 0.99 12 2.06 8 2.89 83 0.990 0.625 0.663- 125 0.99 121 0.99 11 2.06 5 2.89 84 0.385 0.625 0.337- 126 0.99 122 0.99 12 2.06 6 2.89 85 0.656 0.000 0.844- 129 0.98 127 0.99 5 3.19 8 3.19 86 0.344 0.000 0.156- 130 0.98 128 0.99 7 3.19 6 3.19 87 0.099 0.000 0.218- 65 0.98 88 0.901 0.000 0.782- 66 0.98 89 0.033 0.000 0.293- 65 0.97 90 0.967 0.000 0.707- 66 0.97 91 0.584 0.000 0.750- 67 1.00 92 0.416 0.000 0.250- 68 1.00 93 0.509 0.000 0.784- 67 0.97 94 0.491 0.000 0.216- 68 0.97 95 0.096 0.302 0.720- 69 1.01 96 0.601 0.302 0.280- 70 1.01 97 0.904 0.698 0.280- 71 1.01 98 0.399 0.698 0.720- 72 1.01 99 0.065 0.240 0.616- 69 0.99 100 0.695 0.240 0.384- 70 0.99 101 0.935 0.760 0.384- 71 0.99 102 0.305 0.760 0.616- 72 0.99 103 0.716 0.722 0.135- 73 0.99 104 0.561 0.722 0.865- 74 0.99 105 0.284 0.278 0.865- 75 0.99 106 0.439 0.278 0.135- 76 0.99 107 0.657 0.783 0.270- 73 0.99 108 0.560 0.783 0.730- 74 0.99 109 0.343 0.217 0.730- 75 0.99 110 0.440 0.217 0.270- 76 0.99 111 0.929 0.257 0.605- 77 0.97 112 0.815 0.257 0.395- 78 0.97 113 0.071 0.743 0.395- 79 0.97 114 0.185 0.743 0.605- 80 0.97 115 0.941 0.210 0.759- 77 0.99 116 0.849 0.210 0.241- 78 0.99 117 0.059 0.790 0.241- 79 0.99 118 0.151 0.790 0.759- 80 0.99 119 0.075 0.252 0.328- 81 0.99 120 0.673 0.252 0.672- 82 0.99 121 0.925 0.748 0.672- 83 0.99 122 0.327 0.748 0.328- 84 0.99 123 0.952 0.402 0.287- 81 0.99 124 0.646 0.402 0.713- 82 0.99 125 0.048 0.598 0.713- 83 0.99 126 0.354 0.598 0.287- 84 0.99 127 0.702 0.000 0.815- 85 0.99 128 0.298 0.000 0.185- 86 0.99 129 0.659 0.000 0.946- 85 0.98 130 0.341 0.000 0.054- 86 0.98 LATTYP: Found a base centered monoclinic cell. ALAT = 19.9394603962 B/A-ratio = 0.8037702386 C/A-ratio = 0.4839014170 COS(beta) = -0.1092608142 Lattice vectors: A1 = ( 9.9689932600, -8.0133724200, -0.1212171800) A2 = ( 9.9689932600, 8.0133724200, -0.1212171800) A3 = ( -0.9375385300, 0.0000000000, 9.6030762100) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 4 operations were pure point group operations) out of a pool of 4 trial point group operations. The static configuration has the point symmetry C_2h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 4 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic configuration has the point symmetry C_2h. Subroutine INISYM returns: Found 4 space group operations (whereof 4 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1532.4670 direct lattice vectors reciprocal lattice vectors 19.937986520 0.000000000 -0.242434360 0.050215127 -0.062395702 0.004902452 9.968993260 8.013372420 -0.121217180 0.000000000 0.124791405 0.000000000 -0.937538530 0.000000000 9.603076210 0.001267705 0.000000000 0.104257063 length of vectors 19.939460396 12.790999092 9.648733139 0.080242237 0.124791405 0.104264770 position of ions in fractional coordinates (direct lattice) 0.694906710 0.000000000 0.420907650 0.305093290 0.000000000 0.579092350 0.189797650 0.000000000 0.927839510 0.810202350 0.000000000 0.072160490 0.888103260 0.614362020 0.841355470 0.497534710 0.614362020 0.158644530 0.111896740 0.385637980 0.158644530 0.502465290 0.385637980 0.841355470 0.500000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.500000000 0.751379710 0.500709540 0.247603940 0.747910750 0.500709540 0.752396060 0.248620290 0.499290460 0.752396060 0.252089250 0.499290460 0.247603940 0.767608270 0.657156680 0.517376530 0.575235050 0.657156680 0.482623470 0.232391730 0.342843320 0.482623470 0.424764950 0.342843320 0.517376530 0.730835040 0.343706480 0.988980780 0.925458470 0.343706480 0.011019220 0.269164960 0.656293520 0.011019220 0.074541530 0.656293520 0.988980780 0.210284730 0.000000000 0.269221930 0.789715270 0.000000000 0.730778070 0.140157180 0.000000000 0.602275060 0.859842820 0.000000000 0.397724940 0.796090470 0.775999010 0.134259060 0.427910520 0.775999010 0.865740940 0.203909530 0.224000990 0.865740940 0.572089480 0.224000990 0.134259060 0.828859890 0.482390170 0.919169720 0.688749950 0.482390170 0.080830280 0.171140110 0.517609830 0.080830280 0.311250050 0.517609830 0.919169720 0.811967490 0.519442860 0.423051310 0.668589650 0.519442860 0.576948690 0.188032510 0.480557140 0.576948690 0.331410350 0.480557140 0.423051310 0.756687530 0.633282440 0.656447980 0.610030030 0.633282440 0.343552020 0.243312470 0.366717560 0.343552020 0.389969970 0.366717560 0.656447980 0.660379860 0.821397810 0.455888250 0.518222320 0.821397810 0.544111750 0.339620140 0.178602190 0.544111750 0.481777680 0.178602190 0.455888250 0.977521120 0.181259540 0.950609220 0.841219330 0.181259540 0.049390780 0.022478880 0.818740460 0.049390780 0.158780670 0.818740460 0.950609220 0.892438630 0.369461200 0.153841980 0.738100170 0.369461200 0.846158020 0.107561370 0.630538800 0.846158020 0.261899830 0.630538800 0.153841980 0.838440610 0.665871830 0.530768110 0.495687560 0.665871830 0.469231890 0.161559390 0.334128170 0.469231890 0.504312440 0.334128170 0.530768110 0.003413090 0.335571240 0.015013150 0.661015670 0.335571240 0.984986850 0.996586910 0.664428760 0.984986850 0.338984330 0.664428760 0.015013150 0.049018300 0.000000000 0.201463970 0.950981700 0.000000000 0.798536030 0.535846370 0.000000000 0.705481730 0.464153630 0.000000000 0.294518270 0.043259040 0.339814700 0.641727640 0.616926270 0.339814700 0.358272360 0.956740960 0.660185300 0.358272360 0.383073730 0.660185300 0.641727640 0.671055160 0.728287680 0.179199920 0.600657160 0.728287680 0.820800080 0.328944840 0.271712320 0.820800080 0.399342840 0.271712320 0.179199920 0.891023940 0.270878850 0.675950360 0.838097210 0.270878850 0.324049640 0.108976060 0.729121150 0.324049640 0.161902790 0.729121150 0.675950360 0.009874000 0.374777670 0.336943200 0.615348310 0.374777670 0.663056800 0.990126000 0.625222330 0.663056800 0.384651690 0.625222330 0.336943200 0.655526900 0.000000000 0.844215750 0.344473100 0.000000000 0.155784250 0.098610810 0.000000000 0.217609080 0.901389190 0.000000000 0.782390920 0.033257790 0.000000000 0.293262840 0.966742210 0.000000000 0.706737160 0.583628490 0.000000000 0.749527570 0.416371510 0.000000000 0.250472430 0.509271340 0.000000000 0.784063350 0.490728660 0.000000000 0.215936650 0.096391740 0.302147320 0.719576600 0.601460930 0.302147320 0.280423400 0.903608260 0.697852680 0.280423400 0.398539070 0.697852680 0.719576600 0.065044940 0.240094530 0.615915780 0.694860530 0.240094530 0.384084220 0.934955060 0.759905470 0.384084220 0.305139470 0.759905470 0.615915780 0.716493570 0.722447500 0.135434130 0.561058930 0.722447500 0.864565870 0.283506430 0.277552500 0.864565870 0.438941070 0.277552500 0.135434130 0.657367670 0.783075140 0.269655720 0.559557200 0.783075140 0.730344280 0.342632330 0.216924860 0.730344280 0.440442800 0.216924860 0.269655720 0.928830530 0.256657990 0.604863130 0.814511480 0.256657990 0.395136870 0.071169470 0.743342010 0.395136870 0.185488520 0.743342010 0.604863130 0.941478700 0.209931280 0.759434680 0.848590000 0.209931280 0.240565320 0.058521300 0.790068720 0.240565320 0.151410000 0.790068720 0.759434680 0.074891000 0.252261470 0.327796940 0.672847530 0.252261470 0.672203060 0.925109000 0.747738530 0.672203060 0.327152470 0.747738530 0.327796940 0.951926980 0.401670890 0.286809630 0.646402130 0.401670890 0.713190370 0.048073020 0.598329110 0.713190370 0.353597870 0.598329110 0.286809630 0.701659400 0.000000000 0.814565200 0.298340600 0.000000000 0.185434800 0.658955000 0.000000000 0.946417860 0.341045000 0.000000000 0.053582140 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.025107563 -0.031197851 0.002451226 0.500000000 0.000000000 0.000000000 0.000000000 0.062395702 0.000000000 0.000000000 0.500000000 0.000000000 0.000633853 0.000000000 0.052128532 0.000000000 0.000000000 0.500000000 Length of vectors 0.040121119 0.062395702 0.052132385 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 6 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 -0.000000 -0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 2.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.025108 -0.031198 0.002451 2.000000 0.000000 0.062396 0.000000 1.000000 0.000634 0.000000 0.052129 1.000000 0.025741 -0.031198 0.054580 2.000000 0.000634 0.062396 0.052129 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 352 number of dos NEDOS = 301 number of ions NIONS = 130 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = ****** max r-space proj IRMAX = 1 max aug-charges IRDMAX= 63173 dimension x,y,z NGX = 192 NGY = 120 NGZ = 90 dimension x,y,z NGXF= 384 NGYF= 240 NGZF= 180 support grid NGXF= 384 NGYF= 240 NGZF= 180 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 16.01, 15.60, 15.51 a.u. NGXF,Y,Z is equivalent to a cutoff of 32.02, 31.19, 31.01 a.u. SYSTEM = kainite_222_800_D2_0.02_e5_accurate POSCAR = kainite_222_800_D2_0.02_e5_accurate Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 800.0 eV 58.80 Ry 7.67 a.u. 45.98 29.50 22.25*2*pi/ulx,y,z ENINI = 800.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 600 number of steps for IOM NBLOCK = 1; KBLOCK = 600 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.909E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 39.10 24.30 32.07 35.45 16.00 1.00 Ionic Valenz ZVAL = 9.00 2.00 6.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 560.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.71E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.79 79.55 Fermi-wavevector in a.u.,A,eV,Ry = 1.170417 2.211767 18.638280 1.369875 Thomas-Fermi vector in A = 2.306875 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 72 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.47 direct lattice vectors reciprocal lattice vectors 19.937986520 0.000000000 -0.242434360 0.050215127 -0.062395702 0.004902452 9.968993260 8.013372420 -0.121217180 0.000000000 0.124791405 0.000000000 -0.937538530 0.000000000 9.603076210 0.001267705 0.000000000 0.104257063 length of vectors 19.939460396 12.790999092 9.648733139 0.080242237 0.124791405 0.104264770 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02510756 -0.03119785 0.00245123 0.250 0.00000000 0.06239570 0.00000000 0.125 0.00063385 0.00000000 0.05212853 0.125 0.02574142 -0.03119785 0.05457976 0.250 0.00063385 0.06239570 0.05212853 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 -0.00000000 -0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.69490671 0.00000000 0.42090765 0.30509329 0.00000000 0.57909235 0.18979765 0.00000000 0.92783951 0.81020235 0.00000000 0.07216049 0.88810326 0.61436202 0.84135547 0.49753471 0.61436202 0.15864453 0.11189674 0.38563798 0.15864453 0.50246529 0.38563798 0.84135547 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75137971 0.50070954 0.24760394 0.74791075 0.50070954 0.75239606 0.24862029 0.49929046 0.75239606 0.25208925 0.49929046 0.24760394 0.76760827 0.65715668 0.51737653 0.57523505 0.65715668 0.48262347 0.23239173 0.34284332 0.48262347 0.42476495 0.34284332 0.51737653 0.73083504 0.34370648 0.98898078 0.92545847 0.34370648 0.01101922 0.26916496 0.65629352 0.01101922 0.07454153 0.65629352 0.98898078 0.21028473 0.00000000 0.26922193 0.78971527 0.00000000 0.73077807 0.14015718 0.00000000 0.60227506 0.85984282 0.00000000 0.39772494 0.79609047 0.77599901 0.13425906 0.42791052 0.77599901 0.86574094 0.20390953 0.22400099 0.86574094 0.57208948 0.22400099 0.13425906 0.82885989 0.48239017 0.91916972 0.68874995 0.48239017 0.08083028 0.17114011 0.51760983 0.08083028 0.31125005 0.51760983 0.91916972 0.81196749 0.51944286 0.42305131 0.66858965 0.51944286 0.57694869 0.18803251 0.48055714 0.57694869 0.33141035 0.48055714 0.42305131 0.75668753 0.63328244 0.65644798 0.61003003 0.63328244 0.34355202 0.24331247 0.36671756 0.34355202 0.38996997 0.36671756 0.65644798 0.66037986 0.82139781 0.45588825 0.51822232 0.82139781 0.54411175 0.33962014 0.17860219 0.54411175 0.48177768 0.17860219 0.45588825 0.97752112 0.18125954 0.95060922 0.84121933 0.18125954 0.04939078 0.02247888 0.81874046 0.04939078 0.15878067 0.81874046 0.95060922 0.89243863 0.36946120 0.15384198 0.73810017 0.36946120 0.84615802 0.10756137 0.63053880 0.84615802 0.26189983 0.63053880 0.15384198 0.83844061 0.66587183 0.53076811 0.49568756 0.66587183 0.46923189 0.16155939 0.33412817 0.46923189 0.50431244 0.33412817 0.53076811 0.00341309 0.33557124 0.01501315 0.66101567 0.33557124 0.98498685 0.99658691 0.66442876 0.98498685 0.33898433 0.66442876 0.01501315 0.04901830 0.00000000 0.20146397 0.95098170 0.00000000 0.79853603 0.53584637 0.00000000 0.70548173 0.46415363 0.00000000 0.29451827 0.04325904 0.33981470 0.64172764 0.61692627 0.33981470 0.35827236 0.95674096 0.66018530 0.35827236 0.38307373 0.66018530 0.64172764 0.67105516 0.72828768 0.17919992 0.60065716 0.72828768 0.82080008 0.32894484 0.27171232 0.82080008 0.39934284 0.27171232 0.17919992 0.89102394 0.27087885 0.67595036 0.83809721 0.27087885 0.32404964 0.10897606 0.72912115 0.32404964 0.16190279 0.72912115 0.67595036 0.00987400 0.37477767 0.33694320 0.61534831 0.37477767 0.66305680 0.99012600 0.62522233 0.66305680 0.38465169 0.62522233 0.33694320 0.65552690 0.00000000 0.84421575 0.34447310 0.00000000 0.15578425 0.09861081 0.00000000 0.21760908 0.90138919 0.00000000 0.78239092 0.03325779 0.00000000 0.29326284 0.96674221 0.00000000 0.70673716 0.58362849 0.00000000 0.74952757 0.41637151 0.00000000 0.25047243 0.50927134 0.00000000 0.78406335 0.49072866 0.00000000 0.21593665 0.09639174 0.30214732 0.71957660 0.60146093 0.30214732 0.28042340 0.90360826 0.69785268 0.28042340 0.39853907 0.69785268 0.71957660 0.06504494 0.24009453 0.61591578 0.69486053 0.24009453 0.38408422 0.93495506 0.75990547 0.38408422 0.30513947 0.75990547 0.61591578 0.71649357 0.72244750 0.13543413 0.56105893 0.72244750 0.86456587 0.28350643 0.27755250 0.86456587 0.43894107 0.27755250 0.13543413 0.65736767 0.78307514 0.26965572 0.55955720 0.78307514 0.73034428 0.34263233 0.21692486 0.73034428 0.44044280 0.21692486 0.26965572 0.92883053 0.25665799 0.60486313 0.81451148 0.25665799 0.39513687 0.07116947 0.74334201 0.39513687 0.18548852 0.74334201 0.60486313 0.94147870 0.20993128 0.75943468 0.84859000 0.20993128 0.24056532 0.05852130 0.79006872 0.24056532 0.15141000 0.79006872 0.75943468 0.07489100 0.25226147 0.32779694 0.67284753 0.25226147 0.67220306 0.92510900 0.74773853 0.67220306 0.32715247 0.74773853 0.32779694 0.95192698 0.40167089 0.28680963 0.64640213 0.40167089 0.71319037 0.04807302 0.59832911 0.71319037 0.35359787 0.59832911 0.28680963 0.70165940 0.00000000 0.81456520 0.29834060 0.00000000 0.18543480 0.65895500 0.00000000 0.94641786 0.34104500 0.00000000 0.05358214 position of ions in cartesian coordinates (Angst): 13.46042348 0.00000000 3.87353898 5.54002451 0.00000000 5.48710287 2.91429770 0.00000000 8.86410005 16.08615029 0.00000000 0.49654180 23.04275849 4.92311167 7.78982272 15.89567582 4.92311167 1.32838477 5.92668276 3.09026075 1.44960195 13.07376543 3.09026075 7.91103990 9.50022399 0.00000000 4.68032092 0.00000000 0.00000000 0.00000000 4.51572737 4.00668621 4.74092951 14.48472062 4.00668621 4.61971234 19.74043032 4.01237202 2.13490465 19.19800419 4.01237202 6.98330284 9.22901093 4.00100040 7.10452002 9.77143706 4.00100040 2.25612183 21.37069342 5.26604122 4.70265295 17.56774109 5.26604122 4.41555454 7.59874783 2.74733120 4.53677172 11.40170016 2.74733120 4.82387013 17.07057917 2.75424803 9.27841515 21.86785514 2.75424803 -0.16020765 11.89886208 5.25912439 -0.03899048 7.10158611 5.25912439 9.39963232 3.94024818 0.00000000 2.53437847 15.06019981 0.00000000 6.82626338 2.22979589 0.00000000 5.74971438 16.77065210 0.00000000 3.61092747 23.48249692 6.21836906 1.00223589 15.45593759 6.21836906 8.11597160 5.48694433 1.79500336 8.23718878 13.51350366 1.79500336 1.12345307 20.47298464 3.86557208 8.56743878 18.46545007 3.86557208 0.55076871 8.49645661 4.14780034 0.67198589 10.50399118 4.14780034 8.68865596 20.97069234 4.16248909 3.80277975 17.96774217 4.16248909 5.31542774 7.99874891 3.85088333 5.43664492 11.00169908 3.85088333 3.92399693 20.78456887 5.07472804 6.04370821 18.15386564 5.07472804 3.07449928 8.18487238 2.93864438 3.19571646 10.81557561 2.93864438 6.16492539 20.92774118 6.58216656 4.11826331 18.01069313 6.58216656 4.99994418 8.04170007 1.43120586 5.12116136 10.95874812 1.43120586 4.23948049 20.40554528 1.45250020 8.86981631 18.53288904 1.45250020 0.24839118 8.56389597 6.56087222 0.36960836 10.43655221 6.56087222 8.99103349 21.33235280 2.96063019 1.21621343 17.60608171 2.96063019 7.90199406 7.63708845 5.05274223 8.02321124 11.36335954 5.05274223 1.33743061 22.85727381 5.33587896 4.81302469 16.08116070 5.33587896 4.30518280 6.11216744 2.67749346 4.42639998 12.88828055 2.67749346 4.93424187 3.39928217 2.68905732 0.10266797 15.60116582 2.68905732 9.25797388 25.57015908 5.32431510 9.13675670 13.36827543 5.32431510 -0.01854921 0.78844597 0.00000000 1.92279014 18.21200202 0.00000000 7.43785171 10.02228140 0.00000000 6.64488725 8.97816659 0.00000000 2.71575460 3.64846422 2.72306174 6.11088058 15.35198397 2.72306174 3.24976127 25.32097703 5.29031068 3.12854409 13.61745728 5.29031068 5.98966340 20.47177688 5.83604041 1.46990268 18.46665763 5.83604041 7.64830481 8.49766437 2.17733201 7.76952199 10.50278362 2.17733201 1.59111986 19.83188323 2.17065311 6.24235283 19.10655128 2.17065311 2.87585466 9.13755802 5.84271931 2.99707184 9.86288997 5.84271931 6.36357001 3.61712651 3.00323304 3.18786794 15.38332108 3.00323304 6.17277392 25.35231474 5.01013938 6.05155673 13.58612017 5.01013938 3.06665075 12.27840170 0.00000000 7.94814594 6.72204629 0.00000000 1.41249591 1.76208410 0.00000000 2.06580993 17.23836389 0.00000000 7.29483192 0.38814816 0.00000000 2.80816257 18.61229983 0.00000000 6.55247928 10.93366599 0.00000000 7.05627878 8.06678200 0.00000000 2.30436307 9.41875551 0.00000000 7.40595523 9.58169248 0.00000000 1.95468662 4.25933102 2.42121900 6.85015481 14.74111677 2.42121900 2.51048704 24.71011023 5.59215342 2.38926986 14.22832448 5.59215342 6.72893763 3.11292111 1.92396688 5.86981346 15.88752688 1.92396688 3.49082839 25.85652014 6.08940554 3.36961121 13.08191437 6.08940554 5.74859628 21.36053868 5.78924087 1.03930856 17.57789583 5.78924087 8.07889893 7.60890257 2.22413155 8.20011611 11.39154542 2.22413155 1.16052574 20.66024591 6.27507273 2.33523376 18.27818880 6.27507273 6.78297373 8.30919534 1.73829969 6.90419091 10.69125245 1.73829969 2.45645094 20.51054987 2.05669606 5.55225494 18.42788464 2.05669606 3.56595255 8.45889138 5.95667636 3.68716973 10.54155661 5.95667636 5.67347212 20.15199387 1.68225753 7.03921504 18.78644024 1.68225753 2.07899245 8.81744738 6.33111489 2.20020963 10.18300101 6.33111489 7.16043222 3.70064638 2.02146511 3.09912442 15.29980161 2.02146511 6.26151743 25.26879487 5.99190731 6.14030025 13.66963964 5.99190731 2.97790724 22.71486661 3.21873843 2.47478551 16.22356790 3.21873843 6.64342198 6.25457464 4.79463399 6.76463916 12.74587335 4.79463399 2.59600269 13.22598940 0.00000000 7.65222535 5.77445859 0.00000000 1.70841650 12.25093270 0.00000000 8.92876950 6.74951529 0.00000000 0.43187235 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 78743 k-point 2 : 0.5000-0.0000-0.0000 plane waves: 78752 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 78650 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 78732 k-point 5 : 0.5000 0.0000 0.5000 plane waves: 78740 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 78758 maximum and minimum number of plane-waves per node : 78758 78650 maximum number of plane-waves: 78758 maximum index in each direction: IXMAX= 45 IYMAX= 29 IZMAX= 22 IXMIN= -46 IYMIN= -29 IZMIN= -22 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults NGX is ok and might be reduce to 192 NGY is ok and might be reduce to 120 NGZ is ok and might be reduce to 90 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 729544. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 458838. kBytes fftplans : 26035. kBytes grid : 129374. kBytes one-center: 1054. kBytes wavefun : 84243. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 91 NGY = 59 NGZ = 45 (NGX =384 NGY =240 NGZ =180) gives a total of 241605 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 2037 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.154 Maximum number of real-space cells 3x 4x 3 Maximum number of reciprocal cells 4x 3x 2 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5119952E+04 (-0.3546895E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1126.76671483 Ewald energy TEWEN = -20499.59228690 -Hartree energ DENC = -13384.26286025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1783.75448332 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02114964 eigenvalues EBANDS = -63.48781802 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5119.95239126 eV energy without entropy = 5119.97354090 energy(sigma->0) = 5119.96296608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5393358E+04 (-0.5253172E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1126.76671483 Ewald energy TEWEN = -20499.59228690 -Hartree energ DENC = -13384.26286025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1783.75448332 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5456.86718001 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -273.40582109 eV energy without entropy = -273.40582109 energy(sigma->0) = -273.40582109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.4674997E+03 (-0.4655070E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1126.76671483 Ewald energy TEWEN = -20499.59228690 -Hartree energ DENC = -13384.26286025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1783.75448332 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5924.36688025 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -740.90552134 eV energy without entropy = -740.90552134 energy(sigma->0) = -740.90552134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5920 total energy-change (2. order) :-0.1289998E+02 (-0.1286310E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1126.76671483 Ewald energy TEWEN = -20499.59228690 -Hartree energ DENC = -13384.26286025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1783.75448332 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5937.26686231 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -753.80550339 eV energy without entropy = -753.80550339 energy(sigma->0) = -753.80550339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) :-0.4667345E+00 (-0.4665216E+00) number of electron 560.0000006 magnetization augmentation part 42.6421138 magnetization Broyden mixing: rms(total) = 0.12641E+02 rms(broyden)= 0.12641E+02 rms(prec ) = 0.13168E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1126.76671483 Ewald energy TEWEN = -20499.59228690 -Hartree energ DENC = -13384.26286025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1783.75448332 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5937.73359684 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -754.27223793 eV energy without entropy = -754.27223793 energy(sigma->0) = -754.27223793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7700049E+02 (-0.3237319E+02) number of electron 560.0000005 magnetization augmentation part 35.2413383 magnetization Broyden mixing: rms(total) = 0.68545E+01 rms(broyden)= 0.68545E+01 rms(prec ) = 0.69021E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6408 1.6408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1126.76671483 Ewald energy TEWEN = -20499.59228690 -Hartree energ DENC = -14224.03303507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1842.93378119 PAW double counting = 41194.14055322 -40834.50639367 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5057.42159425 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.27174854 eV energy without entropy = -677.27174854 energy(sigma->0) = -677.27174854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3029261E+00 (-0.2084920E+01) number of electron 560.0000005 magnetization augmentation part 34.9495913 magnetization Broyden mixing: rms(total) = 0.15891E+01 rms(broyden)= 0.15891E+01 rms(prec ) = 0.16295E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 1.1059 1.8130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1126.76671483 Ewald energy TEWEN = -20499.59228690 -Hartree energ DENC = -14377.71652996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.41370964 PAW double counting = 58099.43046983 -57741.87778057 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4913.43948362 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.57467464 eV energy without entropy = -677.57467464 energy(sigma->0) = -677.57467464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.9282653E-01 (-0.1137987E+00) number of electron 560.0000005 magnetization augmentation part 35.1842792 magnetization Broyden mixing: rms(total) = 0.37814E+00 rms(broyden)= 0.37814E+00 rms(prec ) = 0.41103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5085 1.0641 1.3253 2.1363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1126.76671483 Ewald energy TEWEN = -20499.59228690 -Hartree energ DENC = -14401.11681781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1856.45521522 PAW double counting = 62630.68517897 -62274.14121789 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4890.97914663 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.48184811 eV energy without entropy = -677.48184811 energy(sigma->0) = -677.48184811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3390739E-01 (-0.1717978E-01) number of electron 560.0000005 magnetization augmentation part 35.1029805 magnetization Broyden mixing: rms(total) = 0.99334E-01 rms(broyden)= 0.99334E-01 rms(prec ) = 0.11750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5603 2.3447 1.0781 1.0781 1.7403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1126.76671483 Ewald energy TEWEN = -20499.59228690 -Hartree energ DENC = -14436.70856555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.10124895 PAW double counting = 64010.25599003 -63654.52712527 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4857.25224370 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.51575550 eV energy without entropy = -677.51575550 energy(sigma->0) = -677.51575550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) :-0.1813044E-01 (-0.4155128E-02) number of electron 560.0000005 magnetization augmentation part 35.0787590 magnetization Broyden mixing: rms(total) = 0.48865E-01 rms(broyden)= 0.48864E-01 rms(prec ) = 0.56904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4936 2.1556 2.1556 0.9115 1.1226 1.1226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1126.76671483 Ewald energy TEWEN = -20499.59228690 -Hartree energ DENC = -14447.81650397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.85899381 PAW double counting = 64151.38979746 -63795.68909116 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4846.89202211 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.53388594 eV energy without entropy = -677.53388594 energy(sigma->0) = -677.53388594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2824388E-02 (-0.7519604E-03) number of electron 560.0000005 magnetization augmentation part 35.0874774 magnetization Broyden mixing: rms(total) = 0.20538E-01 rms(broyden)= 0.20538E-01 rms(prec ) = 0.27535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5608 2.5393 2.2732 1.3285 1.0614 1.0813 1.0813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1126.76671483 Ewald energy TEWEN = -20499.59228690 -Hartree energ DENC = -14449.67166895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.93263894 PAW double counting = 64028.66237121 -63672.85603731 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4845.21895426 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.53671033 eV energy without entropy = -677.53671033 energy(sigma->0) = -677.53671033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.6951598E-03 (-0.2937940E-03) number of electron 560.0000005 magnetization augmentation part 35.0869016 magnetization Broyden mixing: rms(total) = 0.81793E-02 rms(broyden)= 0.81792E-02 rms(prec ) = 0.12113E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5635 2.7616 2.3958 1.6574 1.0394 1.0394 1.0255 1.0255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1126.76671483 Ewald energy TEWEN = -20499.59228690 -Hartree energ DENC = -14452.90001273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.11163359 PAW double counting = 64027.03937877 -63671.18604699 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4842.21729817 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.53740549 eV energy without entropy = -677.53740549 energy(sigma->0) = -677.53740549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8184499E-05 (-0.1039724E-03) number of electron 560.0000005 magnetization augmentation part 35.0880716 magnetization Broyden mixing: rms(total) = 0.52698E-02 rms(broyden)= 0.52698E-02 rms(prec ) = 0.68627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5602 3.0235 2.3962 1.8073 1.0889 1.0889 0.9296 1.0734 1.0734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1126.76671483 Ewald energy TEWEN = -20499.59228690 -Hartree energ DENC = -14453.85542923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.14169898 PAW double counting = 64026.63463503 -63670.75281479 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4841.32042734 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.53739730 eV energy without entropy = -677.53739730 energy(sigma->0) = -677.53739730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2076070E-04 (-0.3175040E-04) number of electron 560.0000005 magnetization augmentation part 35.0878666 magnetization Broyden mixing: rms(total) = 0.26220E-02 rms(broyden)= 0.26220E-02 rms(prec ) = 0.35102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5941 3.1897 2.4468 2.0804 1.3420 0.9769 1.1283 1.1283 1.0271 1.0271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1126.76671483 Ewald energy TEWEN = -20499.59228690 -Hartree energ DENC = -14454.24943245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.15013956 PAW double counting = 64033.71172046 -63677.82966131 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4840.93508283 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.53737654 eV energy without entropy = -677.53737654 energy(sigma->0) = -677.53737654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.1210275E-04 (-0.6579872E-05) number of electron 560.0000005 magnetization augmentation part 35.0871549 magnetization Broyden mixing: rms(total) = 0.12350E-02 rms(broyden)= 0.12349E-02 rms(prec ) = 0.16028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6078 3.6474 2.4911 2.3024 1.5828 1.0622 1.0622 1.0352 1.0352 0.9298 0.9298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1126.76671483 Ewald energy TEWEN = -20499.59228690 -Hartree energ DENC = -14454.38661101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.15019325 PAW double counting = 64038.22891863 -63682.35468522 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4840.79012014 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.53736444 eV energy without entropy = -677.53736444 energy(sigma->0) = -677.53736444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2031942E-05 (-0.1764627E-05) number of electron 560.0000005 magnetization augmentation part 35.0871549 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1126.76671483 Ewald energy TEWEN = -20499.59228690 -Hartree energ DENC = -14454.41673991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.14843672 PAW double counting = 64037.20285202 -63681.33336593 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4840.75348534 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.53736241 eV energy without entropy = -677.53736241 energy(sigma->0) = -677.53736241 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5603 2 -35.5603 3 -35.1973 4 -35.1973 5 -35.0939 6 -35.0939 7 -35.0939 8 -35.0939 9 -39.1434 10 -39.2416 11 -39.0875 12 -39.0875 13 -39.0839 14 -39.0839 15 -39.0839 16 -39.0839 17 -95.1456 18 -95.1456 19 -95.1456 20 -95.1456 21 -94.8934 22 -94.8934 23 -94.8934 24 -94.8934 25 -93.8982 26 -93.8982 27 -93.4024 28 -93.4024 29 -93.2570 30 -93.2570 31 -93.2570 32 -93.2570 33 -74.4565 34 -74.4565 35 -74.4565 36 -74.4565 37 -74.6372 38 -74.6372 39 -74.6372 40 -74.6372 41 -74.6339 42 -74.6339 43 -74.6339 44 -74.6339 45 -74.8250 46 -74.8250 47 -74.8250 48 -74.8250 49 -74.6479 50 -74.6479 51 -74.6479 52 -74.6479 53 -74.5393 54 -74.5393 55 -74.5393 56 -74.5393 57 -74.7187 58 -74.7187 59 -74.7187 60 -74.7187 61 -74.2174 62 -74.2175 63 -74.2174 64 -74.2175 65 -75.2379 66 -75.2379 67 -74.8809 68 -74.8809 69 -75.1366 70 -75.1366 71 -75.1366 72 -75.1366 73 -74.8993 74 -74.8993 75 -74.8993 76 -74.8993 77 -75.3081 78 -75.3081 79 -75.3081 80 -75.3081 81 -75.1694 82 -75.1694 83 -75.1694 84 -75.1694 85 -75.0705 86 -75.0705 87 -38.7498 88 -38.7498 89 -39.1342 90 -39.1342 91 -38.0197 92 -38.0197 93 -38.9683 94 -38.9683 95 -38.2921 96 -38.2921 97 -38.2921 98 -38.2921 99 -38.6086 100 -38.6086 101 -38.6086 102 -38.6086 103 -38.3024 104 -38.3024 105 -38.3024 106 -38.3024 107 -38.5324 108 -38.5324 109 -38.5324 110 -38.5324 111 -39.0722 112 -39.0722 113 -39.0722 114 -39.0722 115 -38.7487 116 -38.7487 117 -38.7487 118 -38.7487 119 -38.6603 120 -38.6603 121 -38.6603 122 -38.6603 123 -38.5174 124 -38.5174 125 -38.5174 126 -38.5174 127 -38.5779 128 -38.5779 129 -38.7385 130 -38.7385 E-fermi : -0.2522 XC(G=0): -8.5159 alpha+bet : -7.6878 Fermi energy: -0.2522007986 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2759 2.00000 2 -28.2759 2.00000 3 -27.9297 2.00000 4 -27.9297 2.00000 5 -27.8219 2.00000 6 -27.8218 2.00000 7 -27.8158 2.00000 8 -27.8157 2.00000 9 -23.5686 2.00000 10 -23.5597 2.00000 11 -23.5048 2.00000 12 -23.5018 2.00000 13 -23.2902 2.00000 14 -23.2845 2.00000 15 -23.2296 2.00000 16 -23.2251 2.00000 17 -20.0976 2.00000 18 -20.0757 2.00000 19 -20.0182 2.00000 20 -20.0032 2.00000 21 -19.9466 2.00000 22 -19.9272 2.00000 23 -19.9224 2.00000 24 -19.9171 2.00000 25 -19.8619 2.00000 26 -19.8476 2.00000 27 -19.8350 2.00000 28 -19.8336 2.00000 29 -19.7470 2.00000 30 -19.7440 2.00000 31 -19.7089 2.00000 32 -19.7078 2.00000 33 -19.6970 2.00000 34 -19.6880 2.00000 35 -19.6821 2.00000 36 -19.6788 2.00000 37 -19.4258 2.00000 38 -19.3771 2.00000 39 -19.3754 2.00000 40 -19.3652 2.00000 41 -19.3296 2.00000 42 -19.3292 2.00000 43 -19.3204 2.00000 44 -19.3149 2.00000 45 -19.2958 2.00000 46 -19.2930 2.00000 47 -19.2391 2.00000 48 -19.2325 2.00000 49 -19.2134 2.00000 50 -19.1706 2.00000 51 -19.1358 2.00000 52 -19.1124 2.00000 53 -19.1086 2.00000 54 -19.0976 2.00000 55 -19.0539 2.00000 56 -19.0529 2.00000 57 -19.0510 2.00000 58 -19.0359 2.00000 59 -19.0016 2.00000 60 -18.9808 2.00000 61 -18.9437 2.00000 62 -18.9190 2.00000 63 -13.5458 2.00000 64 -13.5444 2.00000 65 -13.0084 2.00000 66 -13.0022 2.00000 67 -12.9682 2.00000 68 -12.9651 2.00000 69 -12.8667 2.00000 70 -12.8634 2.00000 71 -11.7781 2.00000 72 -11.7780 2.00000 73 -11.7748 2.00000 74 -11.7731 2.00000 75 -11.7484 2.00000 76 -11.7482 2.00000 77 -11.4609 2.00000 78 -11.4579 2.00000 79 -11.4320 2.00000 80 -11.4286 2.00000 81 -11.4210 2.00000 82 -11.4207 2.00000 83 -11.3960 2.00000 84 -11.3895 2.00000 85 -11.3655 2.00000 86 -11.3610 2.00000 87 -11.3355 2.00000 88 -11.3320 2.00000 89 -11.3093 2.00000 90 -11.3062 2.00000 91 -11.3052 2.00000 92 -11.3051 2.00000 93 -11.2934 2.00000 94 -11.2920 2.00000 95 -9.6155 2.00000 96 -9.4478 2.00000 97 -9.4116 2.00000 98 -9.2869 2.00000 99 -9.2438 2.00000 100 -9.0467 2.00000 101 -9.0385 2.00000 102 -8.8847 2.00000 103 -8.1364 2.00000 104 -8.0186 2.00000 105 -7.9106 2.00000 106 -7.8742 2.00000 107 -7.8712 2.00000 108 -7.8422 2.00000 109 -7.8001 2.00000 110 -7.7954 2.00000 111 -7.7597 2.00000 112 -7.6820 2.00000 113 -7.6703 2.00000 114 -7.6582 2.00000 115 -7.6294 2.00000 116 -7.5970 2.00000 117 -7.5805 2.00000 118 -7.5534 2.00000 119 -7.5121 2.00000 120 -7.5058 2.00000 121 -7.4335 2.00000 122 -7.3564 2.00000 123 -7.3505 2.00000 124 -7.2278 2.00000 125 -7.1547 2.00000 126 -7.1480 2.00000 127 -7.1195 2.00000 128 -7.0564 2.00000 129 -6.9438 2.00000 130 -6.9060 2.00000 131 -6.8066 2.00000 132 -6.7985 2.00000 133 -6.7549 2.00000 134 -6.7505 2.00000 135 -6.6984 2.00000 136 -6.6547 2.00000 137 -6.5721 2.00000 138 -6.5427 2.00000 139 -6.5341 2.00000 140 -6.4219 2.00000 141 -6.4139 2.00000 142 -6.3987 2.00000 143 -6.2729 2.00000 144 -6.2653 2.00000 145 -6.1208 2.00000 146 -6.1172 2.00000 147 -5.9291 2.00000 148 -5.8896 2.00000 149 -5.5226 2.00000 150 -5.4872 2.00000 151 -5.3384 2.00000 152 -5.3155 2.00000 153 -5.1220 2.00000 154 -5.0926 2.00000 155 -5.0725 2.00000 156 -5.0155 2.00000 157 -5.0038 2.00000 158 -4.8444 2.00000 159 -4.7528 2.00000 160 -4.7278 2.00000 161 -4.7091 2.00000 162 -4.6111 2.00000 163 -4.5981 2.00000 164 -4.5530 2.00000 165 -4.5113 2.00000 166 -4.4822 2.00000 167 -4.3293 2.00000 168 -4.3148 2.00000 169 -3.9438 2.00000 170 -3.8676 2.00000 171 -3.8425 2.00000 172 -3.7960 2.00000 173 -3.7735 2.00000 174 -3.7537 2.00000 175 -3.6683 2.00000 176 -3.6400 2.00000 177 -3.6224 2.00000 178 -3.6083 2.00000 179 -3.5626 2.00000 180 -3.5156 2.00000 181 -3.4360 2.00000 182 -3.4357 2.00000 183 -3.4290 2.00000 184 -3.3978 2.00000 185 -3.3555 2.00000 186 -3.3440 2.00000 187 -3.3103 2.00000 188 -3.2913 2.00000 189 -3.2880 2.00000 190 -3.2624 2.00000 191 -3.1936 2.00000 192 -3.1591 2.00000 193 -3.1332 2.00000 194 -3.1126 2.00000 195 -3.0828 2.00000 196 -3.0106 2.00000 197 -3.0039 2.00000 198 -2.9856 2.00000 199 -2.9721 2.00000 200 -2.9204 2.00000 201 -2.9067 2.00000 202 -2.8247 2.00000 203 -2.7780 2.00000 204 -2.7682 2.00000 205 -2.7582 2.00000 206 -2.7344 2.00000 207 -2.7085 2.00000 208 -2.6886 2.00000 209 -2.5805 2.00000 210 -2.5638 2.00000 211 -2.4636 2.00000 212 -2.4354 2.00000 213 -2.4223 2.00000 214 -2.4208 2.00000 215 -2.3488 2.00000 216 -2.3221 2.00000 217 -2.3141 2.00000 218 -2.2659 2.00000 219 -2.2335 2.00000 220 -2.1730 2.00000 221 -2.1104 2.00000 222 -2.1071 2.00000 223 -2.0891 2.00000 224 -1.9713 2.00000 225 -1.9666 2.00000 226 -1.9555 2.00000 227 -1.9453 2.00000 228 -1.9241 2.00000 229 -1.7191 2.00000 230 -1.7148 2.00000 231 -1.7081 2.00000 232 -1.6897 2.00000 233 -1.6547 2.00000 234 -1.6501 2.00000 235 -1.5804 2.00000 236 -1.5505 2.00000 237 -1.4540 2.00000 238 -1.4418 2.00000 239 -1.4306 2.00000 240 -1.3718 2.00000 241 -1.3450 2.00000 242 -1.3361 2.00000 243 -1.3280 2.00000 244 -1.3243 2.00000 245 -1.3135 2.00000 246 -1.2584 2.00000 247 -1.2482 2.00000 248 -1.2390 2.00000 249 -1.2315 2.00000 250 -1.1898 2.00000 251 -1.1692 2.00000 252 -1.1542 2.00000 253 -1.1383 2.00000 254 -1.1124 2.00000 255 -1.1043 2.00000 256 -1.0981 2.00000 257 -1.0748 2.00000 258 -1.0732 2.00000 259 -1.0595 2.00000 260 -1.0580 2.00000 261 -1.0244 2.00000 262 -1.0163 2.00000 263 -1.0131 2.00000 264 -1.0015 2.00000 265 -1.0007 2.00000 266 -0.9885 2.00000 267 -0.9393 2.00000 268 -0.9234 2.00000 269 -0.9020 2.00000 270 -0.8925 2.00000 271 -0.8504 2.00000 272 -0.8447 2.00000 273 -0.8395 2.00000 274 -0.8316 2.00000 275 -0.7560 2.00000 276 -0.7475 2.00000 277 -0.7300 2.00000 278 -0.7185 2.00000 279 -0.5220 2.00000 280 -0.5138 2.00000 281 4.4266 0.00000 282 5.5615 0.00000 283 5.7376 0.00000 284 6.0755 0.00000 285 6.1761 0.00000 286 6.3264 0.00000 287 6.3944 0.00000 288 6.4368 0.00000 289 6.5795 0.00000 290 6.6830 0.00000 291 6.7787 0.00000 292 6.8786 0.00000 293 6.9442 0.00000 294 6.9748 0.00000 295 7.1089 0.00000 296 7.1184 0.00000 297 7.1207 0.00000 298 7.2192 0.00000 299 7.3181 0.00000 300 7.4218 0.00000 301 7.4534 0.00000 302 7.4832 0.00000 303 7.5356 0.00000 304 7.5508 0.00000 305 7.5525 0.00000 306 7.5649 0.00000 307 7.5854 0.00000 308 7.7029 0.00000 309 7.7033 0.00000 310 7.7472 0.00000 311 7.7901 0.00000 312 7.7955 0.00000 313 7.8310 0.00000 314 7.9149 0.00000 315 7.9181 0.00000 316 7.9269 0.00000 317 7.9587 0.00000 318 7.9608 0.00000 319 7.9835 0.00000 320 8.0182 0.00000 321 8.0379 0.00000 322 8.0575 0.00000 323 8.1083 0.00000 324 8.1666 0.00000 325 8.2243 0.00000 326 8.2297 0.00000 327 8.2364 0.00000 328 8.2846 0.00000 329 8.3436 0.00000 330 8.3769 0.00000 331 8.4149 0.00000 332 8.4474 0.00000 333 8.4671 0.00000 334 8.4831 0.00000 335 8.4994 0.00000 336 8.5227 0.00000 337 8.5648 0.00000 338 8.5713 0.00000 339 8.6546 0.00000 340 8.6797 0.00000 341 8.6860 0.00000 342 8.7091 0.00000 343 8.7333 0.00000 344 8.7546 0.00000 345 8.7712 0.00000 346 8.8267 0.00000 347 8.8471 0.00000 348 8.8832 0.00000 349 8.8983 0.00000 350 9.0024 0.00000 351 9.0393 0.00000 352 9.0994 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2759 2.00000 2 -28.2759 2.00000 3 -27.9297 2.00000 4 -27.9297 2.00000 5 -27.8218 2.00000 6 -27.8218 2.00000 7 -27.8157 2.00000 8 -27.8157 2.00000 9 -23.5678 2.00000 10 -23.5605 2.00000 11 -23.5056 2.00000 12 -23.5010 2.00000 13 -23.2906 2.00000 14 -23.2841 2.00000 15 -23.2292 2.00000 16 -23.2255 2.00000 17 -20.0976 2.00000 18 -20.0753 2.00000 19 -20.0184 2.00000 20 -20.0044 2.00000 21 -19.9414 2.00000 22 -19.9314 2.00000 23 -19.9236 2.00000 24 -19.9147 2.00000 25 -19.8629 2.00000 26 -19.8484 2.00000 27 -19.8348 2.00000 28 -19.8341 2.00000 29 -19.7456 2.00000 30 -19.7452 2.00000 31 -19.7118 2.00000 32 -19.7056 2.00000 33 -19.6927 2.00000 34 -19.6894 2.00000 35 -19.6857 2.00000 36 -19.6768 2.00000 37 -19.4237 2.00000 38 -19.3795 2.00000 39 -19.3756 2.00000 40 -19.3666 2.00000 41 -19.3338 2.00000 42 -19.3252 2.00000 43 -19.3180 2.00000 44 -19.3176 2.00000 45 -19.2959 2.00000 46 -19.2904 2.00000 47 -19.2453 2.00000 48 -19.2293 2.00000 49 -19.2058 2.00000 50 -19.1761 2.00000 51 -19.1345 2.00000 52 -19.1126 2.00000 53 -19.1081 2.00000 54 -19.0987 2.00000 55 -19.0539 2.00000 56 -19.0530 2.00000 57 -19.0512 2.00000 58 -19.0353 2.00000 59 -19.0017 2.00000 60 -18.9807 2.00000 61 -18.9437 2.00000 62 -18.9192 2.00000 63 -13.5451 2.00000 64 -13.5451 2.00000 65 -13.0057 2.00000 66 -13.0052 2.00000 67 -12.9668 2.00000 68 -12.9664 2.00000 69 -12.8651 2.00000 70 -12.8647 2.00000 71 -11.7783 2.00000 72 -11.7780 2.00000 73 -11.7742 2.00000 74 -11.7736 2.00000 75 -11.7483 2.00000 76 -11.7482 2.00000 77 -11.4596 2.00000 78 -11.4595 2.00000 79 -11.4314 2.00000 80 -11.4310 2.00000 81 -11.4202 2.00000 82 -11.4197 2.00000 83 -11.3931 2.00000 84 -11.3931 2.00000 85 -11.3631 2.00000 86 -11.3630 2.00000 87 -11.3337 2.00000 88 -11.3337 2.00000 89 -11.3081 2.00000 90 -11.3078 2.00000 91 -11.3052 2.00000 92 -11.3050 2.00000 93 -11.2927 2.00000 94 -11.2927 2.00000 95 -9.6013 2.00000 96 -9.4871 2.00000 97 -9.3943 2.00000 98 -9.2851 2.00000 99 -9.2137 2.00000 100 -9.1021 2.00000 101 -9.0001 2.00000 102 -8.8937 2.00000 103 -8.1288 2.00000 104 -8.0200 2.00000 105 -7.9489 2.00000 106 -7.8705 2.00000 107 -7.8452 2.00000 108 -7.8368 2.00000 109 -7.7992 2.00000 110 -7.7987 2.00000 111 -7.7363 2.00000 112 -7.7317 2.00000 113 -7.6346 2.00000 114 -7.6292 2.00000 115 -7.6288 2.00000 116 -7.6131 2.00000 117 -7.5760 2.00000 118 -7.5685 2.00000 119 -7.5139 2.00000 120 -7.5051 2.00000 121 -7.4220 2.00000 122 -7.3720 2.00000 123 -7.3047 2.00000 124 -7.2408 2.00000 125 -7.2033 2.00000 126 -7.1492 2.00000 127 -7.1225 2.00000 128 -7.1081 2.00000 129 -6.8890 2.00000 130 -6.8739 2.00000 131 -6.8426 2.00000 132 -6.7984 2.00000 133 -6.7465 2.00000 134 -6.7061 2.00000 135 -6.7025 2.00000 136 -6.6532 2.00000 137 -6.6046 2.00000 138 -6.5681 2.00000 139 -6.5123 2.00000 140 -6.4279 2.00000 141 -6.4070 2.00000 142 -6.4027 2.00000 143 -6.2691 2.00000 144 -6.2669 2.00000 145 -6.1272 2.00000 146 -6.1087 2.00000 147 -5.9210 2.00000 148 -5.8981 2.00000 149 -5.5109 2.00000 150 -5.4957 2.00000 151 -5.3569 2.00000 152 -5.3120 2.00000 153 -5.1116 2.00000 154 -5.0906 2.00000 155 -5.0731 2.00000 156 -5.0330 2.00000 157 -4.9298 2.00000 158 -4.8993 2.00000 159 -4.7519 2.00000 160 -4.7482 2.00000 161 -4.6459 2.00000 162 -4.6252 2.00000 163 -4.5925 2.00000 164 -4.5737 2.00000 165 -4.5094 2.00000 166 -4.4998 2.00000 167 -4.3364 2.00000 168 -4.3119 2.00000 169 -3.9543 2.00000 170 -3.8827 2.00000 171 -3.8218 2.00000 172 -3.7944 2.00000 173 -3.7711 2.00000 174 -3.7422 2.00000 175 -3.6901 2.00000 176 -3.6692 2.00000 177 -3.6026 2.00000 178 -3.5959 2.00000 179 -3.5609 2.00000 180 -3.5406 2.00000 181 -3.4414 2.00000 182 -3.4325 2.00000 183 -3.4064 2.00000 184 -3.3873 2.00000 185 -3.3418 2.00000 186 -3.3396 2.00000 187 -3.3213 2.00000 188 -3.3108 2.00000 189 -3.2714 2.00000 190 -3.2631 2.00000 191 -3.2054 2.00000 192 -3.1312 2.00000 193 -3.1290 2.00000 194 -3.0968 2.00000 195 -3.0778 2.00000 196 -3.0512 2.00000 197 -3.0418 2.00000 198 -3.0071 2.00000 199 -2.9513 2.00000 200 -2.9009 2.00000 201 -2.8614 2.00000 202 -2.8498 2.00000 203 -2.7659 2.00000 204 -2.7650 2.00000 205 -2.7459 2.00000 206 -2.7399 2.00000 207 -2.7078 2.00000 208 -2.6935 2.00000 209 -2.5895 2.00000 210 -2.5576 2.00000 211 -2.4574 2.00000 212 -2.4542 2.00000 213 -2.4036 2.00000 214 -2.3979 2.00000 215 -2.3584 2.00000 216 -2.3238 2.00000 217 -2.3153 2.00000 218 -2.2958 2.00000 219 -2.2484 2.00000 220 -2.1443 2.00000 221 -2.1290 2.00000 222 -2.0936 2.00000 223 -2.0791 2.00000 224 -1.9757 2.00000 225 -1.9722 2.00000 226 -1.9576 2.00000 227 -1.9471 2.00000 228 -1.9332 2.00000 229 -1.7192 2.00000 230 -1.7159 2.00000 231 -1.6943 2.00000 232 -1.6798 2.00000 233 -1.6715 2.00000 234 -1.6221 2.00000 235 -1.5708 2.00000 236 -1.5705 2.00000 237 -1.4637 2.00000 238 -1.4498 2.00000 239 -1.4196 2.00000 240 -1.3683 2.00000 241 -1.3653 2.00000 242 -1.3373 2.00000 243 -1.3157 2.00000 244 -1.3100 2.00000 245 -1.3001 2.00000 246 -1.2835 2.00000 247 -1.2536 2.00000 248 -1.2437 2.00000 249 -1.2209 2.00000 250 -1.1915 2.00000 251 -1.1753 2.00000 252 -1.1572 2.00000 253 -1.1425 2.00000 254 -1.1309 2.00000 255 -1.1071 2.00000 256 -1.0979 2.00000 257 -1.0771 2.00000 258 -1.0694 2.00000 259 -1.0630 2.00000 260 -1.0350 2.00000 261 -1.0340 2.00000 262 -1.0090 2.00000 263 -0.9999 2.00000 264 -0.9954 2.00000 265 -0.9765 2.00000 266 -0.9596 2.00000 267 -0.9502 2.00000 268 -0.9448 2.00000 269 -0.9123 2.00000 270 -0.9060 2.00000 271 -0.8785 2.00000 272 -0.8470 2.00000 273 -0.8415 2.00000 274 -0.8255 2.00000 275 -0.7710 2.00000 276 -0.7337 2.00000 277 -0.7251 2.00000 278 -0.6972 2.00000 279 -0.5307 2.00000 280 -0.5208 2.00000 281 4.7760 0.00000 282 4.9403 0.00000 283 5.8551 0.00000 284 5.9288 0.00000 285 6.2296 0.00000 286 6.3840 0.00000 287 6.4149 0.00000 288 6.4736 0.00000 289 6.6416 0.00000 290 6.7430 0.00000 291 6.8957 0.00000 292 6.9622 0.00000 293 7.0262 0.00000 294 7.0355 0.00000 295 7.0374 0.00000 296 7.1541 0.00000 297 7.1801 0.00000 298 7.2934 0.00000 299 7.3023 0.00000 300 7.3208 0.00000 301 7.3893 0.00000 302 7.3909 0.00000 303 7.4964 0.00000 304 7.5440 0.00000 305 7.5678 0.00000 306 7.6202 0.00000 307 7.6449 0.00000 308 7.6483 0.00000 309 7.6726 0.00000 310 7.7208 0.00000 311 7.7371 0.00000 312 7.7778 0.00000 313 7.8064 0.00000 314 7.8259 0.00000 315 7.8671 0.00000 316 7.9125 0.00000 317 7.9302 0.00000 318 7.9782 0.00000 319 7.9926 0.00000 320 8.0240 0.00000 321 8.0526 0.00000 322 8.1151 0.00000 323 8.1217 0.00000 324 8.1598 0.00000 325 8.2293 0.00000 326 8.2380 0.00000 327 8.2629 0.00000 328 8.2649 0.00000 329 8.3304 0.00000 330 8.3400 0.00000 331 8.3528 0.00000 332 8.3907 0.00000 333 8.4333 0.00000 334 8.4649 0.00000 335 8.5265 0.00000 336 8.5536 0.00000 337 8.5550 0.00000 338 8.5971 0.00000 339 8.6488 0.00000 340 8.6901 0.00000 341 8.7100 0.00000 342 8.7260 0.00000 343 8.7480 0.00000 344 8.7548 0.00000 345 8.7590 0.00000 346 8.8221 0.00000 347 8.8778 0.00000 348 8.9192 0.00000 349 8.9328 0.00000 350 8.9625 0.00000 351 8.9987 0.00000 352 9.0425 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2759 2.00000 2 -28.2759 2.00000 3 -27.9297 2.00000 4 -27.9297 2.00000 5 -27.8218 2.00000 6 -27.8218 2.00000 7 -27.8158 2.00000 8 -27.8157 2.00000 9 -23.5671 2.00000 10 -23.5612 2.00000 11 -23.5064 2.00000 12 -23.5002 2.00000 13 -23.2911 2.00000 14 -23.2836 2.00000 15 -23.2288 2.00000 16 -23.2259 2.00000 17 -20.0978 2.00000 18 -20.0755 2.00000 19 -20.0181 2.00000 20 -20.0031 2.00000 21 -19.9338 2.00000 22 -19.9318 2.00000 23 -19.9308 2.00000 24 -19.9165 2.00000 25 -19.8643 2.00000 26 -19.8458 2.00000 27 -19.8372 2.00000 28 -19.8328 2.00000 29 -19.7466 2.00000 30 -19.7439 2.00000 31 -19.7140 2.00000 32 -19.7002 2.00000 33 -19.6936 2.00000 34 -19.6923 2.00000 35 -19.6861 2.00000 36 -19.6754 2.00000 37 -19.4218 2.00000 38 -19.3811 2.00000 39 -19.3760 2.00000 40 -19.3676 2.00000 41 -19.3384 2.00000 42 -19.3220 2.00000 43 -19.3186 2.00000 44 -19.3159 2.00000 45 -19.2962 2.00000 46 -19.2886 2.00000 47 -19.2509 2.00000 48 -19.2217 2.00000 49 -19.2015 2.00000 50 -19.1823 2.00000 51 -19.1358 2.00000 52 -19.1128 2.00000 53 -19.1074 2.00000 54 -19.0983 2.00000 55 -19.0539 2.00000 56 -19.0534 2.00000 57 -19.0513 2.00000 58 -19.0345 2.00000 59 -19.0018 2.00000 60 -18.9805 2.00000 61 -18.9437 2.00000 62 -18.9194 2.00000 63 -13.5457 2.00000 64 -13.5445 2.00000 65 -13.0084 2.00000 66 -13.0024 2.00000 67 -12.9679 2.00000 68 -12.9652 2.00000 69 -12.8669 2.00000 70 -12.8629 2.00000 71 -11.7786 2.00000 72 -11.7778 2.00000 73 -11.7741 2.00000 74 -11.7737 2.00000 75 -11.7484 2.00000 76 -11.7481 2.00000 77 -11.4608 2.00000 78 -11.4581 2.00000 79 -11.4317 2.00000 80 -11.4293 2.00000 81 -11.4215 2.00000 82 -11.4205 2.00000 83 -11.3965 2.00000 84 -11.3890 2.00000 85 -11.3652 2.00000 86 -11.3618 2.00000 87 -11.3357 2.00000 88 -11.3318 2.00000 89 -11.3097 2.00000 90 -11.3058 2.00000 91 -11.3056 2.00000 92 -11.3048 2.00000 93 -11.2934 2.00000 94 -11.2921 2.00000 95 -9.6158 2.00000 96 -9.4415 2.00000 97 -9.4023 2.00000 98 -9.2631 2.00000 99 -9.2590 2.00000 100 -9.0801 2.00000 101 -9.0692 2.00000 102 -8.8410 2.00000 103 -8.1300 2.00000 104 -8.0261 2.00000 105 -7.9270 2.00000 106 -7.8891 2.00000 107 -7.8626 2.00000 108 -7.8337 2.00000 109 -7.8141 2.00000 110 -7.7946 2.00000 111 -7.7534 2.00000 112 -7.6632 2.00000 113 -7.6556 2.00000 114 -7.6499 2.00000 115 -7.6187 2.00000 116 -7.6027 2.00000 117 -7.5755 2.00000 118 -7.5621 2.00000 119 -7.5107 2.00000 120 -7.4880 2.00000 121 -7.4186 2.00000 122 -7.3979 2.00000 123 -7.3551 2.00000 124 -7.2455 2.00000 125 -7.1563 2.00000 126 -7.1446 2.00000 127 -7.1251 2.00000 128 -7.0576 2.00000 129 -6.9792 2.00000 130 -6.9156 2.00000 131 -6.7734 2.00000 132 -6.7672 2.00000 133 -6.7571 2.00000 134 -6.7168 2.00000 135 -6.6740 2.00000 136 -6.6726 2.00000 137 -6.6088 2.00000 138 -6.5862 2.00000 139 -6.5144 2.00000 140 -6.4177 2.00000 141 -6.4082 2.00000 142 -6.3958 2.00000 143 -6.2772 2.00000 144 -6.2616 2.00000 145 -6.1367 2.00000 146 -6.0971 2.00000 147 -5.9131 2.00000 148 -5.9069 2.00000 149 -5.5438 2.00000 150 -5.4454 2.00000 151 -5.3767 2.00000 152 -5.3087 2.00000 153 -5.1195 2.00000 154 -5.1116 2.00000 155 -5.0439 2.00000 156 -5.0264 2.00000 157 -4.9551 2.00000 158 -4.8538 2.00000 159 -4.7876 2.00000 160 -4.7461 2.00000 161 -4.6634 2.00000 162 -4.6114 2.00000 163 -4.5940 2.00000 164 -4.5444 2.00000 165 -4.5228 2.00000 166 -4.5081 2.00000 167 -4.3408 2.00000 168 -4.3098 2.00000 169 -3.9704 2.00000 170 -3.8609 2.00000 171 -3.8428 2.00000 172 -3.7962 2.00000 173 -3.7627 2.00000 174 -3.7574 2.00000 175 -3.6574 2.00000 176 -3.6425 2.00000 177 -3.6370 2.00000 178 -3.5774 2.00000 179 -3.5680 2.00000 180 -3.5488 2.00000 181 -3.4702 2.00000 182 -3.4188 2.00000 183 -3.4115 2.00000 184 -3.3883 2.00000 185 -3.3545 2.00000 186 -3.3331 2.00000 187 -3.3161 2.00000 188 -3.2942 2.00000 189 -3.2758 2.00000 190 -3.2535 2.00000 191 -3.2022 2.00000 192 -3.1679 2.00000 193 -3.1326 2.00000 194 -3.1019 2.00000 195 -3.0582 2.00000 196 -3.0374 2.00000 197 -3.0310 2.00000 198 -2.9813 2.00000 199 -2.9609 2.00000 200 -2.8992 2.00000 201 -2.8716 2.00000 202 -2.8220 2.00000 203 -2.7692 2.00000 204 -2.7667 2.00000 205 -2.7623 2.00000 206 -2.7326 2.00000 207 -2.7308 2.00000 208 -2.6788 2.00000 209 -2.6010 2.00000 210 -2.5495 2.00000 211 -2.4835 2.00000 212 -2.4375 2.00000 213 -2.3911 2.00000 214 -2.3893 2.00000 215 -2.3844 2.00000 216 -2.3201 2.00000 217 -2.3190 2.00000 218 -2.2535 2.00000 219 -2.2229 2.00000 220 -2.1893 2.00000 221 -2.1031 2.00000 222 -2.0996 2.00000 223 -2.0955 2.00000 224 -1.9824 2.00000 225 -1.9808 2.00000 226 -1.9690 2.00000 227 -1.9517 2.00000 228 -1.9259 2.00000 229 -1.7164 2.00000 230 -1.7088 2.00000 231 -1.6941 2.00000 232 -1.6814 2.00000 233 -1.6750 2.00000 234 -1.6213 2.00000 235 -1.5723 2.00000 236 -1.5642 2.00000 237 -1.4516 2.00000 238 -1.4458 2.00000 239 -1.4401 2.00000 240 -1.3888 2.00000 241 -1.3716 2.00000 242 -1.3340 2.00000 243 -1.3210 2.00000 244 -1.3131 2.00000 245 -1.3037 2.00000 246 -1.2892 2.00000 247 -1.2396 2.00000 248 -1.2171 2.00000 249 -1.2079 2.00000 250 -1.1979 2.00000 251 -1.1858 2.00000 252 -1.1534 2.00000 253 -1.1428 2.00000 254 -1.1328 2.00000 255 -1.0922 2.00000 256 -1.0858 2.00000 257 -1.0783 2.00000 258 -1.0759 2.00000 259 -1.0712 2.00000 260 -1.0586 2.00000 261 -1.0333 2.00000 262 -1.0301 2.00000 263 -1.0071 2.00000 264 -0.9713 2.00000 265 -0.9703 2.00000 266 -0.9638 2.00000 267 -0.9564 2.00000 268 -0.9255 2.00000 269 -0.9002 2.00000 270 -0.8984 2.00000 271 -0.8790 2.00000 272 -0.8716 2.00000 273 -0.8411 2.00000 274 -0.8289 2.00000 275 -0.7686 2.00000 276 -0.7399 2.00000 277 -0.7225 2.00000 278 -0.7016 2.00000 279 -0.5277 2.00000 280 -0.5153 2.00000 281 4.9678 0.00000 282 5.1300 0.00000 283 5.2166 0.00000 284 5.7529 0.00000 285 6.3297 0.00000 286 6.3802 0.00000 287 6.5930 0.00000 288 6.6595 0.00000 289 6.7653 0.00000 290 6.8172 0.00000 291 6.8499 0.00000 292 6.9154 0.00000 293 7.0334 0.00000 294 7.1026 0.00000 295 7.1268 0.00000 296 7.1451 0.00000 297 7.1625 0.00000 298 7.1962 0.00000 299 7.2443 0.00000 300 7.2750 0.00000 301 7.3511 0.00000 302 7.4901 0.00000 303 7.5092 0.00000 304 7.5637 0.00000 305 7.5945 0.00000 306 7.6265 0.00000 307 7.6548 0.00000 308 7.6665 0.00000 309 7.6965 0.00000 310 7.6992 0.00000 311 7.7638 0.00000 312 7.7674 0.00000 313 7.8008 0.00000 314 7.8305 0.00000 315 7.8373 0.00000 316 7.8952 0.00000 317 7.8990 0.00000 318 7.9091 0.00000 319 7.9151 0.00000 320 8.0174 0.00000 321 8.0349 0.00000 322 8.0832 0.00000 323 8.1731 0.00000 324 8.1929 0.00000 325 8.2106 0.00000 326 8.2370 0.00000 327 8.2594 0.00000 328 8.2639 0.00000 329 8.3500 0.00000 330 8.3929 0.00000 331 8.4122 0.00000 332 8.4354 0.00000 333 8.4368 0.00000 334 8.4967 0.00000 335 8.5109 0.00000 336 8.5119 0.00000 337 8.5419 0.00000 338 8.5646 0.00000 339 8.6099 0.00000 340 8.6186 0.00000 341 8.6446 0.00000 342 8.6572 0.00000 343 8.6914 0.00000 344 8.7858 0.00000 345 8.7940 0.00000 346 8.8143 0.00000 347 8.8209 0.00000 348 8.8765 0.00000 349 8.9024 0.00000 350 8.9587 0.00000 351 8.9869 0.00000 352 9.0096 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2759 2.00000 2 -28.2759 2.00000 3 -27.9297 2.00000 4 -27.9297 2.00000 5 -27.8218 2.00000 6 -27.8218 2.00000 7 -27.8158 2.00000 8 -27.8157 2.00000 9 -23.5683 2.00000 10 -23.5594 2.00000 11 -23.5047 2.00000 12 -23.5017 2.00000 13 -23.2906 2.00000 14 -23.2848 2.00000 15 -23.2298 2.00000 16 -23.2253 2.00000 17 -20.1005 2.00000 18 -20.0747 2.00000 19 -20.0351 2.00000 20 -19.9867 2.00000 21 -19.9419 2.00000 22 -19.9259 2.00000 23 -19.9231 2.00000 24 -19.9178 2.00000 25 -19.8576 2.00000 26 -19.8539 2.00000 27 -19.8321 2.00000 28 -19.8317 2.00000 29 -19.7465 2.00000 30 -19.7438 2.00000 31 -19.7189 2.00000 32 -19.7125 2.00000 33 -19.6964 2.00000 34 -19.6866 2.00000 35 -19.6864 2.00000 36 -19.6663 2.00000 37 -19.4205 2.00000 38 -19.3772 2.00000 39 -19.3762 2.00000 40 -19.3652 2.00000 41 -19.3299 2.00000 42 -19.3292 2.00000 43 -19.3206 2.00000 44 -19.3159 2.00000 45 -19.2947 2.00000 46 -19.2873 2.00000 47 -19.2400 2.00000 48 -19.2303 2.00000 49 -19.2166 2.00000 50 -19.1738 2.00000 51 -19.1334 2.00000 52 -19.1155 2.00000 53 -19.1096 2.00000 54 -19.0984 2.00000 55 -19.0549 2.00000 56 -19.0544 2.00000 57 -19.0530 2.00000 58 -19.0359 2.00000 59 -19.0010 2.00000 60 -18.9801 2.00000 61 -18.9439 2.00000 62 -18.9193 2.00000 63 -13.5477 2.00000 64 -13.5472 2.00000 65 -13.0092 2.00000 66 -13.0036 2.00000 67 -12.9610 2.00000 68 -12.9599 2.00000 69 -12.8672 2.00000 70 -12.8623 2.00000 71 -11.7790 2.00000 72 -11.7784 2.00000 73 -11.7749 2.00000 74 -11.7734 2.00000 75 -11.7506 2.00000 76 -11.7500 2.00000 77 -11.4612 2.00000 78 -11.4583 2.00000 79 -11.4327 2.00000 80 -11.4291 2.00000 81 -11.4210 2.00000 82 -11.4204 2.00000 83 -11.3972 2.00000 84 -11.3900 2.00000 85 -11.3655 2.00000 86 -11.3609 2.00000 87 -11.3358 2.00000 88 -11.3319 2.00000 89 -11.3085 2.00000 90 -11.3063 2.00000 91 -11.3062 2.00000 92 -11.3050 2.00000 93 -11.2936 2.00000 94 -11.2917 2.00000 95 -9.5660 2.00000 96 -9.3794 2.00000 97 -9.3622 2.00000 98 -9.3302 2.00000 99 -9.1898 2.00000 100 -9.1271 2.00000 101 -9.1074 2.00000 102 -8.9474 2.00000 103 -8.0902 2.00000 104 -8.0817 2.00000 105 -8.0000 2.00000 106 -7.8717 2.00000 107 -7.8636 2.00000 108 -7.8559 2.00000 109 -7.7893 2.00000 110 -7.7557 2.00000 111 -7.7418 2.00000 112 -7.6999 2.00000 113 -7.6721 2.00000 114 -7.6555 2.00000 115 -7.6459 2.00000 116 -7.6038 2.00000 117 -7.5620 2.00000 118 -7.5389 2.00000 119 -7.4930 2.00000 120 -7.4850 2.00000 121 -7.4560 2.00000 122 -7.3416 2.00000 123 -7.3328 2.00000 124 -7.2692 2.00000 125 -7.2198 2.00000 126 -7.1255 2.00000 127 -7.0483 2.00000 128 -7.0408 2.00000 129 -6.8929 2.00000 130 -6.8918 2.00000 131 -6.8542 2.00000 132 -6.8030 2.00000 133 -6.7252 2.00000 134 -6.7226 2.00000 135 -6.6968 2.00000 136 -6.6669 2.00000 137 -6.5460 2.00000 138 -6.5246 2.00000 139 -6.5129 2.00000 140 -6.4607 2.00000 141 -6.4469 2.00000 142 -6.3394 2.00000 143 -6.3309 2.00000 144 -6.2987 2.00000 145 -6.1212 2.00000 146 -6.1118 2.00000 147 -5.9231 2.00000 148 -5.8868 2.00000 149 -5.5281 2.00000 150 -5.4635 2.00000 151 -5.3178 2.00000 152 -5.3025 2.00000 153 -5.1501 2.00000 154 -5.0965 2.00000 155 -5.0462 2.00000 156 -5.0356 2.00000 157 -4.9842 2.00000 158 -4.8399 2.00000 159 -4.7386 2.00000 160 -4.7145 2.00000 161 -4.7015 2.00000 162 -4.6596 2.00000 163 -4.6286 2.00000 164 -4.5367 2.00000 165 -4.4879 2.00000 166 -4.4527 2.00000 167 -4.4189 2.00000 168 -4.3920 2.00000 169 -3.9305 2.00000 170 -3.9236 2.00000 171 -3.8806 2.00000 172 -3.7695 2.00000 173 -3.7518 2.00000 174 -3.7316 2.00000 175 -3.6318 2.00000 176 -3.6059 2.00000 177 -3.5539 2.00000 178 -3.4971 2.00000 179 -3.4961 2.00000 180 -3.4790 2.00000 181 -3.4770 2.00000 182 -3.4025 2.00000 183 -3.3806 2.00000 184 -3.3681 2.00000 185 -3.3343 2.00000 186 -3.3314 2.00000 187 -3.3053 2.00000 188 -3.2878 2.00000 189 -3.2852 2.00000 190 -3.2348 2.00000 191 -3.2296 2.00000 192 -3.2125 2.00000 193 -3.1631 2.00000 194 -3.1202 2.00000 195 -3.1075 2.00000 196 -3.0601 2.00000 197 -3.0454 2.00000 198 -3.0300 2.00000 199 -2.9783 2.00000 200 -2.9551 2.00000 201 -2.8997 2.00000 202 -2.8237 2.00000 203 -2.8181 2.00000 204 -2.8092 2.00000 205 -2.7927 2.00000 206 -2.7856 2.00000 207 -2.7268 2.00000 208 -2.7063 2.00000 209 -2.5777 2.00000 210 -2.5623 2.00000 211 -2.4613 2.00000 212 -2.4214 2.00000 213 -2.4199 2.00000 214 -2.3859 2.00000 215 -2.3687 2.00000 216 -2.3358 2.00000 217 -2.3138 2.00000 218 -2.1810 2.00000 219 -2.1701 2.00000 220 -2.1461 2.00000 221 -2.1197 2.00000 222 -2.0982 2.00000 223 -2.0567 2.00000 224 -1.9805 2.00000 225 -1.9608 2.00000 226 -1.9562 2.00000 227 -1.9552 2.00000 228 -1.9507 2.00000 229 -1.6954 2.00000 230 -1.6908 2.00000 231 -1.6808 2.00000 232 -1.6788 2.00000 233 -1.6748 2.00000 234 -1.6432 2.00000 235 -1.5911 2.00000 236 -1.5864 2.00000 237 -1.4792 2.00000 238 -1.4477 2.00000 239 -1.4310 2.00000 240 -1.3642 2.00000 241 -1.3520 2.00000 242 -1.3357 2.00000 243 -1.3198 2.00000 244 -1.3192 2.00000 245 -1.3024 2.00000 246 -1.2663 2.00000 247 -1.2391 2.00000 248 -1.2323 2.00000 249 -1.2298 2.00000 250 -1.1868 2.00000 251 -1.1505 2.00000 252 -1.1431 2.00000 253 -1.1430 2.00000 254 -1.1137 2.00000 255 -1.1073 2.00000 256 -1.1014 2.00000 257 -1.0902 2.00000 258 -1.0892 2.00000 259 -1.0835 2.00000 260 -1.0570 2.00000 261 -1.0333 2.00000 262 -1.0318 2.00000 263 -1.0089 2.00000 264 -1.0081 2.00000 265 -0.9951 2.00000 266 -0.9777 2.00000 267 -0.9483 2.00000 268 -0.9290 2.00000 269 -0.9249 2.00000 270 -0.9049 2.00000 271 -0.9005 2.00000 272 -0.8477 2.00000 273 -0.8474 2.00000 274 -0.8317 2.00000 275 -0.7766 2.00000 276 -0.7409 2.00000 277 -0.7346 2.00000 278 -0.7196 2.00000 279 -0.5261 2.00000 280 -0.5060 2.00000 281 4.9927 0.00000 282 5.2072 0.00000 283 5.9580 0.00000 284 5.9886 0.00000 285 6.0691 0.00000 286 6.2084 0.00000 287 6.3764 0.00000 288 6.5392 0.00000 289 6.5426 0.00000 290 6.5945 0.00000 291 6.8019 0.00000 292 6.8066 0.00000 293 6.8350 0.00000 294 6.9396 0.00000 295 7.0725 0.00000 296 7.0741 0.00000 297 7.1411 0.00000 298 7.1513 0.00000 299 7.1803 0.00000 300 7.3239 0.00000 301 7.3788 0.00000 302 7.4174 0.00000 303 7.4848 0.00000 304 7.5147 0.00000 305 7.5739 0.00000 306 7.5753 0.00000 307 7.6360 0.00000 308 7.6762 0.00000 309 7.7089 0.00000 310 7.7883 0.00000 311 7.8130 0.00000 312 7.8132 0.00000 313 7.8380 0.00000 314 7.8679 0.00000 315 7.8768 0.00000 316 7.9288 0.00000 317 7.9908 0.00000 318 8.0336 0.00000 319 8.0345 0.00000 320 8.0755 0.00000 321 8.1254 0.00000 322 8.1259 0.00000 323 8.1859 0.00000 324 8.1898 0.00000 325 8.2629 0.00000 326 8.2650 0.00000 327 8.3134 0.00000 328 8.3387 0.00000 329 8.3640 0.00000 330 8.3731 0.00000 331 8.3804 0.00000 332 8.4798 0.00000 333 8.5200 0.00000 334 8.5420 0.00000 335 8.5561 0.00000 336 8.5840 0.00000 337 8.5888 0.00000 338 8.6504 0.00000 339 8.6509 0.00000 340 8.6638 0.00000 341 8.6675 0.00000 342 8.7206 0.00000 343 8.7243 0.00000 344 8.7309 0.00000 345 8.8366 0.00000 346 8.8404 0.00000 347 8.8604 0.00000 348 8.8743 0.00000 349 8.9202 0.00000 350 8.9279 0.00000 351 8.9869 0.00000 352 9.0218 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2759 2.00000 2 -28.2759 2.00000 3 -27.9297 2.00000 4 -27.9297 2.00000 5 -27.8218 2.00000 6 -27.8218 2.00000 7 -27.8157 2.00000 8 -27.8157 2.00000 9 -23.5676 2.00000 10 -23.5602 2.00000 11 -23.5055 2.00000 12 -23.5009 2.00000 13 -23.2910 2.00000 14 -23.2844 2.00000 15 -23.2294 2.00000 16 -23.2257 2.00000 17 -20.1002 2.00000 18 -20.0747 2.00000 19 -20.0357 2.00000 20 -19.9866 2.00000 21 -19.9376 2.00000 22 -19.9285 2.00000 23 -19.9216 2.00000 24 -19.9211 2.00000 25 -19.8547 2.00000 26 -19.8531 2.00000 27 -19.8342 2.00000 28 -19.8337 2.00000 29 -19.7454 2.00000 30 -19.7454 2.00000 31 -19.7159 2.00000 32 -19.7157 2.00000 33 -19.6924 2.00000 34 -19.6904 2.00000 35 -19.6864 2.00000 36 -19.6653 2.00000 37 -19.4183 2.00000 38 -19.3789 2.00000 39 -19.3771 2.00000 40 -19.3661 2.00000 41 -19.3340 2.00000 42 -19.3252 2.00000 43 -19.3189 2.00000 44 -19.3177 2.00000 45 -19.2944 2.00000 46 -19.2866 2.00000 47 -19.2454 2.00000 48 -19.2262 2.00000 49 -19.2089 2.00000 50 -19.1801 2.00000 51 -19.1336 2.00000 52 -19.1150 2.00000 53 -19.1102 2.00000 54 -19.0978 2.00000 55 -19.0560 2.00000 56 -19.0535 2.00000 57 -19.0534 2.00000 58 -19.0352 2.00000 59 -19.0011 2.00000 60 -18.9800 2.00000 61 -18.9438 2.00000 62 -18.9196 2.00000 63 -13.5475 2.00000 64 -13.5473 2.00000 65 -13.0066 2.00000 66 -13.0064 2.00000 67 -12.9605 2.00000 68 -12.9603 2.00000 69 -12.8647 2.00000 70 -12.8645 2.00000 71 -11.7790 2.00000 72 -11.7786 2.00000 73 -11.7744 2.00000 74 -11.7738 2.00000 75 -11.7503 2.00000 76 -11.7502 2.00000 77 -11.4599 2.00000 78 -11.4598 2.00000 79 -11.4319 2.00000 80 -11.4315 2.00000 81 -11.4202 2.00000 82 -11.4197 2.00000 83 -11.3939 2.00000 84 -11.3939 2.00000 85 -11.3630 2.00000 86 -11.3630 2.00000 87 -11.3338 2.00000 88 -11.3338 2.00000 89 -11.3076 2.00000 90 -11.3073 2.00000 91 -11.3058 2.00000 92 -11.3056 2.00000 93 -11.2926 2.00000 94 -11.2925 2.00000 95 -9.5659 2.00000 96 -9.3789 2.00000 97 -9.3613 2.00000 98 -9.3232 2.00000 99 -9.1912 2.00000 100 -9.1361 2.00000 101 -9.1102 2.00000 102 -8.9422 2.00000 103 -8.0904 2.00000 104 -8.0799 2.00000 105 -8.0026 2.00000 106 -7.8787 2.00000 107 -7.8698 2.00000 108 -7.8209 2.00000 109 -7.7923 2.00000 110 -7.7674 2.00000 111 -7.7528 2.00000 112 -7.7341 2.00000 113 -7.6821 2.00000 114 -7.6316 2.00000 115 -7.6167 2.00000 116 -7.5841 2.00000 117 -7.5677 2.00000 118 -7.5481 2.00000 119 -7.5003 2.00000 120 -7.4804 2.00000 121 -7.4447 2.00000 122 -7.3524 2.00000 123 -7.3340 2.00000 124 -7.2732 2.00000 125 -7.2257 2.00000 126 -7.1190 2.00000 127 -7.0522 2.00000 128 -7.0378 2.00000 129 -6.9068 2.00000 130 -6.8777 2.00000 131 -6.8508 2.00000 132 -6.8094 2.00000 133 -6.7311 2.00000 134 -6.7099 2.00000 135 -6.7010 2.00000 136 -6.6907 2.00000 137 -6.5341 2.00000 138 -6.5187 2.00000 139 -6.4862 2.00000 140 -6.4801 2.00000 141 -6.4434 2.00000 142 -6.3399 2.00000 143 -6.3203 2.00000 144 -6.3160 2.00000 145 -6.1225 2.00000 146 -6.1091 2.00000 147 -5.9141 2.00000 148 -5.8965 2.00000 149 -5.5058 2.00000 150 -5.4741 2.00000 151 -5.3255 2.00000 152 -5.3150 2.00000 153 -5.1211 2.00000 154 -5.1132 2.00000 155 -5.0707 2.00000 156 -5.0366 2.00000 157 -4.9148 2.00000 158 -4.9002 2.00000 159 -4.7175 2.00000 160 -4.7077 2.00000 161 -4.6950 2.00000 162 -4.6735 2.00000 163 -4.5933 2.00000 164 -4.5857 2.00000 165 -4.4872 2.00000 166 -4.4579 2.00000 167 -4.4233 2.00000 168 -4.3886 2.00000 169 -3.9343 2.00000 170 -3.9335 2.00000 171 -3.8663 2.00000 172 -3.7568 2.00000 173 -3.7488 2.00000 174 -3.7384 2.00000 175 -3.6386 2.00000 176 -3.5966 2.00000 177 -3.5423 2.00000 178 -3.5124 2.00000 179 -3.4948 2.00000 180 -3.4924 2.00000 181 -3.4814 2.00000 182 -3.3848 2.00000 183 -3.3816 2.00000 184 -3.3761 2.00000 185 -3.3452 2.00000 186 -3.3194 2.00000 187 -3.3164 2.00000 188 -3.2868 2.00000 189 -3.2628 2.00000 190 -3.2389 2.00000 191 -3.2258 2.00000 192 -3.2044 2.00000 193 -3.1716 2.00000 194 -3.1013 2.00000 195 -3.0951 2.00000 196 -3.0804 2.00000 197 -3.0329 2.00000 198 -3.0145 2.00000 199 -2.9635 2.00000 200 -2.9581 2.00000 201 -2.8976 2.00000 202 -2.8894 2.00000 203 -2.8274 2.00000 204 -2.8059 2.00000 205 -2.7876 2.00000 206 -2.7639 2.00000 207 -2.7326 2.00000 208 -2.7189 2.00000 209 -2.5716 2.00000 210 -2.5430 2.00000 211 -2.4562 2.00000 212 -2.4364 2.00000 213 -2.3978 2.00000 214 -2.3903 2.00000 215 -2.3770 2.00000 216 -2.3299 2.00000 217 -2.3171 2.00000 218 -2.1962 2.00000 219 -2.1905 2.00000 220 -2.1193 2.00000 221 -2.1191 2.00000 222 -2.0952 2.00000 223 -2.0631 2.00000 224 -1.9809 2.00000 225 -1.9728 2.00000 226 -1.9649 2.00000 227 -1.9623 2.00000 228 -1.9431 2.00000 229 -1.7014 2.00000 230 -1.6869 2.00000 231 -1.6824 2.00000 232 -1.6740 2.00000 233 -1.6624 2.00000 234 -1.6423 2.00000 235 -1.5969 2.00000 236 -1.5713 2.00000 237 -1.4889 2.00000 238 -1.4422 2.00000 239 -1.4302 2.00000 240 -1.3711 2.00000 241 -1.3560 2.00000 242 -1.3291 2.00000 243 -1.3165 2.00000 244 -1.3122 2.00000 245 -1.3122 2.00000 246 -1.2775 2.00000 247 -1.2629 2.00000 248 -1.2303 2.00000 249 -1.1947 2.00000 250 -1.1807 2.00000 251 -1.1682 2.00000 252 -1.1612 2.00000 253 -1.1461 2.00000 254 -1.1381 2.00000 255 -1.1251 2.00000 256 -1.0969 2.00000 257 -1.0928 2.00000 258 -1.0554 2.00000 259 -1.0523 2.00000 260 -1.0462 2.00000 261 -1.0234 2.00000 262 -1.0016 2.00000 263 -0.9968 2.00000 264 -0.9912 2.00000 265 -0.9881 2.00000 266 -0.9839 2.00000 267 -0.9800 2.00000 268 -0.9607 2.00000 269 -0.9122 2.00000 270 -0.9120 2.00000 271 -0.8912 2.00000 272 -0.8791 2.00000 273 -0.8402 2.00000 274 -0.8349 2.00000 275 -0.8043 2.00000 276 -0.7393 2.00000 277 -0.7283 2.00000 278 -0.6917 2.00000 279 -0.5273 2.00000 280 -0.5191 2.00000 281 5.1635 0.00000 282 5.4693 0.00000 283 5.5316 0.00000 284 5.6071 0.00000 285 6.1360 0.00000 286 6.1912 0.00000 287 6.3731 0.00000 288 6.5405 0.00000 289 6.5428 0.00000 290 6.6548 0.00000 291 6.8411 0.00000 292 6.8415 0.00000 293 6.9672 0.00000 294 7.0825 0.00000 295 7.1011 0.00000 296 7.1080 0.00000 297 7.1412 0.00000 298 7.2437 0.00000 299 7.2761 0.00000 300 7.2988 0.00000 301 7.3780 0.00000 302 7.4134 0.00000 303 7.4199 0.00000 304 7.5521 0.00000 305 7.5859 0.00000 306 7.5921 0.00000 307 7.6576 0.00000 308 7.6658 0.00000 309 7.6775 0.00000 310 7.7072 0.00000 311 7.7621 0.00000 312 7.8257 0.00000 313 7.8292 0.00000 314 7.8544 0.00000 315 7.9059 0.00000 316 7.9459 0.00000 317 7.9557 0.00000 318 7.9669 0.00000 319 8.0184 0.00000 320 8.0554 0.00000 321 8.0989 0.00000 322 8.1646 0.00000 323 8.1985 0.00000 324 8.2018 0.00000 325 8.2286 0.00000 326 8.2615 0.00000 327 8.2751 0.00000 328 8.2925 0.00000 329 8.3462 0.00000 330 8.3655 0.00000 331 8.3998 0.00000 332 8.4067 0.00000 333 8.4188 0.00000 334 8.5028 0.00000 335 8.5299 0.00000 336 8.5699 0.00000 337 8.5806 0.00000 338 8.6082 0.00000 339 8.6296 0.00000 340 8.6784 0.00000 341 8.6946 0.00000 342 8.7484 0.00000 343 8.7919 0.00000 344 8.8347 0.00000 345 8.8464 0.00000 346 8.8693 0.00000 347 8.9069 0.00000 348 8.9209 0.00000 349 8.9685 0.00000 350 8.9850 0.00000 351 9.0057 0.00000 352 9.0581 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2759 2.00000 2 -28.2759 2.00000 3 -27.9297 2.00000 4 -27.9297 2.00000 5 -27.8218 2.00000 6 -27.8218 2.00000 7 -27.8158 2.00000 8 -27.8157 2.00000 9 -23.5668 2.00000 10 -23.5610 2.00000 11 -23.5063 2.00000 12 -23.5001 2.00000 13 -23.2914 2.00000 14 -23.2840 2.00000 15 -23.2289 2.00000 16 -23.2261 2.00000 17 -20.1003 2.00000 18 -20.0749 2.00000 19 -20.0357 2.00000 20 -19.9849 2.00000 21 -19.9339 2.00000 22 -19.9290 2.00000 23 -19.9260 2.00000 24 -19.9225 2.00000 25 -19.8555 2.00000 26 -19.8481 2.00000 27 -19.8356 2.00000 28 -19.8351 2.00000 29 -19.7470 2.00000 30 -19.7442 2.00000 31 -19.7176 2.00000 32 -19.7136 2.00000 33 -19.6930 2.00000 34 -19.6889 2.00000 35 -19.6884 2.00000 36 -19.6641 2.00000 37 -19.4161 2.00000 38 -19.3806 2.00000 39 -19.3775 2.00000 40 -19.3671 2.00000 41 -19.3387 2.00000 42 -19.3221 2.00000 43 -19.3185 2.00000 44 -19.3169 2.00000 45 -19.2943 2.00000 46 -19.2861 2.00000 47 -19.2504 2.00000 48 -19.2185 2.00000 49 -19.2064 2.00000 50 -19.1830 2.00000 51 -19.1349 2.00000 52 -19.1154 2.00000 53 -19.1106 2.00000 54 -19.0975 2.00000 55 -19.0569 2.00000 56 -19.0541 2.00000 57 -19.0524 2.00000 58 -19.0345 2.00000 59 -19.0011 2.00000 60 -18.9799 2.00000 61 -18.9438 2.00000 62 -18.9198 2.00000 63 -13.5479 2.00000 64 -13.5470 2.00000 65 -13.0089 2.00000 66 -13.0040 2.00000 67 -12.9614 2.00000 68 -12.9592 2.00000 69 -12.8672 2.00000 70 -12.8621 2.00000 71 -11.7789 2.00000 72 -11.7787 2.00000 73 -11.7755 2.00000 74 -11.7728 2.00000 75 -11.7504 2.00000 76 -11.7501 2.00000 77 -11.4611 2.00000 78 -11.4584 2.00000 79 -11.4324 2.00000 80 -11.4298 2.00000 81 -11.4211 2.00000 82 -11.4205 2.00000 83 -11.3978 2.00000 84 -11.3895 2.00000 85 -11.3651 2.00000 86 -11.3617 2.00000 87 -11.3361 2.00000 88 -11.3316 2.00000 89 -11.3087 2.00000 90 -11.3068 2.00000 91 -11.3059 2.00000 92 -11.3047 2.00000 93 -11.2937 2.00000 94 -11.2915 2.00000 95 -9.5656 2.00000 96 -9.3782 2.00000 97 -9.3615 2.00000 98 -9.3143 2.00000 99 -9.1957 2.00000 100 -9.1392 2.00000 101 -9.1168 2.00000 102 -8.9372 2.00000 103 -8.0915 2.00000 104 -8.0788 2.00000 105 -8.0054 2.00000 106 -7.8880 2.00000 107 -7.8538 2.00000 108 -7.8127 2.00000 109 -7.7996 2.00000 110 -7.7935 2.00000 111 -7.7486 2.00000 112 -7.6992 2.00000 113 -7.6867 2.00000 114 -7.6541 2.00000 115 -7.6233 2.00000 116 -7.5949 2.00000 117 -7.5423 2.00000 118 -7.5210 2.00000 119 -7.5056 2.00000 120 -7.4815 2.00000 121 -7.4471 2.00000 122 -7.3736 2.00000 123 -7.3311 2.00000 124 -7.2846 2.00000 125 -7.2177 2.00000 126 -7.1122 2.00000 127 -7.0489 2.00000 128 -7.0263 2.00000 129 -6.9062 2.00000 130 -6.9011 2.00000 131 -6.8470 2.00000 132 -6.7741 2.00000 133 -6.7643 2.00000 134 -6.7595 2.00000 135 -6.6948 2.00000 136 -6.6619 2.00000 137 -6.5189 2.00000 138 -6.5068 2.00000 139 -6.4907 2.00000 140 -6.4836 2.00000 141 -6.4426 2.00000 142 -6.3416 2.00000 143 -6.3390 2.00000 144 -6.2994 2.00000 145 -6.1353 2.00000 146 -6.0935 2.00000 147 -5.9079 2.00000 148 -5.9074 2.00000 149 -5.5259 2.00000 150 -5.4183 2.00000 151 -5.3575 2.00000 152 -5.3118 2.00000 153 -5.1337 2.00000 154 -5.1055 2.00000 155 -5.0785 2.00000 156 -5.0283 2.00000 157 -4.9731 2.00000 158 -4.8351 2.00000 159 -4.7148 2.00000 160 -4.7022 2.00000 161 -4.6897 2.00000 162 -4.6853 2.00000 163 -4.6298 2.00000 164 -4.5679 2.00000 165 -4.4805 2.00000 166 -4.4652 2.00000 167 -4.4212 2.00000 168 -4.3935 2.00000 169 -3.9351 2.00000 170 -3.9251 2.00000 171 -3.8835 2.00000 172 -3.7760 2.00000 173 -3.7414 2.00000 174 -3.7104 2.00000 175 -3.6260 2.00000 176 -3.5816 2.00000 177 -3.5321 2.00000 178 -3.5237 2.00000 179 -3.5097 2.00000 180 -3.5067 2.00000 181 -3.4548 2.00000 182 -3.4197 2.00000 183 -3.3971 2.00000 184 -3.3549 2.00000 185 -3.3192 2.00000 186 -3.3159 2.00000 187 -3.3097 2.00000 188 -3.2816 2.00000 189 -3.2626 2.00000 190 -3.2412 2.00000 191 -3.2355 2.00000 192 -3.2012 2.00000 193 -3.1706 2.00000 194 -3.1138 2.00000 195 -3.1130 2.00000 196 -3.0961 2.00000 197 -3.0315 2.00000 198 -2.9923 2.00000 199 -2.9777 2.00000 200 -2.9443 2.00000 201 -2.8873 2.00000 202 -2.8827 2.00000 203 -2.8383 2.00000 204 -2.8146 2.00000 205 -2.7844 2.00000 206 -2.7423 2.00000 207 -2.7294 2.00000 208 -2.7139 2.00000 209 -2.6069 2.00000 210 -2.5254 2.00000 211 -2.4588 2.00000 212 -2.4256 2.00000 213 -2.4148 2.00000 214 -2.3871 2.00000 215 -2.3547 2.00000 216 -2.3437 2.00000 217 -2.3179 2.00000 218 -2.1996 2.00000 219 -2.1674 2.00000 220 -2.1387 2.00000 221 -2.1136 2.00000 222 -2.1120 2.00000 223 -2.0652 2.00000 224 -1.9993 2.00000 225 -1.9630 2.00000 226 -1.9619 2.00000 227 -1.9586 2.00000 228 -1.9563 2.00000 229 -1.6986 2.00000 230 -1.6886 2.00000 231 -1.6809 2.00000 232 -1.6726 2.00000 233 -1.6512 2.00000 234 -1.6436 2.00000 235 -1.5886 2.00000 236 -1.5681 2.00000 237 -1.4766 2.00000 238 -1.4464 2.00000 239 -1.4259 2.00000 240 -1.4033 2.00000 241 -1.3539 2.00000 242 -1.3436 2.00000 243 -1.3383 2.00000 244 -1.3238 2.00000 245 -1.3088 2.00000 246 -1.3052 2.00000 247 -1.2346 2.00000 248 -1.2270 2.00000 249 -1.1868 2.00000 250 -1.1776 2.00000 251 -1.1596 2.00000 252 -1.1522 2.00000 253 -1.1326 2.00000 254 -1.1270 2.00000 255 -1.1007 2.00000 256 -1.0795 2.00000 257 -1.0752 2.00000 258 -1.0721 2.00000 259 -1.0715 2.00000 260 -1.0526 2.00000 261 -1.0506 2.00000 262 -1.0190 2.00000 263 -1.0178 2.00000 264 -0.9853 2.00000 265 -0.9786 2.00000 266 -0.9735 2.00000 267 -0.9559 2.00000 268 -0.9449 2.00000 269 -0.9176 2.00000 270 -0.9159 2.00000 271 -0.8904 2.00000 272 -0.8796 2.00000 273 -0.8417 2.00000 274 -0.8369 2.00000 275 -0.8209 2.00000 276 -0.7491 2.00000 277 -0.7210 2.00000 278 -0.6952 2.00000 279 -0.5203 2.00000 280 -0.5177 2.00000 281 5.2544 0.00000 282 5.4734 0.00000 283 5.6942 0.00000 284 5.7350 0.00000 285 5.7962 0.00000 286 5.9289 0.00000 287 6.1535 0.00000 288 6.4287 0.00000 289 6.7479 0.00000 290 6.7596 0.00000 291 6.8882 0.00000 292 7.0083 0.00000 293 7.0238 0.00000 294 7.0962 0.00000 295 7.1247 0.00000 296 7.1367 0.00000 297 7.1566 0.00000 298 7.2182 0.00000 299 7.2483 0.00000 300 7.3466 0.00000 301 7.3843 0.00000 302 7.4901 0.00000 303 7.5193 0.00000 304 7.5359 0.00000 305 7.5605 0.00000 306 7.6143 0.00000 307 7.6430 0.00000 308 7.6646 0.00000 309 7.6788 0.00000 310 7.7748 0.00000 311 7.7899 0.00000 312 7.7980 0.00000 313 7.8010 0.00000 314 7.8670 0.00000 315 7.8912 0.00000 316 7.9148 0.00000 317 7.9641 0.00000 318 7.9999 0.00000 319 8.0127 0.00000 320 8.0297 0.00000 321 8.0562 0.00000 322 8.0990 0.00000 323 8.1259 0.00000 324 8.1650 0.00000 325 8.2122 0.00000 326 8.2151 0.00000 327 8.2367 0.00000 328 8.2916 0.00000 329 8.3434 0.00000 330 8.3605 0.00000 331 8.3996 0.00000 332 8.4267 0.00000 333 8.4607 0.00000 334 8.5084 0.00000 335 8.5330 0.00000 336 8.5385 0.00000 337 8.5892 0.00000 338 8.5895 0.00000 339 8.6430 0.00000 340 8.6443 0.00000 341 8.6943 0.00000 342 8.6946 0.00000 343 8.7302 0.00000 344 8.8178 0.00000 345 8.8255 0.00000 346 8.9151 0.00000 347 8.9366 0.00000 348 8.9443 0.00000 349 8.9993 0.00000 350 9.0268 0.00000 351 9.0506 0.00000 352 9.0674 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.707 0.085 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.085 -2.116 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.803 -0.000 -0.000 -16.554 -0.000 -0.000 -0.000 -0.001 -0.000 -16.805 0.000 -0.000 -16.557 0.000 -0.001 -0.001 -0.000 0.000 -16.804 -0.000 0.000 -16.556 -0.000 -0.000 -16.554 -0.000 -0.000 -16.302 -0.000 -0.000 -0.000 -0.001 -0.000 -16.557 0.000 -0.000 -16.305 0.000 -0.001 -0.001 -0.000 0.000 -16.556 -0.000 0.000 -16.304 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.025 0.000 0.010 0.025 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.063 0.016 0.000 -0.056 -0.003 0.000 0.000 -0.000 -0.001 0.001 0.000 0.000 3.200 0.000 0.000 -1.197 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.010 0.063 0.000 3.046 -0.038 0.000 -1.073 0.039 0.000 0.000 0.028 -0.013 -0.005 -0.025 0.016 0.000 -0.038 3.189 0.000 0.039 -1.199 -0.000 0.000 -0.018 -0.011 -0.007 0.000 0.000 -1.197 0.000 0.000 1.207 0.000 0.000 -0.024 -0.005 0.000 -0.000 0.000 0.010 -0.056 0.000 -1.073 0.039 0.000 1.110 -0.040 -0.000 0.000 -0.023 0.013 0.004 0.025 -0.003 0.000 0.039 -1.199 0.000 -0.040 1.220 -0.000 0.000 0.014 0.010 0.008 0.000 0.000 0.030 0.000 -0.000 -0.024 -0.000 -0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.028 -0.018 0.000 -0.023 0.014 0.000 0.000 0.006 0.001 -0.002 -0.000 -0.001 0.000 -0.013 -0.011 -0.000 0.013 0.010 0.000 0.000 0.001 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.007 0.000 0.004 0.008 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- DFT-D2 method for vdW energy calculation ------------------------------------------------------------------- Parameters of vdW forcefield: C6(Jnm^6/mol) R0(A) ----------------------------- K 10.800 1.485 Mg 5.710 1.364 S 5.570 1.683 Cl 5.070 1.639 O 0.700 1.342 H 0.140 1.001 vdW correction parametrized for the method IVDW = 1 VDW_RADIUS = 50.000 A VDW_S6 = 0.750 VDW_SR = 1.000 VDW_D = 20.000 LVDW_EWALD = F Number of pair interactions contributing to vdW energy: 2908018 Edisp (eV): -12.29099 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.76671 1126.76671 1126.76671 Ewald -5174.37351 -8215.10830 -7110.31311 0.00001 -0.00013 382.21475 Hartree 6033.15653 3994.56669 4426.59959 0.00000 0.00000 269.78227 E(xc) -2508.52990 -2513.32200 -2509.42070 0.00003 0.00000 1.11681 Local -9115.03506 -4255.66918 -5568.68501 0.00025 0.00002 -636.57559 n-local -683.46458 -693.36978 -682.85061 0.00260 -0.00301 -2.35708 augment 156.98405 170.69156 155.41047 -0.00027 -0.00004 -0.24948 Kinetic 10178.31582 10400.38796 10176.25121 0.06560 -0.00034 -14.60659 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97749 -14.95948 -13.74273 0.00000 -0.00000 0.44750 ------------------------------------------------------------------------------------- Total -0.15742 -0.01581 0.01582 0.00000 0.00000 -0.22741 in kB -0.16458 -0.01653 0.01654 0.00000 0.00000 -0.23775 external pressure = -0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.47 direct lattice vectors reciprocal lattice vectors 19.937986520 0.000000000 -0.242434360 0.050215127 -0.062395702 0.004902452 9.968993260 8.013372420 -0.121217180 0.000000000 0.124791405 0.000000000 -0.937538530 0.000000000 9.603076210 0.001267705 0.000000000 0.104257063 length of vectors 19.939460396 12.790999092 9.648733139 0.080242237 0.124791405 0.104264770 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.191E-05 0.545E+02 0.125E+03 -.101E-04 -.548E+02 0.570E+00 0.136E-19 0.294E+00 -.830E-03 0.782E-06 0.166E-02 0.125E+03 -.191E-05 -.545E+02 -.125E+03 0.101E-04 0.548E+02 -.570E+00 -.136E-19 -.294E+00 0.830E-03 -.782E-06 -.166E-02 -.142E+03 -.320E-05 0.647E+02 0.142E+03 0.194E-04 -.648E+02 0.486E+00 -.169E-20 0.955E-01 -.379E-02 -.826E-06 -.384E-02 0.142E+03 0.320E-05 -.647E+02 -.142E+03 -.194E-04 0.648E+02 -.486E+00 0.169E-20 -.955E-01 0.379E-02 0.826E-06 0.384E-02 -.359E+02 -.734E+02 -.632E+02 0.353E+02 0.729E+02 0.637E+02 0.530E+00 0.515E+00 -.386E+00 -.272E-02 -.773E-03 -.391E-02 0.359E+02 -.734E+02 0.632E+02 -.353E+02 0.729E+02 -.637E+02 -.530E+00 0.515E+00 0.386E+00 0.272E-02 -.773E-03 0.391E-02 0.359E+02 0.734E+02 0.632E+02 -.353E+02 -.729E+02 -.637E+02 -.530E+00 -.515E+00 0.386E+00 0.272E-02 0.773E-03 0.391E-02 -.359E+02 0.734E+02 -.632E+02 0.353E+02 -.729E+02 0.637E+02 0.530E+00 -.515E+00 -.386E+00 -.272E-02 0.773E-03 -.391E-02 -.747E-12 0.382E-14 -.219E-11 0.363E-12 -.250E-14 0.274E-12 0.000E+00 0.000E+00 0.331E-23 -.121E-13 -.680E-13 -.442E-15 0.764E-13 -.708E-13 -.177E-14 0.494E-14 0.989E-14 -.655E-13 -.538E-23 0.000E+00 0.662E-23 -.352E-13 0.520E-13 -.888E-13 -.129E-13 -.122E-13 -.220E-13 -.445E-13 0.140E-12 0.108E-12 -.207E-23 0.000E+00 0.000E+00 -.156E-13 0.199E-13 -.180E-13 0.909E-12 0.316E-11 0.229E-11 -.528E-13 -.892E-13 0.104E-12 0.698E-24 0.000E+00 0.000E+00 0.855E-13 -.115E-13 0.124E-12 -.376E+00 -.367E-01 0.655E+00 0.373E+00 0.194E+00 -.955E+00 -.505E-03 -.135E+00 0.304E+00 -.321E-04 -.414E-03 0.143E-02 0.376E+00 -.367E-01 -.655E+00 -.373E+00 0.194E+00 0.955E+00 0.505E-03 -.135E+00 -.304E+00 0.319E-04 -.414E-03 -.143E-02 0.376E+00 0.367E-01 -.655E+00 -.373E+00 -.194E+00 0.955E+00 0.505E-03 0.135E+00 -.304E+00 0.321E-04 0.414E-03 -.143E-02 -.376E+00 0.367E-01 0.655E+00 0.373E+00 -.194E+00 -.955E+00 -.505E-03 0.135E+00 0.304E+00 -.319E-04 0.414E-03 0.143E-02 -.521E+02 0.564E+01 -.678E+01 0.511E+02 -.761E+01 0.725E+01 0.946E+00 0.197E+01 -.482E+00 -.324E-02 -.166E-02 -.595E-03 0.521E+02 0.564E+01 0.678E+01 -.511E+02 -.761E+01 -.725E+01 -.946E+00 0.197E+01 0.482E+00 0.324E-02 -.166E-02 0.595E-03 0.521E+02 -.564E+01 0.678E+01 -.511E+02 0.761E+01 -.725E+01 -.946E+00 -.197E+01 0.482E+00 0.324E-02 0.166E-02 0.595E-03 -.521E+02 -.564E+01 -.678E+01 0.511E+02 0.761E+01 0.725E+01 0.946E+00 -.197E+01 -.482E+00 -.324E-02 0.166E-02 -.595E-03 0.538E+02 -.642E+01 0.108E+02 -.564E+02 0.810E+01 -.108E+02 0.261E+01 -.167E+01 0.780E-01 0.705E-03 -.775E-03 -.391E-03 -.538E+02 -.642E+01 -.108E+02 0.564E+02 0.810E+01 0.108E+02 -.261E+01 -.167E+01 -.780E-01 -.706E-03 -.776E-03 0.391E-03 -.538E+02 0.642E+01 -.108E+02 0.564E+02 -.810E+01 0.108E+02 -.261E+01 0.167E+01 -.780E-01 -.705E-03 0.775E-03 0.391E-03 0.538E+02 0.642E+01 0.108E+02 -.564E+02 -.810E+01 -.108E+02 0.261E+01 0.167E+01 0.780E-01 0.706E-03 0.776E-03 -.391E-03 0.725E+01 -.542E-06 -.535E+02 -.759E+01 0.108E-04 0.537E+02 0.330E+00 0.000E+00 -.235E+00 -.277E-02 -.661E-06 0.356E-02 -.725E+01 0.542E-06 0.535E+02 0.759E+01 -.108E-04 -.537E+02 -.330E+00 0.000E+00 0.235E+00 0.277E-02 0.661E-06 -.356E-02 0.356E+02 -.564E-06 0.709E+02 -.362E+02 0.742E-05 -.713E+02 0.556E+00 0.000E+00 0.452E+00 -.599E-02 -.514E-06 -.296E-02 -.356E+02 0.564E-06 -.709E+02 0.362E+02 -.742E-05 0.713E+02 -.556E+00 0.000E+00 -.452E+00 0.599E-02 0.514E-06 0.296E-02 0.210E+02 -.815E+02 0.309E+02 -.212E+02 0.817E+02 -.314E+02 0.243E+00 -.136E+00 0.434E+00 -.117E-02 0.229E-03 0.209E-02 -.210E+02 -.815E+02 -.309E+02 0.212E+02 0.817E+02 0.314E+02 -.243E+00 -.136E+00 -.434E+00 0.117E-02 0.228E-03 -.209E-02 -.210E+02 0.815E+02 -.309E+02 0.212E+02 -.817E+02 0.314E+02 -.243E+00 0.136E+00 -.434E+00 0.117E-02 -.229E-03 -.209E-02 0.210E+02 0.815E+02 0.309E+02 -.212E+02 -.817E+02 -.314E+02 0.243E+00 0.136E+00 0.434E+00 -.117E-02 -.228E-03 0.209E-02 0.219E+02 -.230E+03 0.101E+03 -.316E+02 0.265E+03 -.122E+03 0.981E+01 -.353E+02 0.204E+02 -.211E-02 -.117E-02 -.231E-02 -.219E+02 -.230E+03 -.101E+03 0.316E+02 0.265E+03 0.122E+03 -.981E+01 -.353E+02 -.204E+02 0.211E-02 -.117E-02 0.231E-02 -.219E+02 0.230E+03 -.101E+03 0.316E+02 -.265E+03 0.122E+03 -.981E+01 0.353E+02 -.204E+02 0.211E-02 0.117E-02 0.231E-02 0.219E+02 0.230E+03 0.101E+03 -.316E+02 -.265E+03 -.122E+03 0.981E+01 0.353E+02 0.204E+02 -.211E-02 0.117E-02 -.231E-02 0.119E+02 0.235E+03 0.111E+03 -.202E+02 -.271E+03 -.134E+03 0.837E+01 0.361E+02 0.224E+02 -.370E-02 -.238E-02 0.134E-02 -.119E+02 0.235E+03 -.111E+03 0.202E+02 -.271E+03 0.134E+03 -.837E+01 0.361E+02 -.224E+02 0.370E-02 -.238E-02 -.134E-02 -.119E+02 -.235E+03 -.111E+03 0.202E+02 0.271E+03 0.134E+03 -.837E+01 -.361E+02 -.224E+02 0.370E-02 0.238E-02 -.134E-02 0.119E+02 -.235E+03 0.111E+03 -.202E+02 0.271E+03 -.134E+03 0.837E+01 -.361E+02 0.224E+02 -.370E-02 0.238E-02 0.134E-02 0.373E+02 0.176E+02 -.233E+03 -.516E+02 -.198E+02 0.274E+03 0.144E+02 0.213E+01 -.409E+02 -.282E-02 -.865E-03 -.264E-02 -.373E+02 0.176E+02 0.233E+03 0.516E+02 -.198E+02 -.274E+03 -.144E+02 0.213E+01 0.409E+02 0.282E-02 -.865E-03 0.264E-02 -.373E+02 -.176E+02 0.233E+03 0.516E+02 0.198E+02 -.274E+03 -.144E+02 -.213E+01 0.409E+02 0.282E-02 0.865E-03 0.264E-02 0.373E+02 -.176E+02 -.233E+03 -.516E+02 0.198E+02 0.274E+03 0.144E+02 -.213E+01 -.409E+02 -.282E-02 0.865E-03 -.264E-02 -.114E+02 -.203E+03 0.982E+02 0.304E+01 0.237E+03 -.114E+03 0.838E+01 -.341E+02 0.162E+02 -.284E-02 0.113E-03 0.973E-03 0.114E+02 -.203E+03 -.982E+02 -.304E+01 0.237E+03 0.114E+03 -.838E+01 -.341E+02 -.162E+02 0.284E-02 0.112E-03 -.973E-03 0.114E+02 0.203E+03 -.982E+02 -.304E+01 -.237E+03 0.114E+03 -.838E+01 0.341E+02 -.162E+02 0.284E-02 -.113E-03 -.973E-03 -.114E+02 0.203E+03 0.982E+02 0.304E+01 -.237E+03 -.114E+03 0.838E+01 0.341E+02 0.162E+02 -.284E-02 -.112E-03 0.973E-03 0.496E+01 0.193E+03 0.103E+03 -.152E+02 -.225E+03 -.119E+03 0.104E+02 0.319E+02 0.157E+02 -.224E-02 -.632E-03 -.172E-02 -.496E+01 0.193E+03 -.103E+03 0.152E+02 -.225E+03 0.119E+03 -.104E+02 0.319E+02 -.157E+02 0.224E-02 -.631E-03 0.172E-02 -.496E+01 -.193E+03 -.103E+03 0.152E+02 0.225E+03 0.119E+03 -.104E+02 -.319E+02 -.157E+02 0.224E-02 0.632E-03 0.172E-02 0.496E+01 -.193E+03 0.103E+03 -.152E+02 0.225E+03 -.119E+03 0.104E+02 -.319E+02 0.157E+02 -.224E-02 0.631E-03 -.172E-02 0.232E+02 -.179E+02 -.224E+03 -.358E+02 0.199E+02 0.263E+03 0.126E+02 -.192E+01 -.389E+02 -.342E-02 -.131E-02 0.321E-02 -.232E+02 -.179E+02 0.224E+03 0.358E+02 0.199E+02 -.263E+03 -.126E+02 -.192E+01 0.389E+02 0.342E-02 -.131E-02 -.321E-02 -.232E+02 0.179E+02 0.224E+03 0.358E+02 -.199E+02 -.263E+03 -.126E+02 0.192E+01 0.389E+02 0.342E-02 0.131E-02 -.321E-02 0.232E+02 0.179E+02 -.224E+03 -.358E+02 -.199E+02 0.263E+03 0.126E+02 0.192E+01 -.389E+02 -.342E-02 0.131E-02 0.321E-02 -.246E+03 -.462E+02 -.146E+02 0.286E+03 0.525E+02 0.189E+02 -.403E+02 -.623E+01 -.428E+01 -.236E-02 -.547E-03 -.668E-03 0.246E+03 -.462E+02 0.146E+02 -.286E+03 0.525E+02 -.189E+02 0.403E+02 -.623E+01 0.428E+01 0.236E-02 -.548E-03 0.668E-03 0.246E+03 0.462E+02 0.146E+02 -.286E+03 -.525E+02 -.189E+02 0.403E+02 0.623E+01 0.428E+01 0.236E-02 0.547E-03 0.668E-03 -.246E+03 0.462E+02 -.146E+02 0.286E+03 -.525E+02 0.189E+02 -.403E+02 0.623E+01 -.428E+01 -.236E-02 0.548E-03 -.668E-03 -.281E+03 0.178E+02 -.206E+01 0.328E+03 -.198E+02 0.321E+01 -.470E+02 0.197E+01 -.119E+01 -.212E-02 -.819E-03 -.462E-03 0.281E+03 0.178E+02 0.206E+01 -.328E+03 -.198E+02 -.321E+01 0.470E+02 0.197E+01 0.119E+01 0.212E-02 -.819E-03 0.462E-03 0.281E+03 -.178E+02 0.206E+01 -.328E+03 0.198E+02 -.321E+01 0.470E+02 -.197E+01 0.119E+01 0.212E-02 0.819E-03 0.462E-03 -.281E+03 -.178E+02 -.206E+01 0.328E+03 0.198E+02 0.321E+01 -.470E+02 -.197E+01 -.119E+01 -.212E-02 0.819E-03 -.462E-03 -.123E+02 0.594E-05 -.124E+03 -.341E+01 0.225E-05 0.923E+02 0.157E+02 0.000E+00 0.315E+02 -.271E-02 -.118E-06 0.458E-02 0.123E+02 -.594E-05 0.124E+03 0.341E+01 -.225E-05 -.923E+02 -.157E+02 0.000E+00 -.315E+02 0.271E-02 0.118E-06 -.458E-02 -.758E+00 0.375E-05 -.108E+03 -.287E+01 -.433E-06 0.753E+02 0.361E+01 0.000E+00 0.330E+02 -.152E-02 0.158E-06 -.337E-02 0.758E+00 -.375E-05 0.108E+03 0.287E+01 0.433E-06 -.753E+02 -.361E+01 0.000E+00 -.330E+02 0.152E-02 -.158E-06 0.337E-02 0.278E+02 0.527E+02 -.239E+01 -.324E+02 -.207E+02 -.756E+01 0.455E+01 -.320E+02 0.999E+01 -.225E-02 -.773E-03 -.252E-02 -.278E+02 0.527E+02 0.239E+01 0.324E+02 -.207E+02 0.756E+01 -.455E+01 -.320E+02 -.999E+01 0.225E-02 -.772E-03 0.252E-02 -.278E+02 -.527E+02 0.239E+01 0.324E+02 0.207E+02 0.756E+01 -.455E+01 0.320E+02 -.999E+01 0.225E-02 0.773E-03 0.252E-02 0.278E+02 -.527E+02 -.239E+01 -.324E+02 0.207E+02 -.756E+01 0.455E+01 0.320E+02 0.999E+01 -.225E-02 0.772E-03 -.252E-02 0.198E+02 -.108E+03 0.155E+03 -.550E+02 0.102E+03 -.173E+03 0.353E+02 0.638E+01 0.182E+02 -.223E-02 0.530E-04 0.269E-02 -.198E+02 -.108E+03 -.155E+03 0.550E+02 0.102E+03 0.173E+03 -.353E+02 0.638E+01 -.182E+02 0.223E-02 0.529E-04 -.269E-02 -.198E+02 0.108E+03 -.155E+03 0.550E+02 -.102E+03 0.173E+03 -.353E+02 -.638E+01 -.182E+02 0.223E-02 -.530E-04 -.269E-02 0.198E+02 0.108E+03 0.155E+03 -.550E+02 -.102E+03 -.173E+03 0.353E+02 -.638E+01 0.182E+02 -.223E-02 -.529E-04 0.269E-02 0.206E+02 0.952E+02 0.126E+03 -.565E+02 -.810E+02 -.130E+03 0.358E+02 -.142E+02 0.449E+01 -.241E-02 -.202E-02 -.529E-02 -.206E+02 0.952E+02 -.126E+03 0.565E+02 -.810E+02 0.130E+03 -.358E+02 -.142E+02 -.449E+01 0.241E-02 -.202E-02 0.529E-02 -.206E+02 -.952E+02 -.126E+03 0.565E+02 0.810E+02 0.130E+03 -.358E+02 0.142E+02 -.449E+01 0.241E-02 0.202E-02 0.529E-02 0.206E+02 -.952E+02 0.126E+03 -.565E+02 0.810E+02 -.130E+03 0.358E+02 0.142E+02 0.449E+01 -.241E-02 0.202E-02 -.529E-02 -.178E+02 0.335E+02 -.277E+02 0.395E+02 -.115E+02 0.407E+02 -.217E+02 -.220E+02 -.131E+02 -.197E-02 -.364E-03 0.329E-02 0.178E+02 0.335E+02 0.277E+02 -.395E+02 -.115E+02 -.407E+02 0.217E+02 -.220E+02 0.131E+02 0.197E-02 -.364E-03 -.329E-02 0.178E+02 -.335E+02 0.277E+02 -.395E+02 0.115E+02 -.407E+02 0.217E+02 0.220E+02 0.131E+02 0.197E-02 0.364E-03 -.329E-02 -.178E+02 -.335E+02 -.277E+02 0.395E+02 0.115E+02 0.407E+02 -.217E+02 0.220E+02 -.131E+02 -.197E-02 0.364E-03 0.329E-02 0.341E+02 0.452E-05 -.537E+02 -.622E+02 -.103E-05 0.307E+02 0.281E+02 0.000E+00 0.229E+02 -.303E-02 0.504E-06 -.258E-02 -.341E+02 -.452E-05 0.537E+02 0.622E+02 0.103E-05 -.307E+02 -.281E+02 0.000E+00 -.229E+02 0.303E-02 -.504E-06 0.258E-02 -.746E+02 0.333E-06 -.330E+02 0.825E+02 0.116E-06 0.341E+02 -.792E+01 0.000E+00 -.104E+01 -.991E-03 -.477E-07 0.630E-03 0.746E+02 -.333E-06 0.330E+02 -.825E+02 -.116E-06 -.341E+02 0.792E+01 0.000E+00 0.104E+01 0.991E-03 0.477E-07 -.630E-03 0.271E+02 0.289E-06 -.961E+02 -.306E+02 0.437E-06 0.104E+03 0.359E+01 0.000E+00 -.768E+01 -.405E-03 -.103E-07 0.858E-03 -.271E+02 -.289E-06 0.961E+02 0.306E+02 -.437E-06 -.104E+03 -.359E+01 0.000E+00 0.768E+01 0.405E-03 0.103E-07 -.858E-03 -.529E+02 0.118E-06 -.396E+02 0.596E+02 0.465E-07 0.425E+02 -.672E+01 0.000E+00 -.291E+01 -.493E-03 0.483E-07 -.499E-03 0.529E+02 -.118E-06 0.396E+02 -.596E+02 -.465E-07 -.425E+02 0.672E+01 0.000E+00 0.291E+01 0.493E-03 -.483E-07 0.499E-03 0.489E+02 -.634E-07 -.890E+02 -.542E+02 0.148E-06 0.957E+02 0.528E+01 0.000E+00 -.660E+01 0.402E-05 0.116E-07 -.450E-03 -.489E+02 0.634E-07 0.890E+02 0.542E+02 -.148E-06 -.957E+02 -.528E+01 0.000E+00 0.660E+01 -.402E-05 -.116E-07 0.450E-03 -.351E+02 0.280E+02 -.494E+02 0.394E+02 -.300E+02 0.547E+02 -.433E+01 0.196E+01 -.523E+01 -.469E-03 -.464E-04 -.818E-03 0.351E+02 0.280E+02 0.494E+02 -.394E+02 -.300E+02 -.547E+02 0.433E+01 0.196E+01 0.523E+01 0.469E-03 -.463E-04 0.818E-03 0.351E+02 -.280E+02 0.494E+02 -.394E+02 0.300E+02 -.547E+02 0.433E+01 -.196E+01 0.523E+01 0.469E-03 0.464E-04 0.818E-03 -.351E+02 -.280E+02 -.494E+02 0.394E+02 0.300E+02 0.547E+02 -.433E+01 -.196E+01 -.523E+01 -.469E-03 0.463E-04 -.818E-03 0.423E+02 0.647E+02 0.197E+02 -.465E+02 -.708E+02 -.216E+02 0.424E+01 0.608E+01 0.194E+01 -.450E-03 -.169E-04 -.276E-03 -.423E+02 0.647E+02 -.197E+02 0.465E+02 -.708E+02 0.216E+02 -.424E+01 0.608E+01 -.194E+01 0.450E-03 -.168E-04 0.276E-03 -.423E+02 -.647E+02 -.197E+02 0.465E+02 0.708E+02 0.216E+02 -.424E+01 -.608E+01 -.194E+01 0.450E-03 0.169E-04 0.276E-03 0.423E+02 -.647E+02 0.197E+02 -.465E+02 0.708E+02 -.216E+02 0.424E+01 -.608E+01 0.194E+01 -.450E-03 0.168E-04 -.276E-03 -.629E+02 -.184E+02 0.468E+02 0.699E+02 0.181E+02 -.504E+02 -.698E+01 0.392E+00 0.359E+01 -.750E-03 -.106E-04 0.380E-03 0.629E+02 -.184E+02 -.468E+02 -.699E+02 0.181E+02 0.504E+02 0.698E+01 0.392E+00 -.359E+01 0.749E-03 -.107E-04 -.380E-03 0.629E+02 0.184E+02 -.468E+02 -.699E+02 -.181E+02 0.504E+02 0.698E+01 -.392E+00 -.359E+01 0.750E-03 0.106E-04 -.380E-03 -.629E+02 0.184E+02 0.468E+02 0.699E+02 -.181E+02 -.504E+02 -.698E+01 -.392E+00 0.359E+01 -.749E-03 0.107E-04 0.380E-03 -.195E+02 -.455E+02 -.244E+02 0.208E+02 0.490E+02 0.313E+02 -.132E+01 -.352E+01 -.690E+01 -.499E-03 -.146E-03 0.420E-03 0.195E+02 -.455E+02 0.244E+02 -.208E+02 0.490E+02 -.313E+02 0.132E+01 -.352E+01 0.690E+01 0.499E-03 -.146E-03 -.420E-03 0.195E+02 0.455E+02 0.244E+02 -.208E+02 -.490E+02 -.313E+02 0.132E+01 0.352E+01 0.690E+01 0.499E-03 0.146E-03 -.420E-03 -.195E+02 0.455E+02 -.244E+02 0.208E+02 -.490E+02 0.313E+02 -.132E+01 0.352E+01 -.690E+01 -.499E-03 0.146E-03 0.420E-03 -.533E+02 0.294E+02 0.657E+02 0.590E+02 -.304E+02 -.718E+02 -.570E+01 0.953E+00 0.608E+01 -.861E-03 -.305E-03 -.325E-03 0.533E+02 0.294E+02 -.657E+02 -.590E+02 -.304E+02 0.718E+02 0.570E+01 0.953E+00 -.608E+01 0.861E-03 -.305E-03 0.325E-03 0.533E+02 -.294E+02 -.657E+02 -.590E+02 0.304E+02 0.718E+02 0.570E+01 -.953E+00 -.608E+01 0.861E-03 0.305E-03 0.325E-03 -.533E+02 -.294E+02 0.657E+02 0.590E+02 0.304E+02 -.718E+02 -.570E+01 -.953E+00 0.608E+01 -.861E-03 0.305E-03 -.325E-03 -.279E+02 0.488E+02 -.230E+02 0.303E+02 -.527E+02 0.294E+02 -.238E+01 0.389E+01 -.647E+01 -.518E-03 -.353E-04 -.132E-02 0.279E+02 0.488E+02 0.230E+02 -.303E+02 -.527E+02 -.294E+02 0.238E+01 0.389E+01 0.647E+01 0.517E-03 -.353E-04 0.132E-02 0.279E+02 -.488E+02 0.230E+02 -.303E+02 0.527E+02 -.294E+02 0.238E+01 -.389E+01 0.647E+01 0.518E-03 0.353E-04 0.132E-02 -.279E+02 -.488E+02 -.230E+02 0.303E+02 0.527E+02 0.294E+02 -.238E+01 -.389E+01 -.647E+01 -.517E-03 0.353E-04 -.132E-02 -.270E+01 0.803E+02 -.238E+01 0.340E+01 -.880E+02 0.172E+01 -.724E+00 0.769E+01 0.650E+00 -.447E-03 0.115E-03 0.550E-03 0.270E+01 0.803E+02 0.238E+01 -.340E+01 -.880E+02 -.172E+01 0.724E+00 0.769E+01 -.650E+00 0.447E-03 0.115E-03 -.550E-03 0.270E+01 -.803E+02 0.238E+01 -.340E+01 0.880E+02 -.172E+01 0.724E+00 -.769E+01 -.650E+00 0.447E-03 -.115E-03 -.550E-03 -.270E+01 -.803E+02 -.238E+01 0.340E+01 0.880E+02 0.172E+01 -.724E+00 -.769E+01 0.650E+00 -.447E-03 -.115E-03 0.550E-03 0.466E+02 -.113E+02 0.215E+02 -.534E+02 0.132E+02 -.253E+02 0.679E+01 -.185E+01 0.380E+01 -.635E-03 -.142E-03 0.574E-03 -.466E+02 -.113E+02 -.215E+02 0.534E+02 0.132E+02 0.253E+02 -.679E+01 -.185E+01 -.380E+01 0.635E-03 -.142E-03 -.574E-03 -.466E+02 0.113E+02 -.215E+02 0.534E+02 -.132E+02 0.253E+02 -.679E+01 0.185E+01 -.380E+01 0.635E-03 0.142E-03 -.574E-03 0.466E+02 0.113E+02 0.215E+02 -.534E+02 -.132E+02 -.253E+02 0.679E+01 0.185E+01 0.380E+01 -.635E-03 0.142E-03 0.574E-03 -.595E+02 0.667E-06 0.151E+02 0.665E+02 -.125E-05 -.176E+02 -.708E+01 0.212E-21 0.245E+01 -.632E-03 0.932E-07 -.240E-03 0.595E+02 -.667E-06 -.151E+02 -.665E+02 0.125E-05 0.176E+02 0.708E+01 -.212E-21 -.245E+01 0.632E-03 -.932E-07 0.240E-03 0.136E+02 0.116E-06 -.802E+02 -.140E+02 -.939E-07 0.884E+02 0.451E+00 0.000E+00 -.814E+01 -.411E-03 0.794E-07 -.559E-03 -.136E+02 -.116E-06 0.802E+02 0.140E+02 0.939E-07 -.884E+02 -.451E+00 0.000E+00 0.814E+01 0.411E-03 -.794E-07 0.559E-03 ----------------------------------------------------------------------------------------------- -.105E-09 0.117E-09 0.406E-09 0.240E-12 0.496E-12 0.668E-12 -.250E-13 -.195E-13 0.355E-14 0.177E-13 -.566E-12 -.140E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46042 0.00000 3.87354 -0.005043 0.000000 -0.000387 5.54002 0.00000 5.48710 0.005043 0.000000 0.000387 2.91430 0.00000 8.86410 0.007997 0.000000 0.012443 16.08615 0.00000 0.49654 -0.007997 0.000000 -0.012443 23.04276 4.92311 7.78982 0.006702 0.003525 -0.008033 15.89568 4.92311 1.32838 -0.006702 0.003525 0.008033 5.92668 3.09026 1.44960 -0.006702 -0.003525 0.008033 13.07377 3.09026 7.91104 0.006702 -0.003525 -0.008033 9.50022 0.00000 4.68032 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.51573 4.00669 4.74093 0.000000 0.000000 -0.000000 14.48472 4.00669 4.61971 0.000000 0.000000 -0.000000 19.74043 4.01237 2.13490 -0.003207 0.004152 0.006128 19.19800 4.01237 6.98330 0.003207 0.004152 -0.006128 9.22901 4.00100 7.10452 0.003207 -0.004152 -0.006128 9.77144 4.00100 2.25612 -0.003207 -0.004152 0.006128 21.37069 5.26604 4.70265 -0.001991 -0.007035 0.005228 17.56774 5.26604 4.41555 0.001991 -0.007035 -0.005228 7.59875 2.74733 4.53677 0.001991 0.007035 -0.005228 11.40170 2.74733 4.82387 -0.001991 0.007035 0.005228 17.07058 2.75425 9.27842 0.009750 0.004981 -0.024148 21.86786 2.75425 -0.16021 -0.009750 0.004981 0.024148 11.89886 5.25912 -0.03899 -0.009750 -0.004981 0.024148 7.10159 5.25912 9.39963 0.009750 -0.004981 -0.024148 3.94025 0.00000 2.53438 -0.011293 0.000000 0.006023 15.06020 0.00000 6.82626 0.011293 0.000000 -0.006023 2.22980 0.00000 5.74971 0.008001 0.000000 0.010468 16.77065 0.00000 3.61093 -0.008001 0.000000 -0.010468 23.48250 6.21837 1.00224 -0.006921 -0.001943 0.010565 15.45594 6.21837 8.11597 0.006921 -0.001943 -0.010565 5.48694 1.79500 8.23719 0.006921 0.001943 -0.010565 13.51350 1.79500 1.12345 -0.006921 0.001943 0.010565 20.47298 3.86557 8.56744 0.000720 -0.026077 0.015254 18.46545 3.86557 0.55077 -0.000720 -0.026077 -0.015254 8.49646 4.14780 0.67199 -0.000720 0.026077 -0.015254 10.50399 4.14780 8.68866 0.000720 0.026077 0.015254 20.97069 4.16249 3.80278 -0.017663 0.002133 -0.006447 17.96774 4.16249 5.31543 0.017663 0.002133 0.006447 7.99875 3.85088 5.43664 0.017663 -0.002133 0.006447 11.00170 3.85088 3.92400 -0.017663 -0.002133 -0.006447 20.78457 5.07473 6.04371 -0.015979 -0.008156 0.012189 18.15387 5.07473 3.07450 0.015979 -0.008156 -0.012189 8.18487 2.93864 3.19572 0.015979 0.008156 -0.012189 10.81558 2.93864 6.16493 -0.015979 0.008156 0.012189 20.92774 6.58217 4.11826 0.005125 -0.008167 -0.011741 18.01069 6.58217 4.99994 -0.005125 -0.008167 0.011741 8.04170 1.43121 5.12116 -0.005125 0.008167 0.011741 10.95875 1.43121 4.23948 0.005125 0.008167 -0.011741 20.40555 1.45250 8.86982 0.008036 0.014235 0.001152 18.53289 1.45250 0.24839 -0.008036 0.014235 -0.001152 8.56390 6.56087 0.36961 -0.008036 -0.014235 -0.001152 10.43655 6.56087 8.99103 0.008036 -0.014235 0.001152 21.33235 2.96063 1.21621 -0.008684 -0.001045 -0.008840 17.60608 2.96063 7.90199 0.008684 -0.001045 0.008840 7.63709 5.05274 8.02321 0.008684 0.001045 0.008840 11.36336 5.05274 1.33743 -0.008684 0.001045 -0.008840 22.85727 5.33588 4.81302 0.019182 0.017539 -0.004395 16.08116 5.33588 4.30518 -0.019182 0.017539 0.004395 6.11217 2.67749 4.42640 -0.019182 -0.017539 0.004395 12.88828 2.67749 4.93424 0.019182 -0.017539 -0.004395 3.39928 2.68906 0.10267 -0.000083 -0.008969 -0.013850 15.60117 2.68906 9.25797 0.000083 -0.008969 0.013850 25.57016 5.32432 9.13676 0.000083 0.008969 0.013850 13.36828 5.32432 -0.01855 -0.000083 0.008969 -0.013850 0.78845 0.00000 1.92279 -0.009284 0.000000 -0.005081 18.21200 0.00000 7.43785 0.009284 0.000000 0.005081 10.02228 0.00000 6.64489 -0.020669 0.000000 -0.016833 8.97817 0.00000 2.71575 0.020669 0.000000 0.016833 3.64846 2.72306 6.11088 0.009295 0.003699 0.003386 15.35198 2.72306 3.24976 -0.009295 0.003699 -0.003386 25.32098 5.29031 3.12854 -0.009295 -0.003699 -0.003386 13.61746 5.29031 5.98966 0.009295 -0.003699 0.003386 20.47178 5.83604 1.46990 0.014859 -0.001688 0.010760 18.46666 5.83604 7.64830 -0.014859 -0.001688 -0.010760 8.49766 2.17733 7.76952 -0.014859 0.001688 -0.010760 10.50278 2.17733 1.59112 0.014859 0.001688 0.010760 19.83188 2.17065 6.24235 -0.015768 -0.000952 -0.017477 19.10655 2.17065 2.87585 0.015768 -0.000952 0.017477 9.13756 5.84272 2.99707 0.015768 0.000952 0.017477 9.86289 5.84272 6.36357 -0.015768 0.000952 -0.017477 3.61713 3.00323 3.18787 -0.005873 -0.004303 -0.000905 15.38332 3.00323 6.17277 0.005873 -0.004303 0.000905 25.35231 5.01014 6.05156 0.005873 0.004303 0.000905 13.58612 5.01014 3.06665 -0.005873 0.004303 -0.000905 12.27840 0.00000 7.94815 0.002555 0.000000 -0.005111 6.72205 0.00000 1.41250 -0.002555 0.000000 0.005111 1.76208 0.00000 2.06581 -0.014790 0.000000 0.019276 17.23836 0.00000 7.29483 0.014790 0.000000 -0.019276 0.38815 0.00000 2.80816 -0.014313 0.000000 -0.002489 18.61230 0.00000 6.55248 0.014313 0.000000 0.002489 10.93367 0.00000 7.05628 0.009706 0.000000 -0.013676 8.06678 0.00000 2.30436 -0.009706 0.000000 0.013676 9.41876 0.00000 7.40596 -0.003285 0.000000 0.011799 9.58169 0.00000 1.95469 0.003285 0.000000 -0.011799 4.25933 2.42122 6.85015 0.007881 0.007637 0.016251 14.74112 2.42122 2.51049 -0.007881 0.007637 -0.016251 24.71011 5.59215 2.38927 -0.007881 -0.007637 -0.016251 14.22832 5.59215 6.72894 0.007881 -0.007637 0.016251 3.11292 1.92397 5.86981 -0.006432 0.000681 0.004694 15.88753 1.92397 3.49083 0.006432 0.000681 -0.004694 25.85652 6.08941 3.36961 0.006432 -0.000681 -0.004694 13.08191 6.08941 5.74860 -0.006432 -0.000681 0.004694 21.36054 5.78924 1.03931 -0.000229 0.000713 -0.005531 17.57790 5.78924 8.07890 0.000229 0.000713 0.005531 7.60890 2.22413 8.20012 0.000229 -0.000713 0.005531 11.39155 2.22413 1.16053 -0.000229 -0.000713 -0.005531 20.66025 6.27507 2.33523 -0.011850 0.004183 0.004692 18.27819 6.27507 6.78297 0.011850 0.004183 -0.004692 8.30920 1.73830 6.90419 0.011850 -0.004183 -0.004692 10.69125 1.73830 2.45645 -0.011850 -0.004183 0.004692 20.51055 2.05670 5.55225 0.017241 0.018601 -0.014606 18.42788 2.05670 3.56595 -0.017241 0.018601 0.014606 8.45889 5.95668 3.68717 -0.017241 -0.018601 0.014606 10.54156 5.95668 5.67347 0.017241 -0.018601 -0.014606 20.15199 1.68226 7.03922 0.027435 0.006218 0.010403 18.78644 1.68226 2.07899 -0.027435 0.006218 -0.010403 8.81745 6.33111 2.20021 -0.027435 -0.006218 -0.010403 10.18300 6.33111 7.16043 0.027435 -0.006218 0.010403 3.70065 2.02147 3.09912 -0.000133 0.005294 -0.001225 15.29980 2.02147 6.26152 0.000133 0.005294 0.001225 25.26879 5.99191 6.14030 0.000133 -0.005294 0.001225 13.66964 5.99191 2.97791 -0.000133 -0.005294 -0.001225 22.71487 3.21874 2.47479 0.011029 -0.008078 0.008039 16.22357 3.21874 6.64342 -0.011029 -0.008078 -0.008039 6.25457 4.79463 6.76464 -0.011029 0.008078 -0.008039 12.74587 4.79463 2.59600 0.011029 0.008078 0.008039 13.22599 0.00000 7.65223 -0.013026 0.000000 0.013392 5.77446 0.00000 1.70842 0.013026 0.000000 -0.013392 12.25093 0.00000 8.92877 0.027395 0.000000 -0.018706 6.74952 0.00000 0.43187 -0.027395 0.000000 0.018706 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8283476874 eV energy without entropy= -689.8283476874 energy(sigma->0) = -689.82834769 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.1268548E-02 (-0.2802278E-01) number of electron 560.0000005 magnetization augmentation part 35.0853324 magnetization free energy = -0.677536095893E+03 energy without entropy= -0.677536095893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.4398668E-03 (-0.7354869E-03) number of electron 560.0000005 magnetization augmentation part 35.0871929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0260 1.0260 free energy = -0.677536535760E+03 energy without entropy= -0.677536535760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.9456696E-04 (-0.4078262E-04) number of electron 560.0000005 magnetization augmentation part 35.0879664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4216 1.0866 1.7566 free energy = -0.677536441193E+03 energy without entropy= -0.677536441193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2192603E-04 (-0.1456327E-04) number of electron 560.0000005 magnetization augmentation part 35.0875899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4169 2.3177 0.9664 0.9664 free energy = -0.677536419267E+03 energy without entropy= -0.677536419267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.2538691E-05 (-0.2335992E-05) number of electron 560.0000005 magnetization augmentation part 35.0875899 magnetization free energy = -0.677536416728E+03 energy without entropy= -0.677536416728E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5575 2 -35.5575 3 -35.1938 4 -35.1938 5 -35.0934 6 -35.0934 7 -35.0934 8 -35.0934 9 -39.1444 10 -39.2379 11 -39.0866 12 -39.0866 13 -39.0850 14 -39.0850 15 -39.0850 16 -39.0850 17 -95.1505 18 -95.1505 19 -95.1505 20 -95.1505 21 -94.8883 22 -94.8883 23 -94.8883 24 -94.8883 25 -93.8950 26 -93.8950 27 -93.4011 28 -93.4011 29 -93.2562 30 -93.2562 31 -93.2562 32 -93.2562 33 -74.4540 34 -74.4540 35 -74.4540 36 -74.4540 37 -74.6422 38 -74.6422 39 -74.6422 40 -74.6422 41 -74.6399 42 -74.6399 43 -74.6399 44 -74.6399 45 -74.8261 46 -74.8261 47 -74.8261 48 -74.8261 49 -74.6396 50 -74.6396 51 -74.6396 52 -74.6396 53 -74.5469 54 -74.5469 55 -74.5469 56 -74.5469 57 -74.7199 58 -74.7199 59 -74.7199 60 -74.7199 61 -74.2078 62 -74.2078 63 -74.2078 64 -74.2078 65 -75.2363 66 -75.2363 67 -74.8830 68 -74.8830 69 -75.1334 70 -75.1334 71 -75.1334 72 -75.1334 73 -74.8997 74 -74.8997 75 -74.8997 76 -74.8997 77 -75.3039 78 -75.3039 79 -75.3039 80 -75.3039 81 -75.1729 82 -75.1729 83 -75.1729 84 -75.1729 85 -75.0798 86 -75.0798 87 -38.7503 88 -38.7503 89 -39.1289 90 -39.1289 91 -38.0106 92 -38.0106 93 -38.9635 94 -38.9635 95 -38.2859 96 -38.2859 97 -38.2859 98 -38.2859 99 -38.6012 100 -38.6012 101 -38.6012 102 -38.6012 103 -38.3060 104 -38.3060 105 -38.3060 106 -38.3060 107 -38.5368 108 -38.5368 109 -38.5368 110 -38.5368 111 -39.0580 112 -39.0580 113 -39.0580 114 -39.0580 115 -38.7274 116 -38.7273 117 -38.7274 118 -38.7273 119 -38.6666 120 -38.6666 121 -38.6666 122 -38.6666 123 -38.5332 124 -38.5332 125 -38.5332 126 -38.5332 127 -38.5944 128 -38.5944 129 -38.7523 130 -38.7523 E-fermi : -0.2538 XC(G=0): -8.5163 alpha+bet : -7.6882 Fermi energy: -0.2537549075 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2731 2.00000 2 -28.2731 2.00000 3 -27.9262 2.00000 4 -27.9261 2.00000 5 -27.8213 2.00000 6 -27.8212 2.00000 7 -27.8152 2.00000 8 -27.8151 2.00000 9 -23.5651 2.00000 10 -23.5563 2.00000 11 -23.5011 2.00000 12 -23.4980 2.00000 13 -23.2963 2.00000 14 -23.2906 2.00000 15 -23.2355 2.00000 16 -23.2310 2.00000 17 -20.0879 2.00000 18 -20.0665 2.00000 19 -20.0044 2.00000 20 -19.9911 2.00000 21 -19.9501 2.00000 22 -19.9303 2.00000 23 -19.9271 2.00000 24 -19.9218 2.00000 25 -19.8567 2.00000 26 -19.8478 2.00000 27 -19.8443 2.00000 28 -19.8375 2.00000 29 -19.7410 2.00000 30 -19.7378 2.00000 31 -19.7135 2.00000 32 -19.7101 2.00000 33 -19.7015 2.00000 34 -19.6889 2.00000 35 -19.6815 2.00000 36 -19.6805 2.00000 37 -19.4280 2.00000 38 -19.3779 2.00000 39 -19.3776 2.00000 40 -19.3666 2.00000 41 -19.3311 2.00000 42 -19.3308 2.00000 43 -19.3214 2.00000 44 -19.3155 2.00000 45 -19.2976 2.00000 46 -19.2937 2.00000 47 -19.2361 2.00000 48 -19.2292 2.00000 49 -19.2108 2.00000 50 -19.1677 2.00000 51 -19.1392 2.00000 52 -19.1246 2.00000 53 -19.1217 2.00000 54 -19.1033 2.00000 55 -19.0620 2.00000 56 -19.0599 2.00000 57 -19.0528 2.00000 58 -19.0357 2.00000 59 -18.9934 2.00000 60 -18.9712 2.00000 61 -18.9345 2.00000 62 -18.9096 2.00000 63 -13.5428 2.00000 64 -13.5414 2.00000 65 -13.0078 2.00000 66 -13.0015 2.00000 67 -12.9674 2.00000 68 -12.9643 2.00000 69 -12.8662 2.00000 70 -12.8629 2.00000 71 -11.7756 2.00000 72 -11.7755 2.00000 73 -11.7720 2.00000 74 -11.7704 2.00000 75 -11.7457 2.00000 76 -11.7456 2.00000 77 -11.4579 2.00000 78 -11.4548 2.00000 79 -11.4287 2.00000 80 -11.4252 2.00000 81 -11.4174 2.00000 82 -11.4174 2.00000 83 -11.3948 2.00000 84 -11.3885 2.00000 85 -11.3646 2.00000 86 -11.3602 2.00000 87 -11.3349 2.00000 88 -11.3313 2.00000 89 -11.3088 2.00000 90 -11.3056 2.00000 91 -11.3046 2.00000 92 -11.3045 2.00000 93 -11.2928 2.00000 94 -11.2914 2.00000 95 -9.6197 2.00000 96 -9.4527 2.00000 97 -9.4157 2.00000 98 -9.2816 2.00000 99 -9.2482 2.00000 100 -9.0427 2.00000 101 -9.0331 2.00000 102 -8.8806 2.00000 103 -8.1260 2.00000 104 -8.0096 2.00000 105 -7.8955 2.00000 106 -7.8734 2.00000 107 -7.8568 2.00000 108 -7.8420 2.00000 109 -7.8059 2.00000 110 -7.7989 2.00000 111 -7.7631 2.00000 112 -7.6902 2.00000 113 -7.6708 2.00000 114 -7.6547 2.00000 115 -7.6224 2.00000 116 -7.5944 2.00000 117 -7.5800 2.00000 118 -7.5564 2.00000 119 -7.5097 2.00000 120 -7.5061 2.00000 121 -7.4410 2.00000 122 -7.3638 2.00000 123 -7.3513 2.00000 124 -7.2317 2.00000 125 -7.1580 2.00000 126 -7.1504 2.00000 127 -7.1230 2.00000 128 -7.0565 2.00000 129 -6.9442 2.00000 130 -6.9067 2.00000 131 -6.8080 2.00000 132 -6.8000 2.00000 133 -6.7568 2.00000 134 -6.7494 2.00000 135 -6.7014 2.00000 136 -6.6564 2.00000 137 -6.5716 2.00000 138 -6.5440 2.00000 139 -6.5344 2.00000 140 -6.4232 2.00000 141 -6.4128 2.00000 142 -6.4000 2.00000 143 -6.2736 2.00000 144 -6.2663 2.00000 145 -6.1206 2.00000 146 -6.1174 2.00000 147 -5.9278 2.00000 148 -5.8885 2.00000 149 -5.5243 2.00000 150 -5.4882 2.00000 151 -5.3451 2.00000 152 -5.3228 2.00000 153 -5.1225 2.00000 154 -5.0936 2.00000 155 -5.0730 2.00000 156 -5.0156 2.00000 157 -5.0023 2.00000 158 -4.8436 2.00000 159 -4.7498 2.00000 160 -4.7248 2.00000 161 -4.7074 2.00000 162 -4.6097 2.00000 163 -4.5952 2.00000 164 -4.5504 2.00000 165 -4.5094 2.00000 166 -4.4809 2.00000 167 -4.3275 2.00000 168 -4.3124 2.00000 169 -3.9484 2.00000 170 -3.8707 2.00000 171 -3.8444 2.00000 172 -3.7976 2.00000 173 -3.7756 2.00000 174 -3.7554 2.00000 175 -3.6710 2.00000 176 -3.6434 2.00000 177 -3.6259 2.00000 178 -3.6085 2.00000 179 -3.5637 2.00000 180 -3.5162 2.00000 181 -3.4342 2.00000 182 -3.4321 2.00000 183 -3.4299 2.00000 184 -3.3978 2.00000 185 -3.3560 2.00000 186 -3.3444 2.00000 187 -3.3111 2.00000 188 -3.2905 2.00000 189 -3.2877 2.00000 190 -3.2613 2.00000 191 -3.1950 2.00000 192 -3.1598 2.00000 193 -3.1344 2.00000 194 -3.1118 2.00000 195 -3.0828 2.00000 196 -3.0083 2.00000 197 -3.0055 2.00000 198 -2.9869 2.00000 199 -2.9749 2.00000 200 -2.9198 2.00000 201 -2.9072 2.00000 202 -2.8248 2.00000 203 -2.7794 2.00000 204 -2.7654 2.00000 205 -2.7585 2.00000 206 -2.7299 2.00000 207 -2.7077 2.00000 208 -2.6892 2.00000 209 -2.5798 2.00000 210 -2.5629 2.00000 211 -2.4628 2.00000 212 -2.4349 2.00000 213 -2.4220 2.00000 214 -2.4192 2.00000 215 -2.3473 2.00000 216 -2.3202 2.00000 217 -2.3123 2.00000 218 -2.2680 2.00000 219 -2.2316 2.00000 220 -2.1763 2.00000 221 -2.1131 2.00000 222 -2.1069 2.00000 223 -2.0918 2.00000 224 -1.9734 2.00000 225 -1.9681 2.00000 226 -1.9561 2.00000 227 -1.9454 2.00000 228 -1.9263 2.00000 229 -1.7177 2.00000 230 -1.7141 2.00000 231 -1.7067 2.00000 232 -1.6874 2.00000 233 -1.6529 2.00000 234 -1.6492 2.00000 235 -1.5791 2.00000 236 -1.5491 2.00000 237 -1.4559 2.00000 238 -1.4427 2.00000 239 -1.4318 2.00000 240 -1.3712 2.00000 241 -1.3458 2.00000 242 -1.3368 2.00000 243 -1.3297 2.00000 244 -1.3259 2.00000 245 -1.3136 2.00000 246 -1.2609 2.00000 247 -1.2506 2.00000 248 -1.2395 2.00000 249 -1.2307 2.00000 250 -1.1922 2.00000 251 -1.1694 2.00000 252 -1.1504 2.00000 253 -1.1374 2.00000 254 -1.1119 2.00000 255 -1.1043 2.00000 256 -1.0978 2.00000 257 -1.0747 2.00000 258 -1.0726 2.00000 259 -1.0613 2.00000 260 -1.0539 2.00000 261 -1.0249 2.00000 262 -1.0160 2.00000 263 -1.0111 2.00000 264 -1.0021 2.00000 265 -1.0018 2.00000 266 -0.9914 2.00000 267 -0.9387 2.00000 268 -0.9224 2.00000 269 -0.9027 2.00000 270 -0.8905 2.00000 271 -0.8473 2.00000 272 -0.8415 2.00000 273 -0.8379 2.00000 274 -0.8302 2.00000 275 -0.7511 2.00000 276 -0.7415 2.00000 277 -0.7277 2.00000 278 -0.7165 2.00000 279 -0.5213 2.00000 280 -0.5122 2.00000 281 4.4264 0.00000 282 5.5600 0.00000 283 5.7376 0.00000 284 6.0724 0.00000 285 6.1745 0.00000 286 6.3264 0.00000 287 6.3944 0.00000 288 6.4370 0.00000 289 6.5807 0.00000 290 6.6823 0.00000 291 6.7814 0.00000 292 6.8801 0.00000 293 6.9419 0.00000 294 6.9762 0.00000 295 7.1093 0.00000 296 7.1168 0.00000 297 7.1216 0.00000 298 7.2197 0.00000 299 7.3207 0.00000 300 7.4222 0.00000 301 7.4509 0.00000 302 7.4817 0.00000 303 7.5351 0.00000 304 7.5534 0.00000 305 7.5552 0.00000 306 7.5638 0.00000 307 7.5858 0.00000 308 7.6958 0.00000 309 7.7041 0.00000 310 7.7474 0.00000 311 7.7886 0.00000 312 7.7927 0.00000 313 7.8287 0.00000 314 7.9124 0.00000 315 7.9164 0.00000 316 7.9267 0.00000 317 7.9562 0.00000 318 7.9623 0.00000 319 7.9894 0.00000 320 8.0178 0.00000 321 8.0407 0.00000 322 8.0572 0.00000 323 8.1087 0.00000 324 8.1655 0.00000 325 8.2244 0.00000 326 8.2309 0.00000 327 8.2373 0.00000 328 8.2810 0.00000 329 8.3423 0.00000 330 8.3751 0.00000 331 8.4144 0.00000 332 8.4537 0.00000 333 8.4717 0.00000 334 8.4844 0.00000 335 8.4910 0.00000 336 8.5219 0.00000 337 8.5606 0.00000 338 8.5750 0.00000 339 8.6585 0.00000 340 8.6790 0.00000 341 8.6916 0.00000 342 8.7141 0.00000 343 8.7308 0.00000 344 8.7543 0.00000 345 8.7705 0.00000 346 8.8281 0.00000 347 8.8479 0.00000 348 8.8842 0.00000 349 8.9068 0.00000 350 8.9943 0.00000 351 9.0310 0.00000 352 9.0736 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2731 2.00000 2 -28.2731 2.00000 3 -27.9261 2.00000 4 -27.9261 2.00000 5 -27.8213 2.00000 6 -27.8212 2.00000 7 -27.8152 2.00000 8 -27.8152 2.00000 9 -23.5644 2.00000 10 -23.5570 2.00000 11 -23.5018 2.00000 12 -23.4972 2.00000 13 -23.2967 2.00000 14 -23.2902 2.00000 15 -23.2351 2.00000 16 -23.2314 2.00000 17 -20.0878 2.00000 18 -20.0660 2.00000 19 -20.0047 2.00000 20 -19.9925 2.00000 21 -19.9450 2.00000 22 -19.9353 2.00000 23 -19.9280 2.00000 24 -19.9189 2.00000 25 -19.8584 2.00000 26 -19.8485 2.00000 27 -19.8422 2.00000 28 -19.8388 2.00000 29 -19.7396 2.00000 30 -19.7390 2.00000 31 -19.7170 2.00000 32 -19.7072 2.00000 33 -19.6988 2.00000 34 -19.6897 2.00000 35 -19.6853 2.00000 36 -19.6778 2.00000 37 -19.4260 2.00000 38 -19.3803 2.00000 39 -19.3776 2.00000 40 -19.3679 2.00000 41 -19.3353 2.00000 42 -19.3271 2.00000 43 -19.3190 2.00000 44 -19.3180 2.00000 45 -19.2976 2.00000 46 -19.2911 2.00000 47 -19.2425 2.00000 48 -19.2261 2.00000 49 -19.2027 2.00000 50 -19.1737 2.00000 51 -19.1378 2.00000 52 -19.1248 2.00000 53 -19.1212 2.00000 54 -19.1042 2.00000 55 -19.0619 2.00000 56 -19.0601 2.00000 57 -19.0533 2.00000 58 -19.0351 2.00000 59 -18.9933 2.00000 60 -18.9711 2.00000 61 -18.9345 2.00000 62 -18.9098 2.00000 63 -13.5421 2.00000 64 -13.5421 2.00000 65 -13.0051 2.00000 66 -13.0045 2.00000 67 -12.9660 2.00000 68 -12.9656 2.00000 69 -12.8646 2.00000 70 -12.8642 2.00000 71 -11.7758 2.00000 72 -11.7754 2.00000 73 -11.7715 2.00000 74 -11.7709 2.00000 75 -11.7457 2.00000 76 -11.7456 2.00000 77 -11.4565 2.00000 78 -11.4564 2.00000 79 -11.4281 2.00000 80 -11.4278 2.00000 81 -11.4166 2.00000 82 -11.4162 2.00000 83 -11.3920 2.00000 84 -11.3920 2.00000 85 -11.3622 2.00000 86 -11.3622 2.00000 87 -11.3330 2.00000 88 -11.3330 2.00000 89 -11.3076 2.00000 90 -11.3073 2.00000 91 -11.3046 2.00000 92 -11.3045 2.00000 93 -11.2921 2.00000 94 -11.2921 2.00000 95 -9.6065 2.00000 96 -9.4890 2.00000 97 -9.3991 2.00000 98 -9.2872 2.00000 99 -9.2118 2.00000 100 -9.0971 2.00000 101 -8.9973 2.00000 102 -8.8884 2.00000 103 -8.1183 2.00000 104 -8.0112 2.00000 105 -7.9391 2.00000 106 -7.8578 2.00000 107 -7.8391 2.00000 108 -7.8343 2.00000 109 -7.8044 2.00000 110 -7.8027 2.00000 111 -7.7404 2.00000 112 -7.7360 2.00000 113 -7.6336 2.00000 114 -7.6282 2.00000 115 -7.6225 2.00000 116 -7.6059 2.00000 117 -7.5819 2.00000 118 -7.5748 2.00000 119 -7.5115 2.00000 120 -7.5025 2.00000 121 -7.4297 2.00000 122 -7.3791 2.00000 123 -7.3071 2.00000 124 -7.2440 2.00000 125 -7.2020 2.00000 126 -7.1523 2.00000 127 -7.1264 2.00000 128 -7.1108 2.00000 129 -6.8903 2.00000 130 -6.8756 2.00000 131 -6.8414 2.00000 132 -6.7998 2.00000 133 -6.7488 2.00000 134 -6.7066 2.00000 135 -6.7046 2.00000 136 -6.6551 2.00000 137 -6.6042 2.00000 138 -6.5686 2.00000 139 -6.5133 2.00000 140 -6.4281 2.00000 141 -6.4086 2.00000 142 -6.4026 2.00000 143 -6.2700 2.00000 144 -6.2678 2.00000 145 -6.1271 2.00000 146 -6.1089 2.00000 147 -5.9197 2.00000 148 -5.8970 2.00000 149 -5.5124 2.00000 150 -5.4967 2.00000 151 -5.3636 2.00000 152 -5.3192 2.00000 153 -5.1121 2.00000 154 -5.0912 2.00000 155 -5.0734 2.00000 156 -5.0337 2.00000 157 -4.9286 2.00000 158 -4.8989 2.00000 159 -4.7490 2.00000 160 -4.7454 2.00000 161 -4.6440 2.00000 162 -4.6227 2.00000 163 -4.5902 2.00000 164 -4.5714 2.00000 165 -4.5078 2.00000 166 -4.4982 2.00000 167 -4.3346 2.00000 168 -4.3095 2.00000 169 -3.9589 2.00000 170 -3.8856 2.00000 171 -3.8239 2.00000 172 -3.7962 2.00000 173 -3.7732 2.00000 174 -3.7439 2.00000 175 -3.6932 2.00000 176 -3.6713 2.00000 177 -3.6055 2.00000 178 -3.5967 2.00000 179 -3.5630 2.00000 180 -3.5410 2.00000 181 -3.4399 2.00000 182 -3.4305 2.00000 183 -3.4056 2.00000 184 -3.3878 2.00000 185 -3.3416 2.00000 186 -3.3395 2.00000 187 -3.3204 2.00000 188 -3.3111 2.00000 189 -3.2711 2.00000 190 -3.2629 2.00000 191 -3.2070 2.00000 192 -3.1321 2.00000 193 -3.1295 2.00000 194 -3.0976 2.00000 195 -3.0773 2.00000 196 -3.0538 2.00000 197 -3.0431 2.00000 198 -3.0033 2.00000 199 -2.9534 2.00000 200 -2.9000 2.00000 201 -2.8625 2.00000 202 -2.8510 2.00000 203 -2.7654 2.00000 204 -2.7652 2.00000 205 -2.7441 2.00000 206 -2.7354 2.00000 207 -2.7083 2.00000 208 -2.6937 2.00000 209 -2.5889 2.00000 210 -2.5564 2.00000 211 -2.4567 2.00000 212 -2.4534 2.00000 213 -2.4025 2.00000 214 -2.3967 2.00000 215 -2.3572 2.00000 216 -2.3224 2.00000 217 -2.3135 2.00000 218 -2.2953 2.00000 219 -2.2505 2.00000 220 -2.1477 2.00000 221 -2.1289 2.00000 222 -2.0964 2.00000 223 -2.0796 2.00000 224 -1.9773 2.00000 225 -1.9740 2.00000 226 -1.9578 2.00000 227 -1.9486 2.00000 228 -1.9347 2.00000 229 -1.7178 2.00000 230 -1.7148 2.00000 231 -1.6930 2.00000 232 -1.6782 2.00000 233 -1.6696 2.00000 234 -1.6208 2.00000 235 -1.5694 2.00000 236 -1.5693 2.00000 237 -1.4654 2.00000 238 -1.4513 2.00000 239 -1.4209 2.00000 240 -1.3688 2.00000 241 -1.3649 2.00000 242 -1.3385 2.00000 243 -1.3162 2.00000 244 -1.3115 2.00000 245 -1.3027 2.00000 246 -1.2832 2.00000 247 -1.2563 2.00000 248 -1.2444 2.00000 249 -1.2211 2.00000 250 -1.1904 2.00000 251 -1.1753 2.00000 252 -1.1555 2.00000 253 -1.1403 2.00000 254 -1.1337 2.00000 255 -1.1059 2.00000 256 -1.0987 2.00000 257 -1.0795 2.00000 258 -1.0677 2.00000 259 -1.0623 2.00000 260 -1.0345 2.00000 261 -1.0332 2.00000 262 -1.0092 2.00000 263 -0.9986 2.00000 264 -0.9958 2.00000 265 -0.9770 2.00000 266 -0.9607 2.00000 267 -0.9513 2.00000 268 -0.9423 2.00000 269 -0.9115 2.00000 270 -0.9026 2.00000 271 -0.8763 2.00000 272 -0.8440 2.00000 273 -0.8398 2.00000 274 -0.8241 2.00000 275 -0.7675 2.00000 276 -0.7315 2.00000 277 -0.7225 2.00000 278 -0.6908 2.00000 279 -0.5300 2.00000 280 -0.5197 2.00000 281 4.7763 0.00000 282 4.9389 0.00000 283 5.8539 0.00000 284 5.9286 0.00000 285 6.2264 0.00000 286 6.3844 0.00000 287 6.4127 0.00000 288 6.4759 0.00000 289 6.6419 0.00000 290 6.7437 0.00000 291 6.8962 0.00000 292 6.9609 0.00000 293 7.0244 0.00000 294 7.0368 0.00000 295 7.0376 0.00000 296 7.1553 0.00000 297 7.1810 0.00000 298 7.2941 0.00000 299 7.3035 0.00000 300 7.3193 0.00000 301 7.3908 0.00000 302 7.3923 0.00000 303 7.4963 0.00000 304 7.5430 0.00000 305 7.5703 0.00000 306 7.6192 0.00000 307 7.6430 0.00000 308 7.6505 0.00000 309 7.6714 0.00000 310 7.7199 0.00000 311 7.7381 0.00000 312 7.7747 0.00000 313 7.8038 0.00000 314 7.8271 0.00000 315 7.8639 0.00000 316 7.9096 0.00000 317 7.9264 0.00000 318 7.9761 0.00000 319 7.9931 0.00000 320 8.0278 0.00000 321 8.0530 0.00000 322 8.1174 0.00000 323 8.1213 0.00000 324 8.1626 0.00000 325 8.2263 0.00000 326 8.2343 0.00000 327 8.2654 0.00000 328 8.2672 0.00000 329 8.3294 0.00000 330 8.3369 0.00000 331 8.3523 0.00000 332 8.3905 0.00000 333 8.4357 0.00000 334 8.4665 0.00000 335 8.5347 0.00000 336 8.5531 0.00000 337 8.5533 0.00000 338 8.5947 0.00000 339 8.6482 0.00000 340 8.6925 0.00000 341 8.7115 0.00000 342 8.7235 0.00000 343 8.7431 0.00000 344 8.7589 0.00000 345 8.7626 0.00000 346 8.8220 0.00000 347 8.8789 0.00000 348 8.9214 0.00000 349 8.9311 0.00000 350 8.9603 0.00000 351 8.9969 0.00000 352 9.0305 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2731 2.00000 2 -28.2731 2.00000 3 -27.9261 2.00000 4 -27.9261 2.00000 5 -27.8213 2.00000 6 -27.8212 2.00000 7 -27.8152 2.00000 8 -27.8151 2.00000 9 -23.5636 2.00000 10 -23.5577 2.00000 11 -23.5026 2.00000 12 -23.4964 2.00000 13 -23.2971 2.00000 14 -23.2897 2.00000 15 -23.2346 2.00000 16 -23.2318 2.00000 17 -20.0881 2.00000 18 -20.0663 2.00000 19 -20.0044 2.00000 20 -19.9905 2.00000 21 -19.9378 2.00000 22 -19.9357 2.00000 23 -19.9350 2.00000 24 -19.9211 2.00000 25 -19.8610 2.00000 26 -19.8445 2.00000 27 -19.8412 2.00000 28 -19.8410 2.00000 29 -19.7404 2.00000 30 -19.7377 2.00000 31 -19.7189 2.00000 32 -19.7022 2.00000 33 -19.6989 2.00000 34 -19.6937 2.00000 35 -19.6858 2.00000 36 -19.6760 2.00000 37 -19.4241 2.00000 38 -19.3819 2.00000 39 -19.3781 2.00000 40 -19.3689 2.00000 41 -19.3399 2.00000 42 -19.3240 2.00000 43 -19.3187 2.00000 44 -19.3172 2.00000 45 -19.2978 2.00000 46 -19.2893 2.00000 47 -19.2481 2.00000 48 -19.2183 2.00000 49 -19.1982 2.00000 50 -19.1805 2.00000 51 -19.1392 2.00000 52 -19.1255 2.00000 53 -19.1197 2.00000 54 -19.1037 2.00000 55 -19.0617 2.00000 56 -19.0603 2.00000 57 -19.0539 2.00000 58 -19.0343 2.00000 59 -18.9933 2.00000 60 -18.9710 2.00000 61 -18.9345 2.00000 62 -18.9100 2.00000 63 -13.5427 2.00000 64 -13.5415 2.00000 65 -13.0077 2.00000 66 -13.0018 2.00000 67 -12.9671 2.00000 68 -12.9644 2.00000 69 -12.8664 2.00000 70 -12.8624 2.00000 71 -11.7760 2.00000 72 -11.7753 2.00000 73 -11.7714 2.00000 74 -11.7710 2.00000 75 -11.7458 2.00000 76 -11.7455 2.00000 77 -11.4577 2.00000 78 -11.4550 2.00000 79 -11.4284 2.00000 80 -11.4259 2.00000 81 -11.4182 2.00000 82 -11.4169 2.00000 83 -11.3952 2.00000 84 -11.3880 2.00000 85 -11.3642 2.00000 86 -11.3610 2.00000 87 -11.3351 2.00000 88 -11.3310 2.00000 89 -11.3091 2.00000 90 -11.3052 2.00000 91 -11.3051 2.00000 92 -11.3042 2.00000 93 -11.2928 2.00000 94 -11.2915 2.00000 95 -9.6202 2.00000 96 -9.4463 2.00000 97 -9.4063 2.00000 98 -9.2635 2.00000 99 -9.2578 2.00000 100 -9.0763 2.00000 101 -9.0638 2.00000 102 -8.8368 2.00000 103 -8.1196 2.00000 104 -8.0175 2.00000 105 -7.9123 2.00000 106 -7.8887 2.00000 107 -7.8474 2.00000 108 -7.8333 2.00000 109 -7.8187 2.00000 110 -7.7979 2.00000 111 -7.7590 2.00000 112 -7.6708 2.00000 113 -7.6532 2.00000 114 -7.6463 2.00000 115 -7.6127 2.00000 116 -7.6032 2.00000 117 -7.5737 2.00000 118 -7.5638 2.00000 119 -7.5101 2.00000 120 -7.4864 2.00000 121 -7.4265 2.00000 122 -7.4058 2.00000 123 -7.3571 2.00000 124 -7.2483 2.00000 125 -7.1574 2.00000 126 -7.1480 2.00000 127 -7.1288 2.00000 128 -7.0590 2.00000 129 -6.9803 2.00000 130 -6.9162 2.00000 131 -6.7735 2.00000 132 -6.7684 2.00000 133 -6.7588 2.00000 134 -6.7176 2.00000 135 -6.6774 2.00000 136 -6.6741 2.00000 137 -6.6088 2.00000 138 -6.5852 2.00000 139 -6.5155 2.00000 140 -6.4183 2.00000 141 -6.4099 2.00000 142 -6.3955 2.00000 143 -6.2779 2.00000 144 -6.2626 2.00000 145 -6.1366 2.00000 146 -6.0973 2.00000 147 -5.9118 2.00000 148 -5.9058 2.00000 149 -5.5447 2.00000 150 -5.4465 2.00000 151 -5.3838 2.00000 152 -5.3159 2.00000 153 -5.1197 2.00000 154 -5.1122 2.00000 155 -5.0448 2.00000 156 -5.0269 2.00000 157 -4.9543 2.00000 158 -4.8533 2.00000 159 -4.7851 2.00000 160 -4.7432 2.00000 161 -4.6614 2.00000 162 -4.6080 2.00000 163 -4.5906 2.00000 164 -4.5437 2.00000 165 -4.5211 2.00000 166 -4.5065 2.00000 167 -4.3390 2.00000 168 -4.3073 2.00000 169 -3.9749 2.00000 170 -3.8642 2.00000 171 -3.8446 2.00000 172 -3.7982 2.00000 173 -3.7651 2.00000 174 -3.7590 2.00000 175 -3.6595 2.00000 176 -3.6451 2.00000 177 -3.6402 2.00000 178 -3.5787 2.00000 179 -3.5686 2.00000 180 -3.5499 2.00000 181 -3.4680 2.00000 182 -3.4194 2.00000 183 -3.4091 2.00000 184 -3.3893 2.00000 185 -3.3538 2.00000 186 -3.3332 2.00000 187 -3.3161 2.00000 188 -3.2952 2.00000 189 -3.2747 2.00000 190 -3.2522 2.00000 191 -3.2035 2.00000 192 -3.1684 2.00000 193 -3.1339 2.00000 194 -3.1020 2.00000 195 -3.0585 2.00000 196 -3.0393 2.00000 197 -3.0291 2.00000 198 -2.9825 2.00000 199 -2.9612 2.00000 200 -2.8986 2.00000 201 -2.8735 2.00000 202 -2.8225 2.00000 203 -2.7694 2.00000 204 -2.7654 2.00000 205 -2.7630 2.00000 206 -2.7295 2.00000 207 -2.7275 2.00000 208 -2.6795 2.00000 209 -2.6007 2.00000 210 -2.5483 2.00000 211 -2.4825 2.00000 212 -2.4369 2.00000 213 -2.3908 2.00000 214 -2.3879 2.00000 215 -2.3831 2.00000 216 -2.3182 2.00000 217 -2.3170 2.00000 218 -2.2557 2.00000 219 -2.2209 2.00000 220 -2.1927 2.00000 221 -2.1065 2.00000 222 -2.0994 2.00000 223 -2.0972 2.00000 224 -1.9834 2.00000 225 -1.9826 2.00000 226 -1.9708 2.00000 227 -1.9514 2.00000 228 -1.9276 2.00000 229 -1.7146 2.00000 230 -1.7079 2.00000 231 -1.6933 2.00000 232 -1.6796 2.00000 233 -1.6737 2.00000 234 -1.6204 2.00000 235 -1.5710 2.00000 236 -1.5626 2.00000 237 -1.4526 2.00000 238 -1.4469 2.00000 239 -1.4423 2.00000 240 -1.3891 2.00000 241 -1.3713 2.00000 242 -1.3346 2.00000 243 -1.3224 2.00000 244 -1.3160 2.00000 245 -1.3041 2.00000 246 -1.2889 2.00000 247 -1.2405 2.00000 248 -1.2199 2.00000 249 -1.2103 2.00000 250 -1.1956 2.00000 251 -1.1853 2.00000 252 -1.1523 2.00000 253 -1.1441 2.00000 254 -1.1315 2.00000 255 -1.0934 2.00000 256 -1.0835 2.00000 257 -1.0790 2.00000 258 -1.0759 2.00000 259 -1.0720 2.00000 260 -1.0581 2.00000 261 -1.0328 2.00000 262 -1.0321 2.00000 263 -1.0057 2.00000 264 -0.9732 2.00000 265 -0.9646 2.00000 266 -0.9642 2.00000 267 -0.9561 2.00000 268 -0.9262 2.00000 269 -0.8990 2.00000 270 -0.8950 2.00000 271 -0.8779 2.00000 272 -0.8681 2.00000 273 -0.8392 2.00000 274 -0.8275 2.00000 275 -0.7647 2.00000 276 -0.7380 2.00000 277 -0.7199 2.00000 278 -0.6962 2.00000 279 -0.5269 2.00000 280 -0.5140 2.00000 281 4.9682 0.00000 282 5.1302 0.00000 283 5.2145 0.00000 284 5.7511 0.00000 285 6.3289 0.00000 286 6.3810 0.00000 287 6.5913 0.00000 288 6.6592 0.00000 289 6.7657 0.00000 290 6.8182 0.00000 291 6.8476 0.00000 292 6.9153 0.00000 293 7.0332 0.00000 294 7.1067 0.00000 295 7.1290 0.00000 296 7.1443 0.00000 297 7.1604 0.00000 298 7.1980 0.00000 299 7.2434 0.00000 300 7.2783 0.00000 301 7.3502 0.00000 302 7.4937 0.00000 303 7.5082 0.00000 304 7.5609 0.00000 305 7.5936 0.00000 306 7.6207 0.00000 307 7.6561 0.00000 308 7.6724 0.00000 309 7.6940 0.00000 310 7.6971 0.00000 311 7.7625 0.00000 312 7.7683 0.00000 313 7.7979 0.00000 314 7.8297 0.00000 315 7.8391 0.00000 316 7.8923 0.00000 317 7.8982 0.00000 318 7.9083 0.00000 319 7.9102 0.00000 320 8.0148 0.00000 321 8.0358 0.00000 322 8.0835 0.00000 323 8.1777 0.00000 324 8.2032 0.00000 325 8.2058 0.00000 326 8.2384 0.00000 327 8.2578 0.00000 328 8.2594 0.00000 329 8.3517 0.00000 330 8.3920 0.00000 331 8.4049 0.00000 332 8.4376 0.00000 333 8.4405 0.00000 334 8.4992 0.00000 335 8.5122 0.00000 336 8.5131 0.00000 337 8.5430 0.00000 338 8.5715 0.00000 339 8.6107 0.00000 340 8.6165 0.00000 341 8.6448 0.00000 342 8.6566 0.00000 343 8.6915 0.00000 344 8.7848 0.00000 345 8.7932 0.00000 346 8.8108 0.00000 347 8.8303 0.00000 348 8.8754 0.00000 349 8.8919 0.00000 350 8.9572 0.00000 351 8.9844 0.00000 352 8.9970 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2731 2.00000 2 -28.2731 2.00000 3 -27.9262 2.00000 4 -27.9261 2.00000 5 -27.8213 2.00000 6 -27.8212 2.00000 7 -27.8152 2.00000 8 -27.8151 2.00000 9 -23.5648 2.00000 10 -23.5560 2.00000 11 -23.5009 2.00000 12 -23.4979 2.00000 13 -23.2966 2.00000 14 -23.2909 2.00000 15 -23.2357 2.00000 16 -23.2312 2.00000 17 -20.0907 2.00000 18 -20.0657 2.00000 19 -20.0224 2.00000 20 -19.9738 2.00000 21 -19.9452 2.00000 22 -19.9291 2.00000 23 -19.9277 2.00000 24 -19.9225 2.00000 25 -19.8574 2.00000 26 -19.8495 2.00000 27 -19.8407 2.00000 28 -19.8351 2.00000 29 -19.7405 2.00000 30 -19.7376 2.00000 31 -19.7207 2.00000 32 -19.7185 2.00000 33 -19.6999 2.00000 34 -19.6885 2.00000 35 -19.6854 2.00000 36 -19.6682 2.00000 37 -19.4226 2.00000 38 -19.3794 2.00000 39 -19.3770 2.00000 40 -19.3667 2.00000 41 -19.3314 2.00000 42 -19.3308 2.00000 43 -19.3217 2.00000 44 -19.3166 2.00000 45 -19.2963 2.00000 46 -19.2882 2.00000 47 -19.2370 2.00000 48 -19.2273 2.00000 49 -19.2136 2.00000 50 -19.1707 2.00000 51 -19.1363 2.00000 52 -19.1284 2.00000 53 -19.1228 2.00000 54 -19.1038 2.00000 55 -19.0635 2.00000 56 -19.0632 2.00000 57 -19.0530 2.00000 58 -19.0357 2.00000 59 -18.9928 2.00000 60 -18.9704 2.00000 61 -18.9347 2.00000 62 -18.9100 2.00000 63 -13.5447 2.00000 64 -13.5441 2.00000 65 -13.0086 2.00000 66 -13.0030 2.00000 67 -12.9602 2.00000 68 -12.9591 2.00000 69 -12.8667 2.00000 70 -12.8618 2.00000 71 -11.7765 2.00000 72 -11.7758 2.00000 73 -11.7722 2.00000 74 -11.7706 2.00000 75 -11.7479 2.00000 76 -11.7473 2.00000 77 -11.4581 2.00000 78 -11.4552 2.00000 79 -11.4294 2.00000 80 -11.4257 2.00000 81 -11.4174 2.00000 82 -11.4171 2.00000 83 -11.3960 2.00000 84 -11.3891 2.00000 85 -11.3645 2.00000 86 -11.3601 2.00000 87 -11.3352 2.00000 88 -11.3312 2.00000 89 -11.3080 2.00000 90 -11.3057 2.00000 91 -11.3057 2.00000 92 -11.3044 2.00000 93 -11.2930 2.00000 94 -11.2911 2.00000 95 -9.5718 2.00000 96 -9.3863 2.00000 97 -9.3678 2.00000 98 -9.3235 2.00000 99 -9.1960 2.00000 100 -9.1218 2.00000 101 -9.1006 2.00000 102 -8.9412 2.00000 103 -8.0790 2.00000 104 -8.0727 2.00000 105 -7.9849 2.00000 106 -7.8709 2.00000 107 -7.8640 2.00000 108 -7.8536 2.00000 109 -7.7894 2.00000 110 -7.7622 2.00000 111 -7.7329 2.00000 112 -7.7043 2.00000 113 -7.6707 2.00000 114 -7.6627 2.00000 115 -7.6432 2.00000 116 -7.6039 2.00000 117 -7.5555 2.00000 118 -7.5434 2.00000 119 -7.4927 2.00000 120 -7.4788 2.00000 121 -7.4631 2.00000 122 -7.3496 2.00000 123 -7.3349 2.00000 124 -7.2695 2.00000 125 -7.2229 2.00000 126 -7.1289 2.00000 127 -7.0501 2.00000 128 -7.0420 2.00000 129 -6.8946 2.00000 130 -6.8938 2.00000 131 -6.8529 2.00000 132 -6.8047 2.00000 133 -6.7273 2.00000 134 -6.7236 2.00000 135 -6.6981 2.00000 136 -6.6676 2.00000 137 -6.5464 2.00000 138 -6.5254 2.00000 139 -6.5130 2.00000 140 -6.4622 2.00000 141 -6.4496 2.00000 142 -6.3398 2.00000 143 -6.3306 2.00000 144 -6.2987 2.00000 145 -6.1215 2.00000 146 -6.1116 2.00000 147 -5.9221 2.00000 148 -5.8857 2.00000 149 -5.5302 2.00000 150 -5.4645 2.00000 151 -5.3250 2.00000 152 -5.3086 2.00000 153 -5.1507 2.00000 154 -5.0975 2.00000 155 -5.0464 2.00000 156 -5.0365 2.00000 157 -4.9828 2.00000 158 -4.8393 2.00000 159 -4.7362 2.00000 160 -4.7109 2.00000 161 -4.6989 2.00000 162 -4.6564 2.00000 163 -4.6271 2.00000 164 -4.5358 2.00000 165 -4.4859 2.00000 166 -4.4505 2.00000 167 -4.4172 2.00000 168 -4.3901 2.00000 169 -3.9352 2.00000 170 -3.9276 2.00000 171 -3.8836 2.00000 172 -3.7709 2.00000 173 -3.7538 2.00000 174 -3.7334 2.00000 175 -3.6330 2.00000 176 -3.6098 2.00000 177 -3.5548 2.00000 178 -3.4956 2.00000 179 -3.4949 2.00000 180 -3.4798 2.00000 181 -3.4764 2.00000 182 -3.4016 2.00000 183 -3.3797 2.00000 184 -3.3701 2.00000 185 -3.3351 2.00000 186 -3.3326 2.00000 187 -3.3043 2.00000 188 -3.2902 2.00000 189 -3.2865 2.00000 190 -3.2345 2.00000 191 -3.2293 2.00000 192 -3.2136 2.00000 193 -3.1634 2.00000 194 -3.1215 2.00000 195 -3.1075 2.00000 196 -3.0607 2.00000 197 -3.0477 2.00000 198 -3.0300 2.00000 199 -2.9788 2.00000 200 -2.9516 2.00000 201 -2.9011 2.00000 202 -2.8236 2.00000 203 -2.8189 2.00000 204 -2.8093 2.00000 205 -2.7921 2.00000 206 -2.7842 2.00000 207 -2.7222 2.00000 208 -2.7039 2.00000 209 -2.5763 2.00000 210 -2.5618 2.00000 211 -2.4608 2.00000 212 -2.4208 2.00000 213 -2.4186 2.00000 214 -2.3851 2.00000 215 -2.3684 2.00000 216 -2.3341 2.00000 217 -2.3149 2.00000 218 -2.1857 2.00000 219 -2.1685 2.00000 220 -2.1463 2.00000 221 -2.1178 2.00000 222 -2.1019 2.00000 223 -2.0579 2.00000 224 -1.9814 2.00000 225 -1.9621 2.00000 226 -1.9570 2.00000 227 -1.9569 2.00000 228 -1.9513 2.00000 229 -1.6946 2.00000 230 -1.6890 2.00000 231 -1.6794 2.00000 232 -1.6782 2.00000 233 -1.6723 2.00000 234 -1.6419 2.00000 235 -1.5899 2.00000 236 -1.5850 2.00000 237 -1.4813 2.00000 238 -1.4483 2.00000 239 -1.4320 2.00000 240 -1.3646 2.00000 241 -1.3524 2.00000 242 -1.3365 2.00000 243 -1.3202 2.00000 244 -1.3194 2.00000 245 -1.3057 2.00000 246 -1.2696 2.00000 247 -1.2405 2.00000 248 -1.2330 2.00000 249 -1.2288 2.00000 250 -1.1858 2.00000 251 -1.1532 2.00000 252 -1.1427 2.00000 253 -1.1409 2.00000 254 -1.1126 2.00000 255 -1.1082 2.00000 256 -1.0996 2.00000 257 -1.0911 2.00000 258 -1.0884 2.00000 259 -1.0831 2.00000 260 -1.0540 2.00000 261 -1.0335 2.00000 262 -1.0314 2.00000 263 -1.0116 2.00000 264 -1.0077 2.00000 265 -0.9941 2.00000 266 -0.9813 2.00000 267 -0.9470 2.00000 268 -0.9286 2.00000 269 -0.9237 2.00000 270 -0.9037 2.00000 271 -0.8992 2.00000 272 -0.8452 2.00000 273 -0.8435 2.00000 274 -0.8304 2.00000 275 -0.7708 2.00000 276 -0.7351 2.00000 277 -0.7322 2.00000 278 -0.7176 2.00000 279 -0.5253 2.00000 280 -0.5045 2.00000 281 4.9913 0.00000 282 5.2080 0.00000 283 5.9558 0.00000 284 5.9881 0.00000 285 6.0684 0.00000 286 6.2088 0.00000 287 6.3711 0.00000 288 6.5393 0.00000 289 6.5420 0.00000 290 6.5970 0.00000 291 6.8026 0.00000 292 6.8068 0.00000 293 6.8375 0.00000 294 6.9418 0.00000 295 7.0699 0.00000 296 7.0775 0.00000 297 7.1427 0.00000 298 7.1479 0.00000 299 7.1805 0.00000 300 7.3195 0.00000 301 7.3770 0.00000 302 7.4155 0.00000 303 7.4821 0.00000 304 7.5198 0.00000 305 7.5764 0.00000 306 7.5769 0.00000 307 7.6336 0.00000 308 7.6754 0.00000 309 7.7123 0.00000 310 7.7898 0.00000 311 7.8139 0.00000 312 7.8147 0.00000 313 7.8327 0.00000 314 7.8614 0.00000 315 7.8734 0.00000 316 7.9291 0.00000 317 7.9884 0.00000 318 8.0357 0.00000 319 8.0384 0.00000 320 8.0694 0.00000 321 8.1247 0.00000 322 8.1258 0.00000 323 8.1848 0.00000 324 8.1961 0.00000 325 8.2650 0.00000 326 8.2668 0.00000 327 8.3171 0.00000 328 8.3380 0.00000 329 8.3589 0.00000 330 8.3700 0.00000 331 8.3814 0.00000 332 8.4802 0.00000 333 8.5237 0.00000 334 8.5468 0.00000 335 8.5565 0.00000 336 8.5874 0.00000 337 8.5876 0.00000 338 8.6499 0.00000 339 8.6499 0.00000 340 8.6635 0.00000 341 8.6754 0.00000 342 8.7227 0.00000 343 8.7251 0.00000 344 8.7359 0.00000 345 8.8372 0.00000 346 8.8384 0.00000 347 8.8578 0.00000 348 8.8673 0.00000 349 8.9125 0.00000 350 8.9329 0.00000 351 8.9808 0.00000 352 9.0138 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2731 2.00000 2 -28.2731 2.00000 3 -27.9261 2.00000 4 -27.9261 2.00000 5 -27.8212 2.00000 6 -27.8212 2.00000 7 -27.8152 2.00000 8 -27.8152 2.00000 9 -23.5641 2.00000 10 -23.5567 2.00000 11 -23.5017 2.00000 12 -23.4971 2.00000 13 -23.2971 2.00000 14 -23.2905 2.00000 15 -23.2352 2.00000 16 -23.2316 2.00000 17 -20.0904 2.00000 18 -20.0657 2.00000 19 -20.0232 2.00000 20 -19.9736 2.00000 21 -19.9410 2.00000 22 -19.9322 2.00000 23 -19.9260 2.00000 24 -19.9252 2.00000 25 -19.8518 2.00000 26 -19.8510 2.00000 27 -19.8418 2.00000 28 -19.8387 2.00000 29 -19.7393 2.00000 30 -19.7393 2.00000 31 -19.7214 2.00000 32 -19.7176 2.00000 33 -19.6972 2.00000 34 -19.6900 2.00000 35 -19.6871 2.00000 36 -19.6668 2.00000 37 -19.4205 2.00000 38 -19.3800 2.00000 39 -19.3789 2.00000 40 -19.3676 2.00000 41 -19.3354 2.00000 42 -19.3270 2.00000 43 -19.3201 2.00000 44 -19.3181 2.00000 45 -19.2961 2.00000 46 -19.2874 2.00000 47 -19.2425 2.00000 48 -19.2231 2.00000 49 -19.2055 2.00000 50 -19.1776 2.00000 51 -19.1364 2.00000 52 -19.1277 2.00000 53 -19.1234 2.00000 54 -19.1031 2.00000 55 -19.0643 2.00000 56 -19.0627 2.00000 57 -19.0534 2.00000 58 -19.0350 2.00000 59 -18.9927 2.00000 60 -18.9704 2.00000 61 -18.9346 2.00000 62 -18.9102 2.00000 63 -13.5445 2.00000 64 -13.5443 2.00000 65 -13.0060 2.00000 66 -13.0058 2.00000 67 -12.9597 2.00000 68 -12.9594 2.00000 69 -12.8642 2.00000 70 -12.8640 2.00000 71 -11.7764 2.00000 72 -11.7761 2.00000 73 -11.7717 2.00000 74 -11.7711 2.00000 75 -11.7477 2.00000 76 -11.7475 2.00000 77 -11.4568 2.00000 78 -11.4568 2.00000 79 -11.4286 2.00000 80 -11.4282 2.00000 81 -11.4166 2.00000 82 -11.4162 2.00000 83 -11.3929 2.00000 84 -11.3929 2.00000 85 -11.3622 2.00000 86 -11.3621 2.00000 87 -11.3331 2.00000 88 -11.3331 2.00000 89 -11.3071 2.00000 90 -11.3068 2.00000 91 -11.3052 2.00000 92 -11.3051 2.00000 93 -11.2920 2.00000 94 -11.2919 2.00000 95 -9.5718 2.00000 96 -9.3857 2.00000 97 -9.3669 2.00000 98 -9.3165 2.00000 99 -9.1976 2.00000 100 -9.1304 2.00000 101 -9.1034 2.00000 102 -8.9362 2.00000 103 -8.0792 2.00000 104 -8.0708 2.00000 105 -7.9879 2.00000 106 -7.8780 2.00000 107 -7.8689 2.00000 108 -7.8164 2.00000 109 -7.7929 2.00000 110 -7.7717 2.00000 111 -7.7588 2.00000 112 -7.7296 2.00000 113 -7.6804 2.00000 114 -7.6304 2.00000 115 -7.6148 2.00000 116 -7.5906 2.00000 117 -7.5724 2.00000 118 -7.5405 2.00000 119 -7.4999 2.00000 120 -7.4771 2.00000 121 -7.4501 2.00000 122 -7.3604 2.00000 123 -7.3367 2.00000 124 -7.2729 2.00000 125 -7.2288 2.00000 126 -7.1225 2.00000 127 -7.0540 2.00000 128 -7.0394 2.00000 129 -6.9087 2.00000 130 -6.8792 2.00000 131 -6.8498 2.00000 132 -6.8108 2.00000 133 -6.7319 2.00000 134 -6.7117 2.00000 135 -6.7024 2.00000 136 -6.6916 2.00000 137 -6.5349 2.00000 138 -6.5188 2.00000 139 -6.4870 2.00000 140 -6.4816 2.00000 141 -6.4461 2.00000 142 -6.3403 2.00000 143 -6.3201 2.00000 144 -6.3159 2.00000 145 -6.1225 2.00000 146 -6.1093 2.00000 147 -5.9130 2.00000 148 -5.8955 2.00000 149 -5.5076 2.00000 150 -5.4749 2.00000 151 -5.3319 2.00000 152 -5.3223 2.00000 153 -5.1217 2.00000 154 -5.1135 2.00000 155 -5.0717 2.00000 156 -5.0373 2.00000 157 -4.9139 2.00000 158 -4.8995 2.00000 159 -4.7143 2.00000 160 -4.7050 2.00000 161 -4.6919 2.00000 162 -4.6705 2.00000 163 -4.5921 2.00000 164 -4.5848 2.00000 165 -4.4852 2.00000 166 -4.4558 2.00000 167 -4.4216 2.00000 168 -4.3865 2.00000 169 -3.9390 2.00000 170 -3.9376 2.00000 171 -3.8694 2.00000 172 -3.7586 2.00000 173 -3.7499 2.00000 174 -3.7405 2.00000 175 -3.6396 2.00000 176 -3.6006 2.00000 177 -3.5427 2.00000 178 -3.5125 2.00000 179 -3.4938 2.00000 180 -3.4931 2.00000 181 -3.4798 2.00000 182 -3.3852 2.00000 183 -3.3810 2.00000 184 -3.3762 2.00000 185 -3.3454 2.00000 186 -3.3208 2.00000 187 -3.3181 2.00000 188 -3.2870 2.00000 189 -3.2627 2.00000 190 -3.2385 2.00000 191 -3.2268 2.00000 192 -3.2050 2.00000 193 -3.1727 2.00000 194 -3.1029 2.00000 195 -3.0959 2.00000 196 -3.0812 2.00000 197 -3.0351 2.00000 198 -3.0144 2.00000 199 -2.9622 2.00000 200 -2.9550 2.00000 201 -2.8989 2.00000 202 -2.8893 2.00000 203 -2.8277 2.00000 204 -2.8066 2.00000 205 -2.7874 2.00000 206 -2.7628 2.00000 207 -2.7279 2.00000 208 -2.7156 2.00000 209 -2.5709 2.00000 210 -2.5417 2.00000 211 -2.4554 2.00000 212 -2.4358 2.00000 213 -2.3972 2.00000 214 -2.3891 2.00000 215 -2.3759 2.00000 216 -2.3283 2.00000 217 -2.3190 2.00000 218 -2.1987 2.00000 219 -2.1915 2.00000 220 -2.1192 2.00000 221 -2.1184 2.00000 222 -2.0975 2.00000 223 -2.0641 2.00000 224 -1.9818 2.00000 225 -1.9740 2.00000 226 -1.9660 2.00000 227 -1.9638 2.00000 228 -1.9437 2.00000 229 -1.7001 2.00000 230 -1.6859 2.00000 231 -1.6803 2.00000 232 -1.6718 2.00000 233 -1.6612 2.00000 234 -1.6411 2.00000 235 -1.5962 2.00000 236 -1.5697 2.00000 237 -1.4910 2.00000 238 -1.4431 2.00000 239 -1.4316 2.00000 240 -1.3715 2.00000 241 -1.3557 2.00000 242 -1.3301 2.00000 243 -1.3187 2.00000 244 -1.3136 2.00000 245 -1.3126 2.00000 246 -1.2776 2.00000 247 -1.2655 2.00000 248 -1.2311 2.00000 249 -1.1946 2.00000 250 -1.1775 2.00000 251 -1.1703 2.00000 252 -1.1614 2.00000 253 -1.1457 2.00000 254 -1.1385 2.00000 255 -1.1259 2.00000 256 -1.0961 2.00000 257 -1.0930 2.00000 258 -1.0572 2.00000 259 -1.0497 2.00000 260 -1.0462 2.00000 261 -1.0224 2.00000 262 -1.0019 2.00000 263 -0.9963 2.00000 264 -0.9930 2.00000 265 -0.9901 2.00000 266 -0.9835 2.00000 267 -0.9801 2.00000 268 -0.9567 2.00000 269 -0.9109 2.00000 270 -0.9100 2.00000 271 -0.8904 2.00000 272 -0.8761 2.00000 273 -0.8380 2.00000 274 -0.8333 2.00000 275 -0.7995 2.00000 276 -0.7371 2.00000 277 -0.7254 2.00000 278 -0.6856 2.00000 279 -0.5267 2.00000 280 -0.5180 2.00000 281 5.1626 0.00000 282 5.4683 0.00000 283 5.5307 0.00000 284 5.6076 0.00000 285 6.1347 0.00000 286 6.1914 0.00000 287 6.3738 0.00000 288 6.5373 0.00000 289 6.5413 0.00000 290 6.6564 0.00000 291 6.8422 0.00000 292 6.8427 0.00000 293 6.9670 0.00000 294 7.0830 0.00000 295 7.1003 0.00000 296 7.1077 0.00000 297 7.1435 0.00000 298 7.2418 0.00000 299 7.2741 0.00000 300 7.2976 0.00000 301 7.3806 0.00000 302 7.4124 0.00000 303 7.4201 0.00000 304 7.5531 0.00000 305 7.5873 0.00000 306 7.5887 0.00000 307 7.6574 0.00000 308 7.6661 0.00000 309 7.6724 0.00000 310 7.7091 0.00000 311 7.7625 0.00000 312 7.8228 0.00000 313 7.8273 0.00000 314 7.8534 0.00000 315 7.9062 0.00000 316 7.9443 0.00000 317 7.9568 0.00000 318 7.9667 0.00000 319 8.0229 0.00000 320 8.0538 0.00000 321 8.0988 0.00000 322 8.1629 0.00000 323 8.1959 0.00000 324 8.1999 0.00000 325 8.2287 0.00000 326 8.2663 0.00000 327 8.2785 0.00000 328 8.2955 0.00000 329 8.3477 0.00000 330 8.3672 0.00000 331 8.3991 0.00000 332 8.4116 0.00000 333 8.4172 0.00000 334 8.5049 0.00000 335 8.5327 0.00000 336 8.5660 0.00000 337 8.5887 0.00000 338 8.6080 0.00000 339 8.6281 0.00000 340 8.6824 0.00000 341 8.6948 0.00000 342 8.7449 0.00000 343 8.7903 0.00000 344 8.8324 0.00000 345 8.8390 0.00000 346 8.8612 0.00000 347 8.9026 0.00000 348 8.9152 0.00000 349 8.9505 0.00000 350 8.9822 0.00000 351 8.9883 0.00000 352 9.0212 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2731 2.00000 2 -28.2731 2.00000 3 -27.9261 2.00000 4 -27.9261 2.00000 5 -27.8213 2.00000 6 -27.8212 2.00000 7 -27.8152 2.00000 8 -27.8151 2.00000 9 -23.5634 2.00000 10 -23.5575 2.00000 11 -23.5025 2.00000 12 -23.4963 2.00000 13 -23.2975 2.00000 14 -23.2901 2.00000 15 -23.2348 2.00000 16 -23.2320 2.00000 17 -20.0904 2.00000 18 -20.0659 2.00000 19 -20.0233 2.00000 20 -19.9711 2.00000 21 -19.9381 2.00000 22 -19.9331 2.00000 23 -19.9292 2.00000 24 -19.9269 2.00000 25 -19.8537 2.00000 26 -19.8448 2.00000 27 -19.8422 2.00000 28 -19.8415 2.00000 29 -19.7409 2.00000 30 -19.7382 2.00000 31 -19.7230 2.00000 32 -19.7154 2.00000 33 -19.6954 2.00000 34 -19.6926 2.00000 35 -19.6880 2.00000 36 -19.6653 2.00000 37 -19.4183 2.00000 38 -19.3814 2.00000 39 -19.3796 2.00000 40 -19.3684 2.00000 41 -19.3402 2.00000 42 -19.3241 2.00000 43 -19.3187 2.00000 44 -19.3182 2.00000 45 -19.2960 2.00000 46 -19.2868 2.00000 47 -19.2475 2.00000 48 -19.2152 2.00000 49 -19.2031 2.00000 50 -19.1803 2.00000 51 -19.1381 2.00000 52 -19.1282 2.00000 53 -19.1241 2.00000 54 -19.1023 2.00000 55 -19.0655 2.00000 56 -19.0615 2.00000 57 -19.0540 2.00000 58 -19.0343 2.00000 59 -18.9926 2.00000 60 -18.9703 2.00000 61 -18.9346 2.00000 62 -18.9104 2.00000 63 -13.5449 2.00000 64 -13.5440 2.00000 65 -13.0083 2.00000 66 -13.0034 2.00000 67 -12.9606 2.00000 68 -12.9584 2.00000 69 -12.8667 2.00000 70 -12.8616 2.00000 71 -11.7764 2.00000 72 -11.7762 2.00000 73 -11.7728 2.00000 74 -11.7700 2.00000 75 -11.7478 2.00000 76 -11.7475 2.00000 77 -11.4581 2.00000 78 -11.4553 2.00000 79 -11.4291 2.00000 80 -11.4264 2.00000 81 -11.4178 2.00000 82 -11.4170 2.00000 83 -11.3966 2.00000 84 -11.3885 2.00000 85 -11.3642 2.00000 86 -11.3609 2.00000 87 -11.3355 2.00000 88 -11.3308 2.00000 89 -11.3082 2.00000 90 -11.3063 2.00000 91 -11.3054 2.00000 92 -11.3042 2.00000 93 -11.2931 2.00000 94 -11.2909 2.00000 95 -9.5714 2.00000 96 -9.3850 2.00000 97 -9.3666 2.00000 98 -9.3081 2.00000 99 -9.2019 2.00000 100 -9.1339 2.00000 101 -9.1099 2.00000 102 -8.9313 2.00000 103 -8.0803 2.00000 104 -8.0697 2.00000 105 -7.9914 2.00000 106 -7.8871 2.00000 107 -7.8538 2.00000 108 -7.8025 2.00000 109 -7.8002 2.00000 110 -7.7949 2.00000 111 -7.7559 2.00000 112 -7.7031 2.00000 113 -7.6844 2.00000 114 -7.6592 2.00000 115 -7.6195 2.00000 116 -7.5943 2.00000 117 -7.5343 2.00000 118 -7.5268 2.00000 119 -7.5031 2.00000 120 -7.4777 2.00000 121 -7.4548 2.00000 122 -7.3819 2.00000 123 -7.3345 2.00000 124 -7.2841 2.00000 125 -7.2205 2.00000 126 -7.1159 2.00000 127 -7.0512 2.00000 128 -7.0274 2.00000 129 -6.9077 2.00000 130 -6.9029 2.00000 131 -6.8454 2.00000 132 -6.7751 2.00000 133 -6.7650 2.00000 134 -6.7610 2.00000 135 -6.6974 2.00000 136 -6.6623 2.00000 137 -6.5190 2.00000 138 -6.5077 2.00000 139 -6.4921 2.00000 140 -6.4846 2.00000 141 -6.4455 2.00000 142 -6.3411 2.00000 143 -6.3394 2.00000 144 -6.2994 2.00000 145 -6.1353 2.00000 146 -6.0936 2.00000 147 -5.9067 2.00000 148 -5.9067 2.00000 149 -5.5265 2.00000 150 -5.4191 2.00000 151 -5.3648 2.00000 152 -5.3192 2.00000 153 -5.1342 2.00000 154 -5.1058 2.00000 155 -5.0797 2.00000 156 -5.0288 2.00000 157 -4.9722 2.00000 158 -4.8343 2.00000 159 -4.7123 2.00000 160 -4.6997 2.00000 161 -4.6866 2.00000 162 -4.6820 2.00000 163 -4.6281 2.00000 164 -4.5668 2.00000 165 -4.4786 2.00000 166 -4.4630 2.00000 167 -4.4197 2.00000 168 -4.3913 2.00000 169 -3.9397 2.00000 170 -3.9290 2.00000 171 -3.8867 2.00000 172 -3.7779 2.00000 173 -3.7427 2.00000 174 -3.7125 2.00000 175 -3.6270 2.00000 176 -3.5852 2.00000 177 -3.5301 2.00000 178 -3.5243 2.00000 179 -3.5088 2.00000 180 -3.5082 2.00000 181 -3.4542 2.00000 182 -3.4204 2.00000 183 -3.3978 2.00000 184 -3.3543 2.00000 185 -3.3187 2.00000 186 -3.3164 2.00000 187 -3.3116 2.00000 188 -3.2830 2.00000 189 -3.2637 2.00000 190 -3.2400 2.00000 191 -3.2360 2.00000 192 -3.2015 2.00000 193 -3.1714 2.00000 194 -3.1141 2.00000 195 -3.1140 2.00000 196 -3.0973 2.00000 197 -3.0337 2.00000 198 -2.9926 2.00000 199 -2.9767 2.00000 200 -2.9413 2.00000 201 -2.8878 2.00000 202 -2.8832 2.00000 203 -2.8387 2.00000 204 -2.8145 2.00000 205 -2.7853 2.00000 206 -2.7420 2.00000 207 -2.7244 2.00000 208 -2.7101 2.00000 209 -2.6060 2.00000 210 -2.5245 2.00000 211 -2.4579 2.00000 212 -2.4248 2.00000 213 -2.4144 2.00000 214 -2.3859 2.00000 215 -2.3534 2.00000 216 -2.3422 2.00000 217 -2.3198 2.00000 218 -2.2048 2.00000 219 -2.1654 2.00000 220 -2.1390 2.00000 221 -2.1161 2.00000 222 -2.1114 2.00000 223 -2.0659 2.00000 224 -2.0004 2.00000 225 -1.9645 2.00000 226 -1.9617 2.00000 227 -1.9604 2.00000 228 -1.9575 2.00000 229 -1.6966 2.00000 230 -1.6881 2.00000 231 -1.6794 2.00000 232 -1.6701 2.00000 233 -1.6502 2.00000 234 -1.6423 2.00000 235 -1.5876 2.00000 236 -1.5672 2.00000 237 -1.4785 2.00000 238 -1.4473 2.00000 239 -1.4275 2.00000 240 -1.4034 2.00000 241 -1.3560 2.00000 242 -1.3439 2.00000 243 -1.3384 2.00000 244 -1.3254 2.00000 245 -1.3094 2.00000 246 -1.3057 2.00000 247 -1.2356 2.00000 248 -1.2294 2.00000 249 -1.1864 2.00000 250 -1.1778 2.00000 251 -1.1580 2.00000 252 -1.1555 2.00000 253 -1.1312 2.00000 254 -1.1259 2.00000 255 -1.1009 2.00000 256 -1.0777 2.00000 257 -1.0771 2.00000 258 -1.0748 2.00000 259 -1.0700 2.00000 260 -1.0518 2.00000 261 -1.0498 2.00000 262 -1.0201 2.00000 263 -1.0164 2.00000 264 -0.9882 2.00000 265 -0.9825 2.00000 266 -0.9708 2.00000 267 -0.9527 2.00000 268 -0.9412 2.00000 269 -0.9159 2.00000 270 -0.9141 2.00000 271 -0.8892 2.00000 272 -0.8787 2.00000 273 -0.8391 2.00000 274 -0.8351 2.00000 275 -0.8151 2.00000 276 -0.7469 2.00000 277 -0.7185 2.00000 278 -0.6901 2.00000 279 -0.5188 2.00000 280 -0.5169 2.00000 281 5.2537 0.00000 282 5.4725 0.00000 283 5.6935 0.00000 284 5.7335 0.00000 285 5.7978 0.00000 286 5.9290 0.00000 287 6.1491 0.00000 288 6.4319 0.00000 289 6.7468 0.00000 290 6.7622 0.00000 291 6.8855 0.00000 292 7.0068 0.00000 293 7.0243 0.00000 294 7.0992 0.00000 295 7.1252 0.00000 296 7.1363 0.00000 297 7.1581 0.00000 298 7.2195 0.00000 299 7.2486 0.00000 300 7.3436 0.00000 301 7.3843 0.00000 302 7.4822 0.00000 303 7.5220 0.00000 304 7.5339 0.00000 305 7.5604 0.00000 306 7.6110 0.00000 307 7.6423 0.00000 308 7.6701 0.00000 309 7.6737 0.00000 310 7.7746 0.00000 311 7.7905 0.00000 312 7.7954 0.00000 313 7.7984 0.00000 314 7.8711 0.00000 315 7.8891 0.00000 316 7.9151 0.00000 317 7.9679 0.00000 318 8.0006 0.00000 319 8.0077 0.00000 320 8.0297 0.00000 321 8.0544 0.00000 322 8.1015 0.00000 323 8.1247 0.00000 324 8.1641 0.00000 325 8.2144 0.00000 326 8.2206 0.00000 327 8.2411 0.00000 328 8.2990 0.00000 329 8.3427 0.00000 330 8.3666 0.00000 331 8.3954 0.00000 332 8.4312 0.00000 333 8.4584 0.00000 334 8.5082 0.00000 335 8.5312 0.00000 336 8.5417 0.00000 337 8.5864 0.00000 338 8.5890 0.00000 339 8.6420 0.00000 340 8.6522 0.00000 341 8.6918 0.00000 342 8.6949 0.00000 343 8.7232 0.00000 344 8.8195 0.00000 345 8.8235 0.00000 346 8.9192 0.00000 347 8.9325 0.00000 348 8.9405 0.00000 349 8.9940 0.00000 350 9.0159 0.00000 351 9.0372 0.00000 352 9.0554 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.707 0.085 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.085 -2.117 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.802 -0.000 -0.000 -16.554 -0.000 -0.000 -0.000 -0.001 -0.000 -16.804 0.000 -0.000 -16.556 0.000 -0.001 -0.001 -0.000 0.000 -16.803 -0.000 0.000 -16.555 -0.000 -0.000 -16.554 -0.000 -0.000 -16.302 -0.000 -0.000 -0.000 -0.001 -0.000 -16.556 0.000 -0.000 -16.304 0.000 -0.001 -0.001 -0.000 0.000 -16.555 -0.000 0.000 -16.303 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.025 0.000 0.010 0.025 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.063 0.017 0.000 -0.056 -0.003 0.000 0.000 -0.000 -0.001 0.001 0.000 0.000 3.202 0.000 0.000 -1.199 0.000 0.000 0.031 0.005 0.000 0.000 0.000 -0.010 0.063 0.000 3.047 -0.038 0.000 -1.073 0.039 0.000 0.000 0.028 -0.013 -0.005 -0.025 0.017 0.000 -0.038 3.189 0.000 0.039 -1.199 0.000 0.000 -0.018 -0.011 -0.007 0.000 0.000 -1.199 0.000 0.000 1.209 0.000 0.000 -0.024 -0.004 0.000 0.000 0.000 0.010 -0.056 0.000 -1.073 0.039 0.000 1.111 -0.040 0.000 0.000 -0.023 0.013 0.004 0.025 -0.003 0.000 0.039 -1.199 0.000 -0.040 1.220 0.000 0.000 0.014 0.010 0.008 0.000 0.000 0.031 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.004 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.028 -0.018 0.000 -0.023 0.014 0.000 0.000 0.006 0.001 -0.002 -0.000 -0.001 0.000 -0.013 -0.011 0.000 0.013 0.010 0.000 0.000 0.001 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.007 0.000 0.004 0.008 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908190 Edisp (eV): -12.29254 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.83255 1126.83255 1126.83255 Ewald -5175.06607 -8216.35511 -7107.75993 0.00001 -0.00013 380.70878 Hartree 6034.08015 3994.46678 4426.67709 0.00000 0.00000 269.41979 E(xc) -2508.52849 -2513.32465 -2509.41529 0.00003 0.00000 1.11409 Local -9115.39634 -4254.74064 -5571.06890 0.00025 0.00002 -634.90924 n-local -683.56585 -693.36716 -682.66318 0.00258 -0.00301 -2.44405 augment 156.96691 170.74120 155.40764 -0.00025 -0.00004 -0.22883 Kinetic 10178.30120 10400.96780 10175.73983 0.06564 -0.00033 -14.16897 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97969 -14.96088 -13.74419 0.00000 -0.00000 0.44820 ------------------------------------------------------------------------------------- Total -0.35563 0.25987 0.00563 0.00000 0.00000 -0.06023 in kB -0.37183 0.27171 0.00588 0.00000 0.00000 -0.06297 external pressure = -0.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.38 direct lattice vectors reciprocal lattice vectors 19.936842245 0.000000000 -0.244118341 0.050218475 -0.062396069 0.004906661 9.968421123 8.013325390 -0.122059170 0.000000000 0.124792137 0.000000000 -0.938294160 0.000000000 9.603211723 0.001276578 0.000000000 0.104256559 length of vectors 19.938336753 12.790531730 9.648941462 0.080244874 0.124792137 0.104264374 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.198E-05 0.545E+02 0.125E+03 -.101E-04 -.548E+02 0.568E+00 0.000E+00 0.294E+00 -.552E-02 0.334E-06 0.684E-03 0.125E+03 -.198E-05 -.545E+02 -.125E+03 0.101E-04 0.548E+02 -.568E+00 0.000E+00 -.294E+00 0.552E-02 -.334E-06 -.684E-03 -.142E+03 -.327E-05 0.647E+02 0.142E+03 0.194E-04 -.648E+02 0.492E+00 0.000E+00 0.941E-01 0.434E-02 -.359E-06 0.995E-03 0.142E+03 0.327E-05 -.647E+02 -.142E+03 -.194E-04 0.648E+02 -.492E+00 0.000E+00 -.941E-01 -.434E-02 0.359E-06 -.995E-03 -.357E+02 -.734E+02 -.633E+02 0.351E+02 0.728E+02 0.638E+02 0.524E+00 0.520E+00 -.389E+00 -.214E-02 0.248E-02 -.362E-02 0.357E+02 -.734E+02 0.633E+02 -.351E+02 0.728E+02 -.638E+02 -.524E+00 0.520E+00 0.389E+00 0.214E-02 0.248E-02 0.362E-02 0.357E+02 0.734E+02 0.633E+02 -.351E+02 -.728E+02 -.638E+02 -.524E+00 -.520E+00 0.389E+00 0.214E-02 -.248E-02 0.362E-02 -.357E+02 0.734E+02 -.633E+02 0.351E+02 -.728E+02 0.638E+02 0.524E+00 -.520E+00 -.389E+00 -.214E-02 -.248E-02 -.362E-02 -.757E-12 -.792E-14 -.221E-11 0.888E-14 0.706E-14 -.294E-13 0.414E-24 0.000E+00 -.662E-23 0.947E-12 0.319E-12 -.105E-11 -.192E-13 0.128E-13 0.482E-14 0.119E-13 0.357E-14 -.598E-14 0.331E-23 0.000E+00 0.331E-23 -.124E-11 -.198E-11 0.816E-12 -.317E-14 -.328E-13 -.864E-14 -.849E-14 -.268E-13 0.615E-14 -.103E-23 0.000E+00 -.331E-23 -.247E-12 0.672E-12 0.822E-12 0.919E-12 0.316E-11 0.228E-11 0.184E-13 -.322E-14 0.133E-13 0.620E-24 0.000E+00 0.000E+00 -.148E-11 -.848E-12 -.122E-11 -.334E+00 -.277E-01 0.753E+00 0.329E+00 0.185E+00 -.104E+01 -.168E-02 -.139E+00 0.287E+00 0.590E-04 0.121E-02 0.633E-03 0.334E+00 -.277E-01 -.753E+00 -.329E+00 0.185E+00 0.104E+01 0.168E-02 -.139E+00 -.287E+00 -.591E-04 0.121E-02 -.633E-03 0.334E+00 0.277E-01 -.753E+00 -.329E+00 -.185E+00 0.104E+01 0.168E-02 0.139E+00 -.287E+00 -.590E-04 -.121E-02 -.633E-03 -.334E+00 0.277E-01 0.753E+00 0.329E+00 -.185E+00 -.104E+01 -.168E-02 0.139E+00 0.287E+00 0.591E-04 -.121E-02 0.633E-03 -.524E+02 0.588E+01 -.733E+01 0.515E+02 -.782E+01 0.776E+01 0.975E+00 0.195E+01 -.438E+00 -.213E-02 0.169E-02 -.238E-04 0.524E+02 0.588E+01 0.733E+01 -.515E+02 -.782E+01 -.776E+01 -.975E+00 0.195E+01 0.438E+00 0.213E-02 0.169E-02 0.237E-04 0.524E+02 -.588E+01 0.733E+01 -.515E+02 0.782E+01 -.776E+01 -.975E+00 -.195E+01 0.438E+00 0.213E-02 -.169E-02 0.238E-04 -.524E+02 -.588E+01 -.733E+01 0.515E+02 0.782E+01 0.776E+01 0.975E+00 -.195E+01 -.438E+00 -.213E-02 -.169E-02 -.237E-04 0.543E+02 -.637E+01 0.111E+02 -.569E+02 0.804E+01 -.112E+02 0.254E+01 -.170E+01 0.850E-01 0.104E-02 0.342E-02 -.148E-02 -.543E+02 -.637E+01 -.111E+02 0.569E+02 0.804E+01 0.112E+02 -.254E+01 -.170E+01 -.850E-01 -.104E-02 0.342E-02 0.148E-02 -.543E+02 0.637E+01 -.111E+02 0.569E+02 -.804E+01 0.112E+02 -.254E+01 0.170E+01 -.850E-01 -.104E-02 -.342E-02 0.148E-02 0.543E+02 0.637E+01 0.111E+02 -.569E+02 -.804E+01 -.112E+02 0.254E+01 0.170E+01 0.850E-01 0.104E-02 -.342E-02 -.148E-02 0.718E+01 -.568E-06 -.535E+02 -.752E+01 0.108E-04 0.537E+02 0.328E+00 -.271E-19 -.235E+00 0.115E-02 -.284E-06 0.230E-02 -.718E+01 0.568E-06 0.535E+02 0.752E+01 -.108E-04 -.537E+02 -.328E+00 0.271E-19 0.235E+00 -.115E-02 0.284E-06 -.230E-02 0.356E+02 -.574E-06 0.709E+02 -.362E+02 0.742E-05 -.713E+02 0.557E+00 0.000E+00 0.452E+00 0.247E-02 -.232E-06 -.989E-04 -.356E+02 0.574E-06 -.709E+02 0.362E+02 -.742E-05 0.713E+02 -.557E+00 0.000E+00 -.452E+00 -.247E-02 0.232E-06 0.989E-04 0.209E+02 -.816E+02 0.311E+02 -.212E+02 0.818E+02 -.316E+02 0.244E+00 -.137E+00 0.429E+00 -.366E-02 -.149E-03 0.214E-02 -.209E+02 -.816E+02 -.311E+02 0.212E+02 0.818E+02 0.316E+02 -.244E+00 -.137E+00 -.429E+00 0.366E-02 -.150E-03 -.214E-02 -.209E+02 0.816E+02 -.311E+02 0.212E+02 -.818E+02 0.316E+02 -.244E+00 0.137E+00 -.429E+00 0.366E-02 0.149E-03 -.214E-02 0.209E+02 0.816E+02 0.311E+02 -.212E+02 -.818E+02 -.316E+02 0.244E+00 0.137E+00 0.429E+00 -.366E-02 0.150E-03 0.214E-02 0.218E+02 -.230E+03 0.102E+03 -.316E+02 0.266E+03 -.122E+03 0.981E+01 -.353E+02 0.204E+02 0.374E-03 -.206E-02 0.291E-02 -.218E+02 -.230E+03 -.102E+03 0.316E+02 0.266E+03 0.122E+03 -.981E+01 -.353E+02 -.204E+02 -.375E-03 -.206E-02 -.291E-02 -.218E+02 0.230E+03 -.102E+03 0.316E+02 -.266E+03 0.122E+03 -.981E+01 0.353E+02 -.204E+02 -.374E-03 0.206E-02 -.291E-02 0.218E+02 0.230E+03 0.102E+03 -.316E+02 -.266E+03 -.122E+03 0.981E+01 0.353E+02 0.204E+02 0.375E-03 0.206E-02 0.291E-02 0.117E+02 0.235E+03 0.111E+03 -.201E+02 -.271E+03 -.134E+03 0.840E+01 0.360E+02 0.224E+02 -.380E-02 0.174E-02 -.189E-02 -.117E+02 0.235E+03 -.111E+03 0.201E+02 -.271E+03 0.134E+03 -.840E+01 0.360E+02 -.224E+02 0.380E-02 0.174E-02 0.189E-02 -.117E+02 -.235E+03 -.111E+03 0.201E+02 0.271E+03 0.134E+03 -.840E+01 -.360E+02 -.224E+02 0.380E-02 -.174E-02 0.189E-02 0.117E+02 -.235E+03 0.111E+03 -.201E+02 0.271E+03 -.134E+03 0.840E+01 -.360E+02 0.224E+02 -.380E-02 -.174E-02 -.189E-02 0.371E+02 0.175E+02 -.233E+03 -.514E+02 -.196E+02 0.274E+03 0.144E+02 0.212E+01 -.409E+02 -.495E-02 0.163E-02 0.383E-02 -.371E+02 0.175E+02 0.233E+03 0.514E+02 -.196E+02 -.274E+03 -.144E+02 0.212E+01 0.409E+02 0.495E-02 0.163E-02 -.383E-02 -.371E+02 -.175E+02 0.233E+03 0.514E+02 0.196E+02 -.274E+03 -.144E+02 -.212E+01 0.409E+02 0.495E-02 -.163E-02 -.383E-02 0.371E+02 -.175E+02 -.233E+03 -.514E+02 0.196E+02 0.274E+03 0.144E+02 -.212E+01 -.409E+02 -.495E-02 -.163E-02 0.383E-02 -.114E+02 -.203E+03 0.981E+02 0.311E+01 0.237E+03 -.114E+03 0.836E+01 -.341E+02 0.162E+02 -.271E-02 0.165E-02 -.183E-02 0.114E+02 -.203E+03 -.981E+02 -.311E+01 0.237E+03 0.114E+03 -.836E+01 -.341E+02 -.162E+02 0.271E-02 0.165E-02 0.183E-02 0.114E+02 0.203E+03 -.981E+02 -.311E+01 -.237E+03 0.114E+03 -.836E+01 0.341E+02 -.162E+02 0.271E-02 -.165E-02 0.183E-02 -.114E+02 0.203E+03 0.981E+02 0.311E+01 -.237E+03 -.114E+03 0.836E+01 0.341E+02 0.162E+02 -.271E-02 -.165E-02 -.183E-02 0.494E+01 0.193E+03 0.103E+03 -.152E+02 -.225E+03 -.119E+03 0.103E+02 0.319E+02 0.158E+02 0.179E-02 0.700E-02 0.124E-02 -.494E+01 0.193E+03 -.103E+03 0.152E+02 -.225E+03 0.119E+03 -.103E+02 0.319E+02 -.158E+02 -.179E-02 0.700E-02 -.124E-02 -.494E+01 -.193E+03 -.103E+03 0.152E+02 0.225E+03 0.119E+03 -.103E+02 -.319E+02 -.158E+02 -.179E-02 -.700E-02 -.124E-02 0.494E+01 -.193E+03 0.103E+03 -.152E+02 0.225E+03 -.119E+03 0.103E+02 -.319E+02 0.158E+02 0.179E-02 -.700E-02 0.124E-02 0.233E+02 -.180E+02 -.225E+03 -.360E+02 0.200E+02 0.264E+03 0.127E+02 -.194E+01 -.390E+02 0.348E-03 0.290E-02 -.251E-02 -.233E+02 -.180E+02 0.225E+03 0.360E+02 0.200E+02 -.264E+03 -.127E+02 -.194E+01 0.390E+02 -.348E-03 0.290E-02 0.251E-02 -.233E+02 0.180E+02 0.225E+03 0.360E+02 -.200E+02 -.264E+03 -.127E+02 0.194E+01 0.390E+02 -.348E-03 -.290E-02 0.251E-02 0.233E+02 0.180E+02 -.225E+03 -.360E+02 -.200E+02 0.264E+03 0.127E+02 0.194E+01 -.390E+02 0.348E-03 -.290E-02 -.251E-02 -.246E+03 -.463E+02 -.146E+02 0.286E+03 0.526E+02 0.189E+02 -.403E+02 -.630E+01 -.423E+01 0.399E-02 0.257E-02 -.598E-03 0.246E+03 -.463E+02 0.146E+02 -.286E+03 0.526E+02 -.189E+02 0.403E+02 -.630E+01 0.423E+01 -.399E-02 0.257E-02 0.598E-03 0.246E+03 0.463E+02 0.146E+02 -.286E+03 -.526E+02 -.189E+02 0.403E+02 0.630E+01 0.423E+01 -.399E-02 -.257E-02 0.598E-03 -.246E+03 0.463E+02 -.146E+02 0.286E+03 -.526E+02 0.189E+02 -.403E+02 0.630E+01 -.423E+01 0.399E-02 -.257E-02 -.598E-03 -.281E+03 0.178E+02 -.187E+01 0.328E+03 -.198E+02 0.293E+01 -.470E+02 0.200E+01 -.108E+01 -.128E-02 0.112E-02 -.885E-03 0.281E+03 0.178E+02 0.187E+01 -.328E+03 -.198E+02 -.293E+01 0.470E+02 0.200E+01 0.108E+01 0.128E-02 0.112E-02 0.886E-03 0.281E+03 -.178E+02 0.187E+01 -.328E+03 0.198E+02 -.293E+01 0.470E+02 -.200E+01 0.108E+01 0.128E-02 -.112E-02 0.885E-03 -.281E+03 -.178E+02 -.187E+01 0.328E+03 0.198E+02 0.293E+01 -.470E+02 -.200E+01 -.108E+01 -.128E-02 -.112E-02 -.886E-03 -.122E+02 0.603E-05 -.124E+03 -.348E+01 0.224E-05 0.922E+02 0.157E+02 0.000E+00 0.315E+02 0.627E-03 -.502E-07 0.108E-02 0.122E+02 -.603E-05 0.124E+03 0.348E+01 -.224E-05 -.922E+02 -.157E+02 0.000E+00 -.315E+02 -.627E-03 0.501E-07 -.108E-02 -.928E+00 0.382E-05 -.108E+03 -.269E+01 -.438E-06 0.755E+02 0.364E+01 -.271E-19 0.330E+02 -.469E-02 0.744E-07 -.374E-02 0.928E+00 -.382E-05 0.108E+03 0.269E+01 0.438E-06 -.755E+02 -.364E+01 0.271E-19 -.330E+02 0.469E-02 -.744E-07 0.374E-02 0.279E+02 0.527E+02 -.239E+01 -.324E+02 -.207E+02 -.758E+01 0.451E+01 -.320E+02 0.999E+01 0.300E-02 0.291E-02 -.376E-03 -.279E+02 0.527E+02 0.239E+01 0.324E+02 -.207E+02 0.758E+01 -.451E+01 -.320E+02 -.999E+01 -.300E-02 0.291E-02 0.376E-03 -.279E+02 -.527E+02 0.239E+01 0.324E+02 0.207E+02 0.758E+01 -.451E+01 0.320E+02 -.999E+01 -.300E-02 -.291E-02 0.376E-03 0.279E+02 -.527E+02 -.239E+01 -.324E+02 0.207E+02 -.758E+01 0.451E+01 0.320E+02 0.999E+01 0.300E-02 -.291E-02 -.376E-03 0.198E+02 -.108E+03 0.155E+03 -.550E+02 0.102E+03 -.173E+03 0.353E+02 0.641E+01 0.182E+02 0.904E-04 0.276E-02 0.294E-02 -.198E+02 -.108E+03 -.155E+03 0.550E+02 0.102E+03 0.173E+03 -.353E+02 0.641E+01 -.182E+02 -.907E-04 0.276E-02 -.294E-02 -.198E+02 0.108E+03 -.155E+03 0.550E+02 -.102E+03 0.173E+03 -.353E+02 -.641E+01 -.182E+02 -.904E-04 -.276E-02 -.294E-02 0.198E+02 0.108E+03 0.155E+03 -.550E+02 -.102E+03 -.173E+03 0.353E+02 -.641E+01 0.182E+02 0.907E-04 -.276E-02 0.294E-02 0.205E+02 0.955E+02 0.126E+03 -.564E+02 -.814E+02 -.130E+03 0.359E+02 -.141E+02 0.450E+01 -.251E-02 0.530E-02 -.440E-02 -.205E+02 0.955E+02 -.126E+03 0.564E+02 -.814E+02 0.130E+03 -.359E+02 -.141E+02 -.450E+01 0.251E-02 0.530E-02 0.440E-02 -.205E+02 -.955E+02 -.126E+03 0.564E+02 0.814E+02 0.130E+03 -.359E+02 0.141E+02 -.450E+01 0.251E-02 -.530E-02 0.440E-02 0.205E+02 -.955E+02 0.126E+03 -.564E+02 0.814E+02 -.130E+03 0.359E+02 0.141E+02 0.450E+01 -.251E-02 -.530E-02 -.440E-02 -.178E+02 0.334E+02 -.278E+02 0.396E+02 -.115E+02 0.409E+02 -.217E+02 -.220E+02 -.131E+02 -.767E-03 0.787E-03 0.104E-02 0.178E+02 0.334E+02 0.278E+02 -.396E+02 -.115E+02 -.409E+02 0.217E+02 -.220E+02 0.131E+02 0.767E-03 0.787E-03 -.104E-02 0.178E+02 -.334E+02 0.278E+02 -.396E+02 0.115E+02 -.409E+02 0.217E+02 0.220E+02 0.131E+02 0.767E-03 -.787E-03 -.104E-02 -.178E+02 -.334E+02 -.278E+02 0.396E+02 0.115E+02 0.409E+02 -.217E+02 0.220E+02 -.131E+02 -.767E-03 -.787E-03 0.104E-02 0.344E+02 0.450E-05 -.536E+02 -.626E+02 -.103E-05 0.306E+02 0.282E+02 0.000E+00 0.229E+02 -.169E-02 0.218E-06 -.172E-02 -.344E+02 -.450E-05 0.536E+02 0.626E+02 0.103E-05 -.306E+02 -.282E+02 0.000E+00 -.229E+02 0.169E-02 -.218E-06 0.172E-02 -.746E+02 0.419E-06 -.330E+02 0.825E+02 0.115E-06 0.342E+02 -.792E+01 0.000E+00 -.105E+01 0.199E-03 -.225E-07 0.288E-03 0.746E+02 -.419E-06 0.330E+02 -.825E+02 -.115E-06 -.342E+02 0.792E+01 0.000E+00 0.105E+01 -.199E-03 0.224E-07 -.288E-03 0.271E+02 0.300E-06 -.961E+02 -.307E+02 0.436E-06 0.104E+03 0.359E+01 0.000E+00 -.768E+01 0.253E-03 -.647E-08 0.782E-04 -.271E+02 -.300E-06 0.961E+02 0.307E+02 -.436E-06 -.104E+03 -.359E+01 0.000E+00 0.768E+01 -.253E-03 0.647E-08 -.782E-04 -.528E+02 0.227E-06 -.395E+02 0.594E+02 0.462E-07 0.424E+02 -.669E+01 -.424E-21 -.290E+01 -.394E-03 0.198E-07 -.243E-03 0.528E+02 -.227E-06 0.395E+02 -.594E+02 -.462E-07 -.424E+02 0.669E+01 0.424E-21 0.290E+01 0.394E-03 -.198E-07 0.243E-03 0.488E+02 -.826E-07 -.890E+02 -.540E+02 0.148E-06 0.957E+02 0.526E+01 0.000E+00 -.659E+01 0.592E-04 0.204E-08 -.506E-03 -.488E+02 0.826E-07 0.890E+02 0.540E+02 -.148E-06 -.957E+02 -.526E+01 0.000E+00 0.659E+01 -.592E-04 -.204E-08 0.506E-03 -.350E+02 0.280E+02 -.494E+02 0.394E+02 -.299E+02 0.546E+02 -.432E+01 0.196E+01 -.523E+01 0.413E-03 0.246E-03 -.201E-03 0.350E+02 0.280E+02 0.494E+02 -.394E+02 -.299E+02 -.546E+02 0.432E+01 0.196E+01 0.523E+01 -.413E-03 0.246E-03 0.201E-03 0.350E+02 -.280E+02 0.494E+02 -.394E+02 0.299E+02 -.546E+02 0.432E+01 -.196E+01 0.523E+01 -.413E-03 -.246E-03 0.201E-03 -.350E+02 -.280E+02 -.494E+02 0.394E+02 0.299E+02 0.546E+02 -.432E+01 -.196E+01 -.523E+01 0.413E-03 -.246E-03 -.201E-03 0.423E+02 0.647E+02 0.197E+02 -.465E+02 -.707E+02 -.216E+02 0.424E+01 0.606E+01 0.193E+01 0.161E-03 0.314E-03 -.215E-03 -.423E+02 0.647E+02 -.197E+02 0.465E+02 -.707E+02 0.216E+02 -.424E+01 0.606E+01 -.193E+01 -.161E-03 0.314E-03 0.215E-03 -.423E+02 -.647E+02 -.197E+02 0.465E+02 0.707E+02 0.216E+02 -.424E+01 -.606E+01 -.193E+01 -.161E-03 -.314E-03 0.215E-03 0.423E+02 -.647E+02 0.197E+02 -.465E+02 0.707E+02 -.216E+02 0.424E+01 -.606E+01 0.193E+01 0.161E-03 -.314E-03 -.215E-03 -.629E+02 -.184E+02 0.469E+02 0.699E+02 0.181E+02 -.505E+02 -.698E+01 0.393E+00 0.361E+01 -.250E-03 0.333E-03 0.180E-03 0.629E+02 -.184E+02 -.469E+02 -.699E+02 0.181E+02 0.505E+02 0.698E+01 0.393E+00 -.361E+01 0.250E-03 0.333E-03 -.180E-03 0.629E+02 0.184E+02 -.469E+02 -.699E+02 -.181E+02 0.505E+02 0.698E+01 -.393E+00 -.361E+01 0.250E-03 -.333E-03 -.180E-03 -.629E+02 0.184E+02 0.469E+02 0.699E+02 -.181E+02 -.505E+02 -.698E+01 -.393E+00 0.361E+01 -.250E-03 -.333E-03 0.180E-03 -.194E+02 -.455E+02 -.244E+02 0.207E+02 0.490E+02 0.313E+02 -.131E+01 -.353E+01 -.691E+01 -.367E-03 0.330E-03 0.250E-03 0.194E+02 -.455E+02 0.244E+02 -.207E+02 0.490E+02 -.313E+02 0.131E+01 -.353E+01 0.691E+01 0.367E-03 0.330E-03 -.250E-03 0.194E+02 0.455E+02 0.244E+02 -.207E+02 -.490E+02 -.313E+02 0.131E+01 0.353E+01 0.691E+01 0.367E-03 -.330E-03 -.250E-03 -.194E+02 0.455E+02 -.244E+02 0.207E+02 -.490E+02 0.313E+02 -.131E+01 0.353E+01 -.691E+01 -.367E-03 -.330E-03 0.250E-03 -.533E+02 0.293E+02 0.655E+02 0.590E+02 -.303E+02 -.716E+02 -.569E+01 0.941E+00 0.605E+01 -.183E-03 0.800E-03 -.911E-04 0.533E+02 0.293E+02 -.655E+02 -.590E+02 -.303E+02 0.716E+02 0.569E+01 0.941E+00 -.605E+01 0.183E-03 0.800E-03 0.911E-04 0.533E+02 -.293E+02 -.655E+02 -.590E+02 0.303E+02 0.716E+02 0.569E+01 -.941E+00 -.605E+01 0.183E-03 -.800E-03 0.911E-04 -.533E+02 -.293E+02 0.655E+02 0.590E+02 0.303E+02 -.716E+02 -.569E+01 -.941E+00 0.605E+01 -.183E-03 -.800E-03 -.911E-04 -.279E+02 0.487E+02 -.228E+02 0.303E+02 -.525E+02 0.292E+02 -.238E+01 0.386E+01 -.643E+01 -.757E-04 0.620E-03 -.386E-03 0.279E+02 0.487E+02 0.228E+02 -.303E+02 -.525E+02 -.292E+02 0.238E+01 0.386E+01 0.643E+01 0.756E-04 0.620E-03 0.386E-03 0.279E+02 -.487E+02 0.228E+02 -.303E+02 0.525E+02 -.292E+02 0.238E+01 -.386E+01 0.643E+01 0.757E-04 -.620E-03 0.386E-03 -.279E+02 -.487E+02 -.228E+02 0.303E+02 0.525E+02 0.292E+02 -.238E+01 -.386E+01 -.643E+01 -.756E-04 -.620E-03 -.386E-03 -.273E+01 0.803E+02 -.237E+01 0.343E+01 -.881E+02 0.171E+01 -.728E+00 0.770E+01 0.652E+00 0.158E-03 0.391E-03 0.218E-03 0.273E+01 0.803E+02 0.237E+01 -.343E+01 -.881E+02 -.171E+01 0.728E+00 0.770E+01 -.652E+00 -.158E-03 0.391E-03 -.218E-03 0.273E+01 -.803E+02 0.237E+01 -.343E+01 0.881E+02 -.171E+01 0.728E+00 -.770E+01 -.652E+00 -.158E-03 -.391E-03 -.218E-03 -.273E+01 -.803E+02 -.237E+01 0.343E+01 0.881E+02 0.171E+01 -.728E+00 -.770E+01 0.652E+00 0.158E-03 -.391E-03 0.218E-03 0.468E+02 -.114E+02 0.216E+02 -.536E+02 0.132E+02 -.254E+02 0.681E+01 -.186E+01 0.381E+01 0.180E-04 0.326E-03 0.350E-03 -.468E+02 -.114E+02 -.216E+02 0.536E+02 0.132E+02 0.254E+02 -.681E+01 -.186E+01 -.381E+01 -.181E-04 0.326E-03 -.350E-03 -.468E+02 0.114E+02 -.216E+02 0.536E+02 -.132E+02 0.254E+02 -.681E+01 0.186E+01 -.381E+01 -.180E-04 -.326E-03 -.350E-03 0.468E+02 0.114E+02 0.216E+02 -.536E+02 -.132E+02 -.254E+02 0.681E+01 0.186E+01 0.381E+01 0.181E-04 -.326E-03 0.350E-03 -.596E+02 0.640E-06 0.151E+02 0.667E+02 -.125E-05 -.176E+02 -.711E+01 0.424E-21 0.245E+01 -.942E-03 0.392E-07 -.763E-04 0.596E+02 -.640E-06 -.151E+02 -.667E+02 0.125E-05 0.176E+02 0.711E+01 -.424E-21 -.245E+01 0.942E-03 -.392E-07 0.763E-04 0.135E+02 0.812E-07 -.803E+02 -.139E+02 -.949E-07 0.885E+02 0.441E+00 0.000E+00 -.816E+01 -.509E-03 0.379E-07 -.447E-03 -.135E+02 -.812E-07 0.803E+02 0.139E+02 0.949E-07 -.885E+02 -.441E+00 0.000E+00 0.816E+01 0.509E-03 -.379E-07 0.447E-03 ----------------------------------------------------------------------------------------------- 0.627E-10 -.286E-10 0.533E-09 0.361E-12 0.522E-13 -.355E-12 0.151E-13 0.204E-13 0.355E-14 -.155E-10 0.159E-10 -.197E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45907 0.00000 3.87241 -0.003327 -0.000000 -0.000834 5.53948 0.00000 5.48669 0.003327 -0.000000 0.000834 2.91377 0.00000 8.86451 0.004914 -0.000000 0.011835 16.08478 0.00000 0.49459 -0.004914 -0.000000 -0.011835 23.04108 4.92325 7.78754 0.006675 0.001350 -0.004622 15.89431 4.92325 1.32744 -0.006675 0.001350 0.004622 5.92589 3.09007 1.44950 -0.006675 -0.001350 0.004622 13.07266 3.09007 7.90960 0.006675 -0.001350 -0.004622 9.49927 0.00000 4.67955 -0.000000 -0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.51506 4.00666 4.74058 -0.000000 -0.000000 -0.000000 14.48348 4.00666 4.61852 -0.000000 -0.000000 -0.000000 19.73894 4.01255 2.13355 -0.006064 0.000423 -0.002116 19.19645 4.01255 6.98143 0.006064 0.000423 0.002116 9.22803 4.00078 7.10349 0.006064 -0.000423 0.002116 9.77052 4.00078 2.25561 -0.006064 -0.000423 -0.002116 21.36895 5.26567 4.70113 0.012851 0.002924 0.005864 17.56644 5.26567 4.41385 -0.012851 0.002924 -0.005864 7.59802 2.74765 4.53590 -0.012851 -0.002924 -0.005864 11.40053 2.74765 4.82319 0.012851 -0.002924 0.005864 17.06927 2.75447 9.27586 -0.044825 -0.031203 0.028459 21.86612 2.75447 -0.16089 0.044825 -0.031203 -0.028459 11.89770 5.25885 -0.03883 0.044825 0.031203 -0.028459 7.10085 5.25885 9.39792 -0.044825 0.031203 0.028459 3.93926 0.00000 2.53435 -0.010136 -0.000000 0.005729 15.05929 0.00000 6.82474 0.010136 -0.000000 -0.005729 2.22957 0.00000 5.75006 0.007072 -0.000000 0.010051 16.76898 0.00000 3.60903 -0.007072 -0.000000 -0.010051 23.48071 6.21824 1.00077 -0.006198 -0.001230 0.006485 15.45468 6.21824 8.11421 0.006198 -0.001230 -0.006485 5.48626 1.79509 8.23626 0.006198 0.001230 -0.006485 13.51229 1.79509 1.12283 -0.006198 0.001230 0.006485 20.47110 3.86429 8.56650 -0.019607 0.021847 -0.012213 18.46429 3.86429 0.54848 0.019607 0.021847 0.012213 8.49587 4.14903 0.67054 0.019607 -0.021847 0.012213 10.50268 4.14903 8.68856 -0.019607 -0.021847 -0.012213 20.96829 4.16257 3.80072 -0.002413 0.003708 0.012094 17.96710 4.16257 5.31425 0.002413 0.003708 -0.012094 7.99867 3.85076 5.43631 0.002413 -0.003708 -0.012094 10.99987 3.85076 3.92278 -0.002413 -0.003708 0.012094 20.78207 5.07430 6.04258 0.009447 -0.001071 -0.018842 18.15332 5.07430 3.07240 -0.009447 -0.001071 0.018842 8.18490 2.93902 3.19446 -0.009447 0.001071 0.018842 10.81365 2.93902 6.16464 0.009447 0.001071 -0.018842 20.92642 6.58173 4.11595 0.000227 -0.008458 0.002321 18.00897 6.58173 4.99902 -0.000227 -0.008458 -0.002321 8.04055 1.43159 5.12108 -0.000227 0.008458 -0.002321 10.95800 1.43159 4.23801 0.000227 0.008458 0.002321 20.40399 1.45318 8.86820 -0.009139 -0.012168 0.001802 18.53140 1.45318 0.24677 0.009139 -0.012168 -0.001802 8.56298 6.56015 0.36883 0.009139 0.012168 -0.001802 10.43557 6.56015 8.99026 -0.009139 0.012168 0.001802 21.33059 2.96056 1.21399 -0.021074 0.005139 0.043378 17.60481 2.96056 7.90098 0.021074 0.005139 -0.043378 7.63638 5.05276 8.02304 0.021074 -0.005139 -0.043378 11.36216 5.05276 1.33605 -0.021074 -0.005139 0.043378 22.85646 5.33669 4.81091 -0.026671 0.003529 0.001692 16.07893 5.33669 4.30406 0.026671 0.003529 -0.001692 6.11051 2.67663 4.42612 0.026671 -0.003529 -0.001692 12.88804 2.67663 4.93297 -0.026671 -0.003529 0.001692 3.39907 2.68861 0.10171 -0.008832 -0.001493 0.004983 15.59948 2.68861 9.25738 0.008832 -0.001493 -0.004983 25.56790 5.32472 9.13532 0.008832 0.001493 -0.004983 13.36749 5.32472 -0.02035 -0.008832 0.001493 0.004983 0.78779 0.00000 1.92249 -0.018639 -0.000000 0.012928 18.21076 0.00000 7.43660 0.018639 -0.000000 -0.012928 10.02014 0.00000 6.64327 0.014317 -0.000000 0.035094 8.97841 0.00000 2.71582 -0.014317 -0.000000 -0.035094 3.64818 2.72322 6.11077 -0.000569 -0.010693 0.001677 15.35036 2.72322 3.24832 0.000569 -0.010693 -0.001677 25.31879 5.29010 3.12626 0.000569 0.010693 -0.001677 13.61660 5.29010 5.98871 -0.000569 0.010693 0.001677 20.47117 5.83592 1.46870 -0.010535 -0.012020 -0.004152 18.46422 5.83592 7.64627 0.010535 -0.012020 0.004152 8.49580 2.17740 7.76833 0.010535 0.012020 0.004152 10.50275 2.17740 1.59076 -0.010535 0.012020 -0.004152 19.82944 2.17059 6.23987 0.039429 -0.037763 0.003770 19.10595 2.17059 2.87510 -0.039429 -0.037763 -0.003770 9.13753 5.84273 2.99716 -0.039429 0.037763 -0.003770 9.86102 5.84273 6.36193 0.039429 0.037763 0.003770 3.61636 3.00301 3.18754 0.026565 0.004748 0.021013 15.38218 3.00301 6.17156 -0.026565 0.004748 -0.021013 25.35061 5.01032 6.04950 -0.026565 -0.004748 -0.021013 13.58478 5.01032 3.06548 0.026565 -0.004748 0.021013 12.27714 0.00000 7.94691 -0.026439 -0.000000 -0.019760 6.72141 0.00000 1.41218 0.026439 -0.000000 0.019760 1.76109 0.00000 2.06660 -0.004859 -0.000000 0.015659 17.23745 0.00000 7.29249 0.004859 -0.000000 -0.015659 0.38720 0.00000 2.80803 -0.013725 -0.000000 -0.014854 18.61135 0.00000 6.55107 0.013725 -0.000000 0.014854 10.93290 0.00000 7.05474 -0.032991 -0.000000 -0.031912 8.06565 0.00000 2.30436 0.032991 -0.000000 0.031912 9.41742 0.00000 7.40577 0.012553 -0.000000 -0.013086 9.58113 0.00000 1.95332 -0.012553 -0.000000 0.013086 4.25888 2.42157 6.85062 0.002893 0.007701 0.009216 14.73966 2.42157 2.50847 -0.002893 0.007701 -0.009216 24.70808 5.59175 2.38641 -0.002893 -0.007701 -0.009216 14.22731 5.59175 6.72856 0.002893 -0.007701 0.009216 3.11193 1.92399 5.86981 0.006302 0.014569 0.010984 15.88661 1.92399 3.48928 -0.006302 0.014569 -0.010984 25.85504 6.08934 3.36722 -0.006302 -0.014569 -0.010984 13.08035 6.08934 5.74775 0.006302 -0.014569 0.010984 21.35919 5.78924 1.03725 0.011117 0.003459 -0.002922 17.57620 5.78924 8.07773 -0.011117 0.003459 0.002922 7.60778 2.22408 8.19979 -0.011117 -0.003459 0.002922 11.39077 2.22408 1.15930 0.011117 -0.003459 -0.002922 20.65827 6.27524 2.33373 -0.000660 0.010173 0.015320 18.27712 6.27524 6.78124 0.000660 0.010173 -0.015320 8.30870 1.73809 6.90330 0.000660 -0.010173 -0.015320 10.68985 1.73809 2.45579 -0.000660 -0.010173 0.015320 20.50971 2.05758 5.54985 -0.015051 0.023859 0.015050 18.42568 2.05758 3.56512 0.015051 0.023859 -0.015050 8.45725 5.95574 3.68718 0.015051 -0.023859 -0.015050 10.54129 5.95574 5.67191 -0.015051 -0.023859 0.015050 20.15155 1.68255 7.03806 0.005209 0.036829 -0.035236 18.78384 1.68255 2.07692 -0.005209 0.036829 0.035236 8.81542 6.33078 2.19898 -0.005209 -0.036829 0.035236 10.18313 6.33078 7.16012 0.005209 -0.036829 -0.035236 3.70016 2.02171 3.09877 0.001893 -0.013694 -0.002343 15.29839 2.02171 6.26032 -0.001893 -0.013694 0.002343 25.26681 5.99162 6.13826 -0.001893 0.013694 0.002343 13.66858 5.99162 2.97671 0.001893 0.013694 -0.002343 22.71386 3.21833 2.47327 -0.023611 0.002803 -0.010275 16.22153 3.21833 6.64170 0.023611 0.002803 0.010275 6.25311 4.79500 6.76376 0.023611 -0.002803 0.010275 12.74544 4.79500 2.59533 -0.023611 -0.002803 -0.010275 13.22394 0.00000 7.65180 0.022604 -0.000000 -0.007330 5.77461 0.00000 1.70729 -0.022604 -0.000000 0.007330 12.25079 0.00000 8.92689 0.016609 -0.000000 0.014017 6.74776 0.00000 0.43221 -0.016609 -0.000000 -0.014017 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8289562229 eV energy without entropy= -689.8289562229 energy(sigma->0) = -689.82895622 d Force = 0.5830965E-03[-0.824E-03, 0.199E-02] d Energy = 0.6085355E-03-0.254E-04 d Force =-0.8580919E+00[-0.864E+00,-0.852E+00] d Ewald =-0.6137304E+00-0.244E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.000609 1 .order -0.000622 -0.002038 0.000794 (g-gl).g = 0.204E-02 g.g = 0.204E-02 gl.gl = 0.000E+00 g(Force) = 0.199E-02 g(Stress)= 0.478E-04 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.71951 (harmonic = 0.71951) maximal distance =0.00095229 next E = -689.829081 (d E = -0.00073) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.5257811E-03 (-0.2205372E-02) number of electron 560.0000005 magnetization augmentation part 35.0882587 magnetization free energy = -0.677536945048E+03 energy without entropy= -0.677536945048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2976530E-04 (-0.5631997E-04) number of electron 560.0000005 magnetization augmentation part 35.0877578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0044 1.0044 free energy = -0.677536974813E+03 energy without entropy= -0.677536974813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7707975E-05 (-0.3668481E-05) number of electron 560.0000005 magnetization augmentation part 35.0877578 magnetization free energy = -0.677536967105E+03 energy without entropy= -0.677536967105E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5580 2 -35.5580 3 -35.1938 4 -35.1938 5 -35.0934 6 -35.0934 7 -35.0934 8 -35.0934 9 -39.1453 10 -39.2376 11 -39.0870 12 -39.0870 13 -39.0851 14 -39.0851 15 -39.0851 16 -39.0851 17 -95.1498 18 -95.1498 19 -95.1498 20 -95.1498 21 -94.8893 22 -94.8893 23 -94.8893 24 -94.8893 25 -93.8956 26 -93.8956 27 -93.4010 28 -93.4010 29 -93.2562 30 -93.2562 31 -93.2562 32 -93.2562 33 -74.4545 34 -74.4545 35 -74.4545 36 -74.4545 37 -74.6415 38 -74.6415 39 -74.6415 40 -74.6415 41 -74.6386 42 -74.6386 43 -74.6386 44 -74.6386 45 -74.8266 46 -74.8266 47 -74.8266 48 -74.8266 49 -74.6416 50 -74.6416 51 -74.6416 52 -74.6416 53 -74.5441 54 -74.5441 55 -74.5441 56 -74.5441 57 -74.7201 58 -74.7201 59 -74.7201 60 -74.7201 61 -74.2103 62 -74.2103 63 -74.2103 64 -74.2103 65 -75.2361 66 -75.2361 67 -74.8834 68 -74.8834 69 -75.1343 70 -75.1343 71 -75.1343 72 -75.1343 73 -74.9002 74 -74.9002 75 -74.9002 76 -74.9002 77 -75.3048 78 -75.3048 79 -75.3048 80 -75.3048 81 -75.1720 82 -75.1720 83 -75.1720 84 -75.1720 85 -75.0779 86 -75.0779 87 -38.7494 88 -38.7494 89 -39.1300 90 -39.1300 91 -38.0147 92 -38.0147 93 -38.9665 94 -38.9665 95 -38.2873 96 -38.2873 97 -38.2873 98 -38.2873 99 -38.6032 100 -38.6032 101 -38.6032 102 -38.6032 103 -38.3054 104 -38.3054 105 -38.3054 106 -38.3054 107 -38.5361 108 -38.5361 109 -38.5361 110 -38.5361 111 -39.0622 112 -39.0621 113 -39.0622 114 -39.0621 115 -38.7334 116 -38.7334 117 -38.7334 118 -38.7334 119 -38.6648 120 -38.6648 121 -38.6648 122 -38.6648 123 -38.5285 124 -38.5285 125 -38.5285 126 -38.5285 127 -38.5904 128 -38.5904 129 -38.7491 130 -38.7491 E-fermi : -0.2663 XC(G=0): -8.5163 alpha+bet : -7.6881 Fermi energy: -0.2663372980 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2736 2.00000 2 -28.2736 2.00000 3 -27.9261 2.00000 4 -27.9261 2.00000 5 -27.8213 2.00000 6 -27.8213 2.00000 7 -27.8152 2.00000 8 -27.8151 2.00000 9 -23.5668 2.00000 10 -23.5580 2.00000 11 -23.5029 2.00000 12 -23.4999 2.00000 13 -23.2941 2.00000 14 -23.2883 2.00000 15 -23.2333 2.00000 16 -23.2288 2.00000 17 -20.0903 2.00000 18 -20.0688 2.00000 19 -20.0082 2.00000 20 -19.9943 2.00000 21 -19.9495 2.00000 22 -19.9295 2.00000 23 -19.9262 2.00000 24 -19.9213 2.00000 25 -19.8578 2.00000 26 -19.8466 2.00000 27 -19.8417 2.00000 28 -19.8371 2.00000 29 -19.7426 2.00000 30 -19.7394 2.00000 31 -19.7125 2.00000 32 -19.7103 2.00000 33 -19.7005 2.00000 34 -19.6890 2.00000 35 -19.6818 2.00000 36 -19.6806 2.00000 37 -19.4281 2.00000 38 -19.3784 2.00000 39 -19.3780 2.00000 40 -19.3671 2.00000 41 -19.3314 2.00000 42 -19.3311 2.00000 43 -19.3219 2.00000 44 -19.3160 2.00000 45 -19.2979 2.00000 46 -19.2942 2.00000 47 -19.2377 2.00000 48 -19.2308 2.00000 49 -19.2121 2.00000 50 -19.1692 2.00000 51 -19.1376 2.00000 52 -19.1209 2.00000 53 -19.1177 2.00000 54 -19.1010 2.00000 55 -19.0596 2.00000 56 -19.0571 2.00000 57 -19.0524 2.00000 58 -19.0353 2.00000 59 -18.9952 2.00000 60 -18.9733 2.00000 61 -18.9365 2.00000 62 -18.9117 2.00000 63 -13.5433 2.00000 64 -13.5419 2.00000 65 -13.0077 2.00000 66 -13.0014 2.00000 67 -12.9673 2.00000 68 -12.9642 2.00000 69 -12.8661 2.00000 70 -12.8628 2.00000 71 -11.7760 2.00000 72 -11.7760 2.00000 73 -11.7725 2.00000 74 -11.7709 2.00000 75 -11.7461 2.00000 76 -11.7460 2.00000 77 -11.4578 2.00000 78 -11.4547 2.00000 79 -11.4288 2.00000 80 -11.4252 2.00000 81 -11.4175 2.00000 82 -11.4175 2.00000 83 -11.3948 2.00000 84 -11.3886 2.00000 85 -11.3646 2.00000 86 -11.3602 2.00000 87 -11.3348 2.00000 88 -11.3313 2.00000 89 -11.3088 2.00000 90 -11.3057 2.00000 91 -11.3047 2.00000 92 -11.3045 2.00000 93 -11.2927 2.00000 94 -11.2914 2.00000 95 -9.6190 2.00000 96 -9.4517 2.00000 97 -9.4150 2.00000 98 -9.2828 2.00000 99 -9.2474 2.00000 100 -9.0437 2.00000 101 -9.0344 2.00000 102 -8.8816 2.00000 103 -8.1286 2.00000 104 -8.0118 2.00000 105 -7.8996 2.00000 106 -7.8746 2.00000 107 -7.8607 2.00000 108 -7.8429 2.00000 109 -7.8046 2.00000 110 -7.7979 2.00000 111 -7.7625 2.00000 112 -7.6879 2.00000 113 -7.6705 2.00000 114 -7.6556 2.00000 115 -7.6242 2.00000 116 -7.5952 2.00000 117 -7.5802 2.00000 118 -7.5554 2.00000 119 -7.5104 2.00000 120 -7.5062 2.00000 121 -7.4394 2.00000 122 -7.3622 2.00000 123 -7.3515 2.00000 124 -7.2313 2.00000 125 -7.1574 2.00000 126 -7.1504 2.00000 127 -7.1225 2.00000 128 -7.0566 2.00000 129 -6.9444 2.00000 130 -6.9069 2.00000 131 -6.8079 2.00000 132 -6.8000 2.00000 133 -6.7567 2.00000 134 -6.7499 2.00000 135 -6.7008 2.00000 136 -6.6564 2.00000 137 -6.5716 2.00000 138 -6.5439 2.00000 139 -6.5349 2.00000 140 -6.4230 2.00000 141 -6.4130 2.00000 142 -6.3997 2.00000 143 -6.2734 2.00000 144 -6.2661 2.00000 145 -6.1202 2.00000 146 -6.1169 2.00000 147 -5.9276 2.00000 148 -5.8883 2.00000 149 -5.5241 2.00000 150 -5.4880 2.00000 151 -5.3440 2.00000 152 -5.3217 2.00000 153 -5.1224 2.00000 154 -5.0927 2.00000 155 -5.0725 2.00000 156 -5.0152 2.00000 157 -5.0027 2.00000 158 -4.8438 2.00000 159 -4.7504 2.00000 160 -4.7255 2.00000 161 -4.7078 2.00000 162 -4.6104 2.00000 163 -4.5958 2.00000 164 -4.5511 2.00000 165 -4.5104 2.00000 166 -4.4815 2.00000 167 -4.3286 2.00000 168 -4.3136 2.00000 169 -3.9478 2.00000 170 -3.8704 2.00000 171 -3.8442 2.00000 172 -3.7977 2.00000 173 -3.7754 2.00000 174 -3.7553 2.00000 175 -3.6707 2.00000 176 -3.6426 2.00000 177 -3.6253 2.00000 178 -3.6086 2.00000 179 -3.5636 2.00000 180 -3.5162 2.00000 181 -3.4344 2.00000 182 -3.4326 2.00000 183 -3.4298 2.00000 184 -3.3983 2.00000 185 -3.3562 2.00000 186 -3.3445 2.00000 187 -3.3115 2.00000 188 -3.2908 2.00000 189 -3.2878 2.00000 190 -3.2618 2.00000 191 -3.1952 2.00000 192 -3.1596 2.00000 193 -3.1343 2.00000 194 -3.1122 2.00000 195 -3.0828 2.00000 196 -3.0084 2.00000 197 -3.0053 2.00000 198 -2.9866 2.00000 199 -2.9742 2.00000 200 -2.9201 2.00000 201 -2.9071 2.00000 202 -2.8252 2.00000 203 -2.7788 2.00000 204 -2.7659 2.00000 205 -2.7581 2.00000 206 -2.7307 2.00000 207 -2.7077 2.00000 208 -2.6891 2.00000 209 -2.5796 2.00000 210 -2.5629 2.00000 211 -2.4630 2.00000 212 -2.4350 2.00000 213 -2.4221 2.00000 214 -2.4198 2.00000 215 -2.3477 2.00000 216 -2.3205 2.00000 217 -2.3127 2.00000 218 -2.2678 2.00000 219 -2.2320 2.00000 220 -2.1759 2.00000 221 -2.1128 2.00000 222 -2.1074 2.00000 223 -2.0916 2.00000 224 -1.9729 2.00000 225 -1.9677 2.00000 226 -1.9561 2.00000 227 -1.9458 2.00000 228 -1.9259 2.00000 229 -1.7178 2.00000 230 -1.7141 2.00000 231 -1.7068 2.00000 232 -1.6877 2.00000 233 -1.6531 2.00000 234 -1.6493 2.00000 235 -1.5790 2.00000 236 -1.5492 2.00000 237 -1.4559 2.00000 238 -1.4428 2.00000 239 -1.4322 2.00000 240 -1.3712 2.00000 241 -1.3457 2.00000 242 -1.3365 2.00000 243 -1.3296 2.00000 244 -1.3258 2.00000 245 -1.3135 2.00000 246 -1.2606 2.00000 247 -1.2502 2.00000 248 -1.2395 2.00000 249 -1.2308 2.00000 250 -1.1920 2.00000 251 -1.1695 2.00000 252 -1.1512 2.00000 253 -1.1376 2.00000 254 -1.1119 2.00000 255 -1.1044 2.00000 256 -1.0978 2.00000 257 -1.0745 2.00000 258 -1.0730 2.00000 259 -1.0611 2.00000 260 -1.0546 2.00000 261 -1.0247 2.00000 262 -1.0160 2.00000 263 -1.0115 2.00000 264 -1.0021 2.00000 265 -1.0020 2.00000 266 -0.9909 2.00000 267 -0.9388 2.00000 268 -0.9226 2.00000 269 -0.9026 2.00000 270 -0.8908 2.00000 271 -0.8478 2.00000 272 -0.8421 2.00000 273 -0.8381 2.00000 274 -0.8303 2.00000 275 -0.7520 2.00000 276 -0.7426 2.00000 277 -0.7281 2.00000 278 -0.7167 2.00000 279 -0.5213 2.00000 280 -0.5124 2.00000 281 4.4264 0.00000 282 5.5602 0.00000 283 5.7377 0.00000 284 6.0732 0.00000 285 6.1749 0.00000 286 6.3263 0.00000 287 6.3943 0.00000 288 6.4366 0.00000 289 6.5806 0.00000 290 6.6826 0.00000 291 6.7807 0.00000 292 6.8796 0.00000 293 6.9425 0.00000 294 6.9757 0.00000 295 7.1092 0.00000 296 7.1171 0.00000 297 7.1215 0.00000 298 7.2197 0.00000 299 7.3202 0.00000 300 7.4221 0.00000 301 7.4516 0.00000 302 7.4823 0.00000 303 7.5353 0.00000 304 7.5532 0.00000 305 7.5541 0.00000 306 7.5640 0.00000 307 7.5857 0.00000 308 7.6977 0.00000 309 7.7037 0.00000 310 7.7475 0.00000 311 7.7891 0.00000 312 7.7932 0.00000 313 7.8293 0.00000 314 7.9132 0.00000 315 7.9169 0.00000 316 7.9267 0.00000 317 7.9574 0.00000 318 7.9613 0.00000 319 7.9878 0.00000 320 8.0179 0.00000 321 8.0398 0.00000 322 8.0573 0.00000 323 8.1084 0.00000 324 8.1657 0.00000 325 8.2242 0.00000 326 8.2304 0.00000 327 8.2367 0.00000 328 8.2817 0.00000 329 8.3426 0.00000 330 8.3755 0.00000 331 8.4144 0.00000 332 8.4525 0.00000 333 8.4700 0.00000 334 8.4842 0.00000 335 8.4929 0.00000 336 8.5221 0.00000 337 8.5616 0.00000 338 8.5739 0.00000 339 8.6574 0.00000 340 8.6789 0.00000 341 8.6900 0.00000 342 8.7128 0.00000 343 8.7315 0.00000 344 8.7543 0.00000 345 8.7704 0.00000 346 8.8273 0.00000 347 8.8466 0.00000 348 8.8835 0.00000 349 8.9039 0.00000 350 8.9923 0.00000 351 9.0261 0.00000 352 9.0570 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2736 2.00000 2 -28.2736 2.00000 3 -27.9261 2.00000 4 -27.9261 2.00000 5 -27.8213 2.00000 6 -27.8213 2.00000 7 -27.8152 2.00000 8 -27.8152 2.00000 9 -23.5661 2.00000 10 -23.5588 2.00000 11 -23.5037 2.00000 12 -23.4990 2.00000 13 -23.2945 2.00000 14 -23.2879 2.00000 15 -23.2329 2.00000 16 -23.2292 2.00000 17 -20.0902 2.00000 18 -20.0683 2.00000 19 -20.0085 2.00000 20 -19.9957 2.00000 21 -19.9445 2.00000 22 -19.9342 2.00000 23 -19.9271 2.00000 24 -19.9186 2.00000 25 -19.8592 2.00000 26 -19.8474 2.00000 27 -19.8400 2.00000 28 -19.8385 2.00000 29 -19.7412 2.00000 30 -19.7406 2.00000 31 -19.7161 2.00000 32 -19.7072 2.00000 33 -19.6977 2.00000 34 -19.6898 2.00000 35 -19.6856 2.00000 36 -19.6780 2.00000 37 -19.4261 2.00000 38 -19.3808 2.00000 39 -19.3781 2.00000 40 -19.3684 2.00000 41 -19.3356 2.00000 42 -19.3273 2.00000 43 -19.3195 2.00000 44 -19.3186 2.00000 45 -19.2979 2.00000 46 -19.2916 2.00000 47 -19.2441 2.00000 48 -19.2276 2.00000 49 -19.2042 2.00000 50 -19.1750 2.00000 51 -19.1363 2.00000 52 -19.1211 2.00000 53 -19.1172 2.00000 54 -19.1020 2.00000 55 -19.0594 2.00000 56 -19.0573 2.00000 57 -19.0528 2.00000 58 -19.0347 2.00000 59 -18.9952 2.00000 60 -18.9732 2.00000 61 -18.9365 2.00000 62 -18.9118 2.00000 63 -13.5426 2.00000 64 -13.5425 2.00000 65 -13.0050 2.00000 66 -13.0044 2.00000 67 -12.9659 2.00000 68 -12.9655 2.00000 69 -12.8645 2.00000 70 -12.8641 2.00000 71 -11.7763 2.00000 72 -11.7759 2.00000 73 -11.7720 2.00000 74 -11.7714 2.00000 75 -11.7461 2.00000 76 -11.7460 2.00000 77 -11.4564 2.00000 78 -11.4562 2.00000 79 -11.4281 2.00000 80 -11.4278 2.00000 81 -11.4166 2.00000 82 -11.4162 2.00000 83 -11.3920 2.00000 84 -11.3920 2.00000 85 -11.3622 2.00000 86 -11.3622 2.00000 87 -11.3330 2.00000 88 -11.3329 2.00000 89 -11.3077 2.00000 90 -11.3073 2.00000 91 -11.3047 2.00000 92 -11.3045 2.00000 93 -11.2920 2.00000 94 -11.2920 2.00000 95 -9.6056 2.00000 96 -9.4886 2.00000 97 -9.3983 2.00000 98 -9.2868 2.00000 99 -9.2123 2.00000 100 -9.0982 2.00000 101 -8.9980 2.00000 102 -8.8896 2.00000 103 -8.1209 2.00000 104 -8.0133 2.00000 105 -7.9421 2.00000 106 -7.8612 2.00000 107 -7.8415 2.00000 108 -7.8359 2.00000 109 -7.8031 2.00000 110 -7.8017 2.00000 111 -7.7394 2.00000 112 -7.7349 2.00000 113 -7.6338 2.00000 114 -7.6283 2.00000 115 -7.6242 2.00000 116 -7.6077 2.00000 117 -7.5804 2.00000 118 -7.5732 2.00000 119 -7.5122 2.00000 120 -7.5032 2.00000 121 -7.4280 2.00000 122 -7.3776 2.00000 123 -7.3071 2.00000 124 -7.2437 2.00000 125 -7.2021 2.00000 126 -7.1518 2.00000 127 -7.1258 2.00000 128 -7.1108 2.00000 129 -6.8902 2.00000 130 -6.8758 2.00000 131 -6.8418 2.00000 132 -6.7997 2.00000 133 -6.7486 2.00000 134 -6.7068 2.00000 135 -6.7043 2.00000 136 -6.6550 2.00000 137 -6.6042 2.00000 138 -6.5685 2.00000 139 -6.5136 2.00000 140 -6.4281 2.00000 141 -6.4083 2.00000 142 -6.4025 2.00000 143 -6.2698 2.00000 144 -6.2676 2.00000 145 -6.1267 2.00000 146 -6.1084 2.00000 147 -5.9196 2.00000 148 -5.8968 2.00000 149 -5.5121 2.00000 150 -5.4965 2.00000 151 -5.3626 2.00000 152 -5.3182 2.00000 153 -5.1116 2.00000 154 -5.0909 2.00000 155 -5.0730 2.00000 156 -5.0330 2.00000 157 -4.9289 2.00000 158 -4.8990 2.00000 159 -4.7496 2.00000 160 -4.7461 2.00000 161 -4.6445 2.00000 162 -4.6234 2.00000 163 -4.5908 2.00000 164 -4.5721 2.00000 165 -4.5086 2.00000 166 -4.4990 2.00000 167 -4.3356 2.00000 168 -4.3107 2.00000 169 -3.9583 2.00000 170 -3.8853 2.00000 171 -3.8238 2.00000 172 -3.7962 2.00000 173 -3.7730 2.00000 174 -3.7440 2.00000 175 -3.6927 2.00000 176 -3.6710 2.00000 177 -3.6050 2.00000 178 -3.5968 2.00000 179 -3.5628 2.00000 180 -3.5410 2.00000 181 -3.4400 2.00000 182 -3.4307 2.00000 183 -3.4059 2.00000 184 -3.3878 2.00000 185 -3.3420 2.00000 186 -3.3398 2.00000 187 -3.3210 2.00000 188 -3.3115 2.00000 189 -3.2716 2.00000 190 -3.2629 2.00000 191 -3.2071 2.00000 192 -3.1321 2.00000 193 -3.1294 2.00000 194 -3.0977 2.00000 195 -3.0776 2.00000 196 -3.0529 2.00000 197 -3.0428 2.00000 198 -3.0038 2.00000 199 -2.9528 2.00000 200 -2.9002 2.00000 201 -2.8626 2.00000 202 -2.8510 2.00000 203 -2.7651 2.00000 204 -2.7650 2.00000 205 -2.7443 2.00000 206 -2.7362 2.00000 207 -2.7082 2.00000 208 -2.6937 2.00000 209 -2.5888 2.00000 210 -2.5564 2.00000 211 -2.4569 2.00000 212 -2.4536 2.00000 213 -2.4030 2.00000 214 -2.3970 2.00000 215 -2.3574 2.00000 216 -2.3228 2.00000 217 -2.3137 2.00000 218 -2.2957 2.00000 219 -2.2503 2.00000 220 -2.1471 2.00000 221 -2.1295 2.00000 222 -2.0961 2.00000 223 -2.0798 2.00000 224 -1.9769 2.00000 225 -1.9735 2.00000 226 -1.9582 2.00000 227 -1.9483 2.00000 228 -1.9345 2.00000 229 -1.7179 2.00000 230 -1.7149 2.00000 231 -1.6931 2.00000 232 -1.6783 2.00000 233 -1.6698 2.00000 234 -1.6209 2.00000 235 -1.5694 2.00000 236 -1.5693 2.00000 237 -1.4655 2.00000 238 -1.4517 2.00000 239 -1.4211 2.00000 240 -1.3686 2.00000 241 -1.3649 2.00000 242 -1.3384 2.00000 243 -1.3161 2.00000 244 -1.3114 2.00000 245 -1.3024 2.00000 246 -1.2832 2.00000 247 -1.2560 2.00000 248 -1.2443 2.00000 249 -1.2211 2.00000 250 -1.1907 2.00000 251 -1.1754 2.00000 252 -1.1557 2.00000 253 -1.1409 2.00000 254 -1.1335 2.00000 255 -1.1060 2.00000 256 -1.0987 2.00000 257 -1.0793 2.00000 258 -1.0679 2.00000 259 -1.0623 2.00000 260 -1.0347 2.00000 261 -1.0333 2.00000 262 -1.0092 2.00000 263 -0.9988 2.00000 264 -0.9958 2.00000 265 -0.9770 2.00000 266 -0.9605 2.00000 267 -0.9512 2.00000 268 -0.9429 2.00000 269 -0.9116 2.00000 270 -0.9032 2.00000 271 -0.8766 2.00000 272 -0.8445 2.00000 273 -0.8400 2.00000 274 -0.8242 2.00000 275 -0.7681 2.00000 276 -0.7318 2.00000 277 -0.7229 2.00000 278 -0.6921 2.00000 279 -0.5300 2.00000 280 -0.5197 2.00000 281 4.7764 0.00000 282 4.9390 0.00000 283 5.8541 0.00000 284 5.9286 0.00000 285 6.2271 0.00000 286 6.3845 0.00000 287 6.4130 0.00000 288 6.4752 0.00000 289 6.6418 0.00000 290 6.7437 0.00000 291 6.8962 0.00000 292 6.9613 0.00000 293 7.0246 0.00000 294 7.0369 0.00000 295 7.0371 0.00000 296 7.1551 0.00000 297 7.1807 0.00000 298 7.2940 0.00000 299 7.3033 0.00000 300 7.3198 0.00000 301 7.3904 0.00000 302 7.3919 0.00000 303 7.4964 0.00000 304 7.5433 0.00000 305 7.5697 0.00000 306 7.6197 0.00000 307 7.6435 0.00000 308 7.6499 0.00000 309 7.6717 0.00000 310 7.7202 0.00000 311 7.7379 0.00000 312 7.7754 0.00000 313 7.8045 0.00000 314 7.8269 0.00000 315 7.8647 0.00000 316 7.9103 0.00000 317 7.9272 0.00000 318 7.9764 0.00000 319 7.9930 0.00000 320 8.0268 0.00000 321 8.0528 0.00000 322 8.1167 0.00000 323 8.1213 0.00000 324 8.1619 0.00000 325 8.2270 0.00000 326 8.2352 0.00000 327 8.2651 0.00000 328 8.2661 0.00000 329 8.3296 0.00000 330 8.3376 0.00000 331 8.3521 0.00000 332 8.3904 0.00000 333 8.4351 0.00000 334 8.4661 0.00000 335 8.5326 0.00000 336 8.5532 0.00000 337 8.5536 0.00000 338 8.5953 0.00000 339 8.6484 0.00000 340 8.6919 0.00000 341 8.7109 0.00000 342 8.7239 0.00000 343 8.7442 0.00000 344 8.7584 0.00000 345 8.7604 0.00000 346 8.8211 0.00000 347 8.8782 0.00000 348 8.9201 0.00000 349 8.9306 0.00000 350 8.9601 0.00000 351 8.9936 0.00000 352 9.0221 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2736 2.00000 2 -28.2736 2.00000 3 -27.9261 2.00000 4 -27.9261 2.00000 5 -27.8213 2.00000 6 -27.8213 2.00000 7 -27.8152 2.00000 8 -27.8151 2.00000 9 -23.5654 2.00000 10 -23.5595 2.00000 11 -23.5045 2.00000 12 -23.4983 2.00000 13 -23.2949 2.00000 14 -23.2875 2.00000 15 -23.2324 2.00000 16 -23.2296 2.00000 17 -20.0905 2.00000 18 -20.0686 2.00000 19 -20.0081 2.00000 20 -19.9939 2.00000 21 -19.9376 2.00000 22 -19.9346 2.00000 23 -19.9338 2.00000 24 -19.9207 2.00000 25 -19.8613 2.00000 26 -19.8427 2.00000 27 -19.8420 2.00000 28 -19.8389 2.00000 29 -19.7420 2.00000 30 -19.7394 2.00000 31 -19.7181 2.00000 32 -19.7022 2.00000 33 -19.6977 2.00000 34 -19.6938 2.00000 35 -19.6860 2.00000 36 -19.6762 2.00000 37 -19.4242 2.00000 38 -19.3823 2.00000 39 -19.3786 2.00000 40 -19.3694 2.00000 41 -19.3402 2.00000 42 -19.3242 2.00000 43 -19.3193 2.00000 44 -19.3176 2.00000 45 -19.2982 2.00000 46 -19.2898 2.00000 47 -19.2497 2.00000 48 -19.2199 2.00000 49 -19.1998 2.00000 50 -19.1815 2.00000 51 -19.1376 2.00000 52 -19.1216 2.00000 53 -19.1160 2.00000 54 -19.1015 2.00000 55 -19.0592 2.00000 56 -19.0575 2.00000 57 -19.0534 2.00000 58 -19.0339 2.00000 59 -18.9952 2.00000 60 -18.9730 2.00000 61 -18.9365 2.00000 62 -18.9120 2.00000 63 -13.5432 2.00000 64 -13.5419 2.00000 65 -13.0077 2.00000 66 -13.0017 2.00000 67 -12.9670 2.00000 68 -12.9643 2.00000 69 -12.8663 2.00000 70 -12.8623 2.00000 71 -11.7765 2.00000 72 -11.7757 2.00000 73 -11.7719 2.00000 74 -11.7715 2.00000 75 -11.7462 2.00000 76 -11.7459 2.00000 77 -11.4576 2.00000 78 -11.4548 2.00000 79 -11.4284 2.00000 80 -11.4259 2.00000 81 -11.4182 2.00000 82 -11.4170 2.00000 83 -11.3952 2.00000 84 -11.3881 2.00000 85 -11.3643 2.00000 86 -11.3611 2.00000 87 -11.3350 2.00000 88 -11.3310 2.00000 89 -11.3092 2.00000 90 -11.3052 2.00000 91 -11.3051 2.00000 92 -11.3043 2.00000 93 -11.2928 2.00000 94 -11.2914 2.00000 95 -9.6194 2.00000 96 -9.4454 2.00000 97 -9.4057 2.00000 98 -9.2627 2.00000 99 -9.2590 2.00000 100 -9.0772 2.00000 101 -9.0651 2.00000 102 -8.8378 2.00000 103 -8.1222 2.00000 104 -8.0196 2.00000 105 -7.9163 2.00000 106 -7.8897 2.00000 107 -7.8515 2.00000 108 -7.8343 2.00000 109 -7.8174 2.00000 110 -7.7973 2.00000 111 -7.7580 2.00000 112 -7.6687 2.00000 113 -7.6535 2.00000 114 -7.6473 2.00000 115 -7.6140 2.00000 116 -7.6034 2.00000 117 -7.5741 2.00000 118 -7.5633 2.00000 119 -7.5104 2.00000 120 -7.4869 2.00000 121 -7.4248 2.00000 122 -7.4041 2.00000 123 -7.3570 2.00000 124 -7.2482 2.00000 125 -7.1574 2.00000 126 -7.1474 2.00000 127 -7.1283 2.00000 128 -7.0590 2.00000 129 -6.9803 2.00000 130 -6.9164 2.00000 131 -6.7738 2.00000 132 -6.7684 2.00000 133 -6.7588 2.00000 134 -6.7177 2.00000 135 -6.6768 2.00000 136 -6.6742 2.00000 137 -6.6088 2.00000 138 -6.5853 2.00000 139 -6.5158 2.00000 140 -6.4182 2.00000 141 -6.4095 2.00000 142 -6.3954 2.00000 143 -6.2778 2.00000 144 -6.2624 2.00000 145 -6.1361 2.00000 146 -6.0968 2.00000 147 -5.9117 2.00000 148 -5.9056 2.00000 149 -5.5445 2.00000 150 -5.4463 2.00000 151 -5.3827 2.00000 152 -5.3148 2.00000 153 -5.1196 2.00000 154 -5.1115 2.00000 155 -5.0438 2.00000 156 -5.0266 2.00000 157 -4.9545 2.00000 158 -4.8535 2.00000 159 -4.7857 2.00000 160 -4.7438 2.00000 161 -4.6620 2.00000 162 -4.6087 2.00000 163 -4.5913 2.00000 164 -4.5439 2.00000 165 -4.5221 2.00000 166 -4.5074 2.00000 167 -4.3401 2.00000 168 -4.3086 2.00000 169 -3.9743 2.00000 170 -3.8639 2.00000 171 -3.8445 2.00000 172 -3.7981 2.00000 173 -3.7649 2.00000 174 -3.7591 2.00000 175 -3.6592 2.00000 176 -3.6449 2.00000 177 -3.6395 2.00000 178 -3.5787 2.00000 179 -3.5685 2.00000 180 -3.5498 2.00000 181 -3.4683 2.00000 182 -3.4195 2.00000 183 -3.4095 2.00000 184 -3.3891 2.00000 185 -3.3544 2.00000 186 -3.3333 2.00000 187 -3.3166 2.00000 188 -3.2954 2.00000 189 -3.2750 2.00000 190 -3.2529 2.00000 191 -3.2038 2.00000 192 -3.1684 2.00000 193 -3.1339 2.00000 194 -3.1019 2.00000 195 -3.0587 2.00000 196 -3.0388 2.00000 197 -3.0291 2.00000 198 -2.9821 2.00000 199 -2.9612 2.00000 200 -2.8986 2.00000 201 -2.8735 2.00000 202 -2.8229 2.00000 203 -2.7692 2.00000 204 -2.7655 2.00000 205 -2.7625 2.00000 206 -2.7296 2.00000 207 -2.7285 2.00000 208 -2.6793 2.00000 209 -2.6005 2.00000 210 -2.5483 2.00000 211 -2.4828 2.00000 212 -2.4370 2.00000 213 -2.3909 2.00000 214 -2.3884 2.00000 215 -2.3835 2.00000 216 -2.3186 2.00000 217 -2.3174 2.00000 218 -2.2556 2.00000 219 -2.2213 2.00000 220 -2.1922 2.00000 221 -2.1060 2.00000 222 -2.0999 2.00000 223 -2.0973 2.00000 224 -1.9832 2.00000 225 -1.9822 2.00000 226 -1.9704 2.00000 227 -1.9520 2.00000 228 -1.9273 2.00000 229 -1.7147 2.00000 230 -1.7079 2.00000 231 -1.6933 2.00000 232 -1.6797 2.00000 233 -1.6738 2.00000 234 -1.6204 2.00000 235 -1.5711 2.00000 236 -1.5627 2.00000 237 -1.4528 2.00000 238 -1.4473 2.00000 239 -1.4424 2.00000 240 -1.3889 2.00000 241 -1.3713 2.00000 242 -1.3346 2.00000 243 -1.3224 2.00000 244 -1.3156 2.00000 245 -1.3039 2.00000 246 -1.2889 2.00000 247 -1.2405 2.00000 248 -1.2196 2.00000 249 -1.2101 2.00000 250 -1.1961 2.00000 251 -1.1854 2.00000 252 -1.1525 2.00000 253 -1.1441 2.00000 254 -1.1318 2.00000 255 -1.0933 2.00000 256 -1.0838 2.00000 257 -1.0788 2.00000 258 -1.0760 2.00000 259 -1.0719 2.00000 260 -1.0582 2.00000 261 -1.0329 2.00000 262 -1.0318 2.00000 263 -1.0059 2.00000 264 -0.9728 2.00000 265 -0.9654 2.00000 266 -0.9647 2.00000 267 -0.9563 2.00000 268 -0.9261 2.00000 269 -0.8992 2.00000 270 -0.8955 2.00000 271 -0.8781 2.00000 272 -0.8687 2.00000 273 -0.8395 2.00000 274 -0.8275 2.00000 275 -0.7654 2.00000 276 -0.7383 2.00000 277 -0.7203 2.00000 278 -0.6973 2.00000 279 -0.5269 2.00000 280 -0.5141 2.00000 281 4.9683 0.00000 282 5.1301 0.00000 283 5.2145 0.00000 284 5.7515 0.00000 285 6.3291 0.00000 286 6.3808 0.00000 287 6.5914 0.00000 288 6.6594 0.00000 289 6.7657 0.00000 290 6.8178 0.00000 291 6.8483 0.00000 292 6.9154 0.00000 293 7.0331 0.00000 294 7.1057 0.00000 295 7.1285 0.00000 296 7.1445 0.00000 297 7.1609 0.00000 298 7.1976 0.00000 299 7.2437 0.00000 300 7.2776 0.00000 301 7.3505 0.00000 302 7.4927 0.00000 303 7.5084 0.00000 304 7.5615 0.00000 305 7.5939 0.00000 306 7.6222 0.00000 307 7.6558 0.00000 308 7.6709 0.00000 309 7.6955 0.00000 310 7.6970 0.00000 311 7.7628 0.00000 312 7.7680 0.00000 313 7.7986 0.00000 314 7.8300 0.00000 315 7.8385 0.00000 316 7.8931 0.00000 317 7.8985 0.00000 318 7.9085 0.00000 319 7.9115 0.00000 320 8.0153 0.00000 321 8.0355 0.00000 322 8.0832 0.00000 323 8.1766 0.00000 324 8.2005 0.00000 325 8.2070 0.00000 326 8.2379 0.00000 327 8.2579 0.00000 328 8.2605 0.00000 329 8.3511 0.00000 330 8.3922 0.00000 331 8.4065 0.00000 332 8.4375 0.00000 333 8.4393 0.00000 334 8.4985 0.00000 335 8.5121 0.00000 336 8.5124 0.00000 337 8.5427 0.00000 338 8.5696 0.00000 339 8.6106 0.00000 340 8.6171 0.00000 341 8.6447 0.00000 342 8.6566 0.00000 343 8.6909 0.00000 344 8.7846 0.00000 345 8.7930 0.00000 346 8.8101 0.00000 347 8.8261 0.00000 348 8.8753 0.00000 349 8.8916 0.00000 350 8.9529 0.00000 351 8.9810 0.00000 352 8.9915 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2736 2.00000 2 -28.2736 2.00000 3 -27.9261 2.00000 4 -27.9261 2.00000 5 -27.8213 2.00000 6 -27.8212 2.00000 7 -27.8152 2.00000 8 -27.8151 2.00000 9 -23.5666 2.00000 10 -23.5577 2.00000 11 -23.5028 2.00000 12 -23.4997 2.00000 13 -23.2944 2.00000 14 -23.2887 2.00000 15 -23.2335 2.00000 16 -23.2290 2.00000 17 -20.0932 2.00000 18 -20.0679 2.00000 19 -20.0258 2.00000 20 -19.9772 2.00000 21 -19.9447 2.00000 22 -19.9282 2.00000 23 -19.9272 2.00000 24 -19.9216 2.00000 25 -19.8568 2.00000 26 -19.8503 2.00000 27 -19.8383 2.00000 28 -19.8345 2.00000 29 -19.7421 2.00000 30 -19.7393 2.00000 31 -19.7207 2.00000 32 -19.7174 2.00000 33 -19.6991 2.00000 34 -19.6885 2.00000 35 -19.6857 2.00000 36 -19.6682 2.00000 37 -19.4227 2.00000 38 -19.3798 2.00000 39 -19.3774 2.00000 40 -19.3672 2.00000 41 -19.3317 2.00000 42 -19.3311 2.00000 43 -19.3221 2.00000 44 -19.3171 2.00000 45 -19.2966 2.00000 46 -19.2887 2.00000 47 -19.2386 2.00000 48 -19.2288 2.00000 49 -19.2150 2.00000 50 -19.1723 2.00000 51 -19.1350 2.00000 52 -19.1244 2.00000 53 -19.1188 2.00000 54 -19.1016 2.00000 55 -19.0608 2.00000 56 -19.0606 2.00000 57 -19.0525 2.00000 58 -19.0353 2.00000 59 -18.9946 2.00000 60 -18.9726 2.00000 61 -18.9367 2.00000 62 -18.9120 2.00000 63 -13.5452 2.00000 64 -13.5446 2.00000 65 -13.0085 2.00000 66 -13.0029 2.00000 67 -12.9601 2.00000 68 -12.9590 2.00000 69 -12.8666 2.00000 70 -12.8617 2.00000 71 -11.7769 2.00000 72 -11.7763 2.00000 73 -11.7727 2.00000 74 -11.7711 2.00000 75 -11.7483 2.00000 76 -11.7477 2.00000 77 -11.4580 2.00000 78 -11.4551 2.00000 79 -11.4295 2.00000 80 -11.4257 2.00000 81 -11.4174 2.00000 82 -11.4172 2.00000 83 -11.3960 2.00000 84 -11.3891 2.00000 85 -11.3646 2.00000 86 -11.3601 2.00000 87 -11.3351 2.00000 88 -11.3311 2.00000 89 -11.3080 2.00000 90 -11.3058 2.00000 91 -11.3057 2.00000 92 -11.3044 2.00000 93 -11.2930 2.00000 94 -11.2910 2.00000 95 -9.5708 2.00000 96 -9.3850 2.00000 97 -9.3669 2.00000 98 -9.3250 2.00000 99 -9.1949 2.00000 100 -9.1230 2.00000 101 -9.1021 2.00000 102 -8.9426 2.00000 103 -8.0819 2.00000 104 -8.0748 2.00000 105 -7.9891 2.00000 106 -7.8721 2.00000 107 -7.8647 2.00000 108 -7.8540 2.00000 109 -7.7895 2.00000 110 -7.7609 2.00000 111 -7.7355 2.00000 112 -7.7030 2.00000 113 -7.6711 2.00000 114 -7.6606 2.00000 115 -7.6440 2.00000 116 -7.6039 2.00000 117 -7.5569 2.00000 118 -7.5423 2.00000 119 -7.4928 2.00000 120 -7.4805 2.00000 121 -7.4617 2.00000 122 -7.3478 2.00000 123 -7.3350 2.00000 124 -7.2693 2.00000 125 -7.2228 2.00000 126 -7.1287 2.00000 127 -7.0500 2.00000 128 -7.0419 2.00000 129 -6.8944 2.00000 130 -6.8939 2.00000 131 -6.8531 2.00000 132 -6.8045 2.00000 133 -6.7270 2.00000 134 -6.7238 2.00000 135 -6.6981 2.00000 136 -6.6678 2.00000 137 -6.5469 2.00000 138 -6.5251 2.00000 139 -6.5129 2.00000 140 -6.4618 2.00000 141 -6.4492 2.00000 142 -6.3397 2.00000 143 -6.3306 2.00000 144 -6.2987 2.00000 145 -6.1209 2.00000 146 -6.1112 2.00000 147 -5.9219 2.00000 148 -5.8855 2.00000 149 -5.5299 2.00000 150 -5.4643 2.00000 151 -5.3240 2.00000 152 -5.3076 2.00000 153 -5.1506 2.00000 154 -5.0968 2.00000 155 -5.0461 2.00000 156 -5.0355 2.00000 157 -4.9832 2.00000 158 -4.8395 2.00000 159 -4.7367 2.00000 160 -4.7118 2.00000 161 -4.6994 2.00000 162 -4.6572 2.00000 163 -4.6275 2.00000 164 -4.5361 2.00000 165 -4.4870 2.00000 166 -4.4517 2.00000 167 -4.4182 2.00000 168 -4.3911 2.00000 169 -3.9346 2.00000 170 -3.9270 2.00000 171 -3.8833 2.00000 172 -3.7709 2.00000 173 -3.7535 2.00000 174 -3.7333 2.00000 175 -3.6332 2.00000 176 -3.6093 2.00000 177 -3.5547 2.00000 178 -3.4954 2.00000 179 -3.4953 2.00000 180 -3.4795 2.00000 181 -3.4769 2.00000 182 -3.4019 2.00000 183 -3.3801 2.00000 184 -3.3700 2.00000 185 -3.3354 2.00000 186 -3.3327 2.00000 187 -3.3047 2.00000 188 -3.2898 2.00000 189 -3.2866 2.00000 190 -3.2350 2.00000 191 -3.2295 2.00000 192 -3.2132 2.00000 193 -3.1636 2.00000 194 -3.1211 2.00000 195 -3.1077 2.00000 196 -3.0608 2.00000 197 -3.0469 2.00000 198 -3.0302 2.00000 199 -2.9787 2.00000 200 -2.9523 2.00000 201 -2.9010 2.00000 202 -2.8240 2.00000 203 -2.8185 2.00000 204 -2.8090 2.00000 205 -2.7919 2.00000 206 -2.7845 2.00000 207 -2.7230 2.00000 208 -2.7045 2.00000 209 -2.5763 2.00000 210 -2.5615 2.00000 211 -2.4608 2.00000 212 -2.4210 2.00000 213 -2.4190 2.00000 214 -2.3852 2.00000 215 -2.3687 2.00000 216 -2.3343 2.00000 217 -2.3151 2.00000 218 -2.1849 2.00000 219 -2.1687 2.00000 220 -2.1465 2.00000 221 -2.1183 2.00000 222 -2.1015 2.00000 223 -2.0582 2.00000 224 -1.9815 2.00000 225 -1.9619 2.00000 226 -1.9568 2.00000 227 -1.9567 2.00000 228 -1.9514 2.00000 229 -1.6946 2.00000 230 -1.6891 2.00000 231 -1.6795 2.00000 232 -1.6782 2.00000 233 -1.6725 2.00000 234 -1.6419 2.00000 235 -1.5899 2.00000 236 -1.5851 2.00000 237 -1.4813 2.00000 238 -1.4484 2.00000 239 -1.4323 2.00000 240 -1.3645 2.00000 241 -1.3522 2.00000 242 -1.3365 2.00000 243 -1.3202 2.00000 244 -1.3193 2.00000 245 -1.3054 2.00000 246 -1.2692 2.00000 247 -1.2403 2.00000 248 -1.2330 2.00000 249 -1.2290 2.00000 250 -1.1860 2.00000 251 -1.1531 2.00000 252 -1.1428 2.00000 253 -1.1412 2.00000 254 -1.1129 2.00000 255 -1.1082 2.00000 256 -1.0998 2.00000 257 -1.0911 2.00000 258 -1.0885 2.00000 259 -1.0831 2.00000 260 -1.0546 2.00000 261 -1.0332 2.00000 262 -1.0317 2.00000 263 -1.0111 2.00000 264 -1.0079 2.00000 265 -0.9944 2.00000 266 -0.9808 2.00000 267 -0.9472 2.00000 268 -0.9288 2.00000 269 -0.9239 2.00000 270 -0.9038 2.00000 271 -0.8993 2.00000 272 -0.8456 2.00000 273 -0.8443 2.00000 274 -0.8306 2.00000 275 -0.7720 2.00000 276 -0.7362 2.00000 277 -0.7325 2.00000 278 -0.7178 2.00000 279 -0.5253 2.00000 280 -0.5047 2.00000 281 4.9917 0.00000 282 5.2076 0.00000 283 5.9561 0.00000 284 5.9882 0.00000 285 6.0687 0.00000 286 6.2086 0.00000 287 6.3725 0.00000 288 6.5392 0.00000 289 6.5420 0.00000 290 6.5962 0.00000 291 6.8025 0.00000 292 6.8069 0.00000 293 6.8370 0.00000 294 6.9415 0.00000 295 7.0705 0.00000 296 7.0769 0.00000 297 7.1423 0.00000 298 7.1487 0.00000 299 7.1804 0.00000 300 7.3205 0.00000 301 7.3774 0.00000 302 7.4159 0.00000 303 7.4829 0.00000 304 7.5187 0.00000 305 7.5760 0.00000 306 7.5767 0.00000 307 7.6341 0.00000 308 7.6757 0.00000 309 7.7116 0.00000 310 7.7894 0.00000 311 7.8138 0.00000 312 7.8144 0.00000 313 7.8341 0.00000 314 7.8628 0.00000 315 7.8739 0.00000 316 7.9290 0.00000 317 7.9890 0.00000 318 8.0352 0.00000 319 8.0373 0.00000 320 8.0709 0.00000 321 8.1247 0.00000 322 8.1256 0.00000 323 8.1849 0.00000 324 8.1946 0.00000 325 8.2644 0.00000 326 8.2663 0.00000 327 8.3162 0.00000 328 8.3382 0.00000 329 8.3599 0.00000 330 8.3707 0.00000 331 8.3812 0.00000 332 8.4799 0.00000 333 8.5227 0.00000 334 8.5457 0.00000 335 8.5566 0.00000 336 8.5865 0.00000 337 8.5878 0.00000 338 8.6500 0.00000 339 8.6501 0.00000 340 8.6634 0.00000 341 8.6731 0.00000 342 8.7220 0.00000 343 8.7246 0.00000 344 8.7344 0.00000 345 8.8371 0.00000 346 8.8383 0.00000 347 8.8579 0.00000 348 8.8655 0.00000 349 8.9105 0.00000 350 8.9292 0.00000 351 8.9791 0.00000 352 9.0109 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2736 2.00000 2 -28.2736 2.00000 3 -27.9261 2.00000 4 -27.9261 2.00000 5 -27.8213 2.00000 6 -27.8213 2.00000 7 -27.8152 2.00000 8 -27.8152 2.00000 9 -23.5659 2.00000 10 -23.5585 2.00000 11 -23.5036 2.00000 12 -23.4989 2.00000 13 -23.2948 2.00000 14 -23.2883 2.00000 15 -23.2330 2.00000 16 -23.2294 2.00000 17 -20.0929 2.00000 18 -20.0679 2.00000 19 -20.0266 2.00000 20 -19.9771 2.00000 21 -19.9405 2.00000 22 -19.9312 2.00000 23 -19.9252 2.00000 24 -19.9248 2.00000 25 -19.8519 2.00000 26 -19.8507 2.00000 27 -19.8399 2.00000 28 -19.8378 2.00000 29 -19.7410 2.00000 30 -19.7409 2.00000 31 -19.7204 2.00000 32 -19.7176 2.00000 33 -19.6961 2.00000 34 -19.6902 2.00000 35 -19.6873 2.00000 36 -19.6669 2.00000 37 -19.4206 2.00000 38 -19.3804 2.00000 39 -19.3794 2.00000 40 -19.3680 2.00000 41 -19.3358 2.00000 42 -19.3272 2.00000 43 -19.3205 2.00000 44 -19.3187 2.00000 45 -19.2964 2.00000 46 -19.2879 2.00000 47 -19.2441 2.00000 48 -19.2247 2.00000 49 -19.2071 2.00000 50 -19.1788 2.00000 51 -19.1351 2.00000 52 -19.1238 2.00000 53 -19.1194 2.00000 54 -19.1009 2.00000 55 -19.0618 2.00000 56 -19.0598 2.00000 57 -19.0529 2.00000 58 -19.0346 2.00000 59 -18.9946 2.00000 60 -18.9725 2.00000 61 -18.9366 2.00000 62 -18.9122 2.00000 63 -13.5449 2.00000 64 -13.5448 2.00000 65 -13.0059 2.00000 66 -13.0057 2.00000 67 -12.9596 2.00000 68 -12.9593 2.00000 69 -12.8641 2.00000 70 -12.8640 2.00000 71 -11.7769 2.00000 72 -11.7765 2.00000 73 -11.7722 2.00000 74 -11.7716 2.00000 75 -11.7481 2.00000 76 -11.7479 2.00000 77 -11.4567 2.00000 78 -11.4566 2.00000 79 -11.4286 2.00000 80 -11.4282 2.00000 81 -11.4166 2.00000 82 -11.4162 2.00000 83 -11.3929 2.00000 84 -11.3929 2.00000 85 -11.3622 2.00000 86 -11.3622 2.00000 87 -11.3331 2.00000 88 -11.3330 2.00000 89 -11.3071 2.00000 90 -11.3068 2.00000 91 -11.3052 2.00000 92 -11.3051 2.00000 93 -11.2920 2.00000 94 -11.2919 2.00000 95 -9.5708 2.00000 96 -9.3844 2.00000 97 -9.3660 2.00000 98 -9.3180 2.00000 99 -9.1964 2.00000 100 -9.1317 2.00000 101 -9.1050 2.00000 102 -8.9375 2.00000 103 -8.0821 2.00000 104 -8.0730 2.00000 105 -7.9919 2.00000 106 -7.8791 2.00000 107 -7.8698 2.00000 108 -7.8176 2.00000 109 -7.7929 2.00000 110 -7.7705 2.00000 111 -7.7576 2.00000 112 -7.7309 2.00000 113 -7.6808 2.00000 114 -7.6307 2.00000 115 -7.6153 2.00000 116 -7.5889 2.00000 117 -7.5711 2.00000 118 -7.5423 2.00000 119 -7.5000 2.00000 120 -7.4779 2.00000 121 -7.4492 2.00000 122 -7.3586 2.00000 123 -7.3366 2.00000 124 -7.2728 2.00000 125 -7.2287 2.00000 126 -7.1223 2.00000 127 -7.0538 2.00000 128 -7.0392 2.00000 129 -6.9085 2.00000 130 -6.8794 2.00000 131 -6.8500 2.00000 132 -6.8108 2.00000 133 -6.7320 2.00000 134 -6.7114 2.00000 135 -6.7023 2.00000 136 -6.6920 2.00000 137 -6.5352 2.00000 138 -6.5186 2.00000 139 -6.4868 2.00000 140 -6.4814 2.00000 141 -6.4457 2.00000 142 -6.3402 2.00000 143 -6.3201 2.00000 144 -6.3159 2.00000 145 -6.1221 2.00000 146 -6.1088 2.00000 147 -5.9128 2.00000 148 -5.8953 2.00000 149 -5.5073 2.00000 150 -5.4748 2.00000 151 -5.3309 2.00000 152 -5.3212 2.00000 153 -5.1214 2.00000 154 -5.1134 2.00000 155 -5.0709 2.00000 156 -5.0364 2.00000 157 -4.9141 2.00000 158 -4.8997 2.00000 159 -4.7151 2.00000 160 -4.7055 2.00000 161 -4.6926 2.00000 162 -4.6712 2.00000 163 -4.5924 2.00000 164 -4.5851 2.00000 165 -4.4863 2.00000 166 -4.4570 2.00000 167 -4.4225 2.00000 168 -4.3876 2.00000 169 -3.9384 2.00000 170 -3.9370 2.00000 171 -3.8691 2.00000 172 -3.7583 2.00000 173 -3.7503 2.00000 174 -3.7402 2.00000 175 -3.6398 2.00000 176 -3.6001 2.00000 177 -3.5426 2.00000 178 -3.5123 2.00000 179 -3.4940 2.00000 180 -3.4929 2.00000 181 -3.4804 2.00000 182 -3.3855 2.00000 183 -3.3811 2.00000 184 -3.3765 2.00000 185 -3.3457 2.00000 186 -3.3208 2.00000 187 -3.3179 2.00000 188 -3.2871 2.00000 189 -3.2629 2.00000 190 -3.2389 2.00000 191 -3.2267 2.00000 192 -3.2050 2.00000 193 -3.1728 2.00000 194 -3.1024 2.00000 195 -3.0960 2.00000 196 -3.0813 2.00000 197 -3.0343 2.00000 198 -3.0147 2.00000 199 -2.9624 2.00000 200 -2.9556 2.00000 201 -2.8987 2.00000 202 -2.8896 2.00000 203 -2.8273 2.00000 204 -2.8064 2.00000 205 -2.7873 2.00000 206 -2.7630 2.00000 207 -2.7288 2.00000 208 -2.7163 2.00000 209 -2.5707 2.00000 210 -2.5417 2.00000 211 -2.4555 2.00000 212 -2.4360 2.00000 213 -2.3972 2.00000 214 -2.3895 2.00000 215 -2.3763 2.00000 216 -2.3286 2.00000 217 -2.3191 2.00000 218 -2.1981 2.00000 219 -2.1915 2.00000 220 -2.1193 2.00000 221 -2.1190 2.00000 222 -2.0972 2.00000 223 -2.0644 2.00000 224 -1.9819 2.00000 225 -1.9737 2.00000 226 -1.9658 2.00000 227 -1.9635 2.00000 228 -1.9438 2.00000 229 -1.7002 2.00000 230 -1.6860 2.00000 231 -1.6806 2.00000 232 -1.6720 2.00000 233 -1.6612 2.00000 234 -1.6412 2.00000 235 -1.5962 2.00000 236 -1.5698 2.00000 237 -1.4910 2.00000 238 -1.4432 2.00000 239 -1.4319 2.00000 240 -1.3713 2.00000 241 -1.3556 2.00000 242 -1.3301 2.00000 243 -1.3185 2.00000 244 -1.3134 2.00000 245 -1.3125 2.00000 246 -1.2776 2.00000 247 -1.2652 2.00000 248 -1.2311 2.00000 249 -1.1948 2.00000 250 -1.1781 2.00000 251 -1.1702 2.00000 252 -1.1614 2.00000 253 -1.1457 2.00000 254 -1.1386 2.00000 255 -1.1259 2.00000 256 -1.0962 2.00000 257 -1.0929 2.00000 258 -1.0570 2.00000 259 -1.0501 2.00000 260 -1.0462 2.00000 261 -1.0224 2.00000 262 -1.0017 2.00000 263 -0.9964 2.00000 264 -0.9927 2.00000 265 -0.9900 2.00000 266 -0.9838 2.00000 267 -0.9801 2.00000 268 -0.9575 2.00000 269 -0.9111 2.00000 270 -0.9102 2.00000 271 -0.8904 2.00000 272 -0.8767 2.00000 273 -0.8383 2.00000 274 -0.8336 2.00000 275 -0.8004 2.00000 276 -0.7374 2.00000 277 -0.7258 2.00000 278 -0.6868 2.00000 279 -0.5266 2.00000 280 -0.5181 2.00000 281 5.1630 0.00000 282 5.4681 0.00000 283 5.5307 0.00000 284 5.6076 0.00000 285 6.1349 0.00000 286 6.1913 0.00000 287 6.3735 0.00000 288 6.5381 0.00000 289 6.5416 0.00000 290 6.6559 0.00000 291 6.8420 0.00000 292 6.8425 0.00000 293 6.9671 0.00000 294 7.0831 0.00000 295 7.1005 0.00000 296 7.1077 0.00000 297 7.1430 0.00000 298 7.2422 0.00000 299 7.2744 0.00000 300 7.2979 0.00000 301 7.3801 0.00000 302 7.4128 0.00000 303 7.4202 0.00000 304 7.5530 0.00000 305 7.5870 0.00000 306 7.5897 0.00000 307 7.6575 0.00000 308 7.6660 0.00000 309 7.6734 0.00000 310 7.7088 0.00000 311 7.7624 0.00000 312 7.8233 0.00000 313 7.8278 0.00000 314 7.8536 0.00000 315 7.9063 0.00000 316 7.9448 0.00000 317 7.9564 0.00000 318 7.9666 0.00000 319 8.0218 0.00000 320 8.0541 0.00000 321 8.0986 0.00000 322 8.1632 0.00000 323 8.1965 0.00000 324 8.2003 0.00000 325 8.2288 0.00000 326 8.2650 0.00000 327 8.2775 0.00000 328 8.2947 0.00000 329 8.3472 0.00000 330 8.3667 0.00000 331 8.3991 0.00000 332 8.4104 0.00000 333 8.4174 0.00000 334 8.5042 0.00000 335 8.5319 0.00000 336 8.5667 0.00000 337 8.5866 0.00000 338 8.6080 0.00000 339 8.6283 0.00000 340 8.6813 0.00000 341 8.6948 0.00000 342 8.7454 0.00000 343 8.7903 0.00000 344 8.8316 0.00000 345 8.8390 0.00000 346 8.8614 0.00000 347 8.8997 0.00000 348 8.9138 0.00000 349 8.9428 0.00000 350 8.9807 0.00000 351 8.9847 0.00000 352 9.0173 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2736 2.00000 2 -28.2736 2.00000 3 -27.9261 2.00000 4 -27.9261 2.00000 5 -27.8213 2.00000 6 -27.8212 2.00000 7 -27.8152 2.00000 8 -27.8151 2.00000 9 -23.5651 2.00000 10 -23.5592 2.00000 11 -23.5043 2.00000 12 -23.4981 2.00000 13 -23.2952 2.00000 14 -23.2878 2.00000 15 -23.2326 2.00000 16 -23.2298 2.00000 17 -20.0929 2.00000 18 -20.0681 2.00000 19 -20.0266 2.00000 20 -19.9748 2.00000 21 -19.9369 2.00000 22 -19.9329 2.00000 23 -19.9283 2.00000 24 -19.9265 2.00000 25 -19.8535 2.00000 26 -19.8435 2.00000 27 -19.8423 2.00000 28 -19.8401 2.00000 29 -19.7425 2.00000 30 -19.7398 2.00000 31 -19.7220 2.00000 32 -19.7154 2.00000 33 -19.6942 2.00000 34 -19.6928 2.00000 35 -19.6882 2.00000 36 -19.6655 2.00000 37 -19.4185 2.00000 38 -19.3818 2.00000 39 -19.3801 2.00000 40 -19.3689 2.00000 41 -19.3405 2.00000 42 -19.3244 2.00000 43 -19.3193 2.00000 44 -19.3186 2.00000 45 -19.2963 2.00000 46 -19.2873 2.00000 47 -19.2491 2.00000 48 -19.2168 2.00000 49 -19.2046 2.00000 50 -19.1817 2.00000 51 -19.1366 2.00000 52 -19.1242 2.00000 53 -19.1200 2.00000 54 -19.1003 2.00000 55 -19.0629 2.00000 56 -19.0587 2.00000 57 -19.0535 2.00000 58 -19.0339 2.00000 59 -18.9945 2.00000 60 -18.9724 2.00000 61 -18.9366 2.00000 62 -18.9124 2.00000 63 -13.5453 2.00000 64 -13.5444 2.00000 65 -13.0082 2.00000 66 -13.0033 2.00000 67 -12.9605 2.00000 68 -12.9583 2.00000 69 -12.8666 2.00000 70 -12.8615 2.00000 71 -11.7768 2.00000 72 -11.7766 2.00000 73 -11.7732 2.00000 74 -11.7705 2.00000 75 -11.7482 2.00000 76 -11.7479 2.00000 77 -11.4579 2.00000 78 -11.4551 2.00000 79 -11.4291 2.00000 80 -11.4264 2.00000 81 -11.4179 2.00000 82 -11.4170 2.00000 83 -11.3966 2.00000 84 -11.3885 2.00000 85 -11.3642 2.00000 86 -11.3609 2.00000 87 -11.3354 2.00000 88 -11.3308 2.00000 89 -11.3082 2.00000 90 -11.3063 2.00000 91 -11.3054 2.00000 92 -11.3042 2.00000 93 -11.2930 2.00000 94 -11.2909 2.00000 95 -9.5704 2.00000 96 -9.3837 2.00000 97 -9.3658 2.00000 98 -9.3095 2.00000 99 -9.2007 2.00000 100 -9.1351 2.00000 101 -9.1115 2.00000 102 -8.9327 2.00000 103 -8.0832 2.00000 104 -8.0718 2.00000 105 -7.9952 2.00000 106 -7.8882 2.00000 107 -7.8548 2.00000 108 -7.8036 2.00000 109 -7.8016 2.00000 110 -7.7947 2.00000 111 -7.7543 2.00000 112 -7.7021 2.00000 113 -7.6849 2.00000 114 -7.6577 2.00000 115 -7.6206 2.00000 116 -7.5945 2.00000 117 -7.5363 2.00000 118 -7.5253 2.00000 119 -7.5039 2.00000 120 -7.4788 2.00000 121 -7.4532 2.00000 122 -7.3801 2.00000 123 -7.3342 2.00000 124 -7.2842 2.00000 125 -7.2204 2.00000 126 -7.1156 2.00000 127 -7.0509 2.00000 128 -7.0274 2.00000 129 -6.9077 2.00000 130 -6.9030 2.00000 131 -6.8457 2.00000 132 -6.7753 2.00000 133 -6.7652 2.00000 134 -6.7609 2.00000 135 -6.6969 2.00000 136 -6.6626 2.00000 137 -6.5190 2.00000 138 -6.5080 2.00000 139 -6.4918 2.00000 140 -6.4843 2.00000 141 -6.4451 2.00000 142 -6.3411 2.00000 143 -6.3393 2.00000 144 -6.2994 2.00000 145 -6.1348 2.00000 146 -6.0931 2.00000 147 -5.9065 2.00000 148 -5.9064 2.00000 149 -5.5264 2.00000 150 -5.4190 2.00000 151 -5.3637 2.00000 152 -5.3181 2.00000 153 -5.1340 2.00000 154 -5.1056 2.00000 155 -5.0787 2.00000 156 -5.0280 2.00000 157 -4.9724 2.00000 158 -4.8346 2.00000 159 -4.7129 2.00000 160 -4.7002 2.00000 161 -4.6873 2.00000 162 -4.6828 2.00000 163 -4.6285 2.00000 164 -4.5672 2.00000 165 -4.4797 2.00000 166 -4.4642 2.00000 167 -4.4206 2.00000 168 -4.3924 2.00000 169 -3.9391 2.00000 170 -3.9285 2.00000 171 -3.8863 2.00000 172 -3.7775 2.00000 173 -3.7430 2.00000 174 -3.7122 2.00000 175 -3.6273 2.00000 176 -3.5848 2.00000 177 -3.5306 2.00000 178 -3.5242 2.00000 179 -3.5086 2.00000 180 -3.5078 2.00000 181 -3.4547 2.00000 182 -3.4206 2.00000 183 -3.3975 2.00000 184 -3.3549 2.00000 185 -3.3190 2.00000 186 -3.3163 2.00000 187 -3.3116 2.00000 188 -3.2825 2.00000 189 -3.2638 2.00000 190 -3.2407 2.00000 191 -3.2363 2.00000 192 -3.2013 2.00000 193 -3.1716 2.00000 194 -3.1141 2.00000 195 -3.1138 2.00000 196 -3.0971 2.00000 197 -3.0329 2.00000 198 -2.9928 2.00000 199 -2.9767 2.00000 200 -2.9420 2.00000 201 -2.8879 2.00000 202 -2.8833 2.00000 203 -2.8384 2.00000 204 -2.8142 2.00000 205 -2.7851 2.00000 206 -2.7422 2.00000 207 -2.7254 2.00000 208 -2.7108 2.00000 209 -2.6059 2.00000 210 -2.5243 2.00000 211 -2.4581 2.00000 212 -2.4249 2.00000 213 -2.4145 2.00000 214 -2.3863 2.00000 215 -2.3538 2.00000 216 -2.3424 2.00000 217 -2.3199 2.00000 218 -2.2040 2.00000 219 -2.1657 2.00000 220 -2.1394 2.00000 221 -2.1154 2.00000 222 -2.1118 2.00000 223 -2.0664 2.00000 224 -2.0001 2.00000 225 -1.9642 2.00000 226 -1.9624 2.00000 227 -1.9600 2.00000 228 -1.9573 2.00000 229 -1.6968 2.00000 230 -1.6881 2.00000 231 -1.6795 2.00000 232 -1.6703 2.00000 233 -1.6501 2.00000 234 -1.6423 2.00000 235 -1.5875 2.00000 236 -1.5673 2.00000 237 -1.4786 2.00000 238 -1.4475 2.00000 239 -1.4278 2.00000 240 -1.4032 2.00000 241 -1.3558 2.00000 242 -1.3438 2.00000 243 -1.3383 2.00000 244 -1.3253 2.00000 245 -1.3092 2.00000 246 -1.3056 2.00000 247 -1.2356 2.00000 248 -1.2291 2.00000 249 -1.1864 2.00000 250 -1.1777 2.00000 251 -1.1585 2.00000 252 -1.1553 2.00000 253 -1.1316 2.00000 254 -1.1260 2.00000 255 -1.1007 2.00000 256 -1.0780 2.00000 257 -1.0769 2.00000 258 -1.0747 2.00000 259 -1.0702 2.00000 260 -1.0519 2.00000 261 -1.0499 2.00000 262 -1.0201 2.00000 263 -1.0166 2.00000 264 -0.9877 2.00000 265 -0.9819 2.00000 266 -0.9712 2.00000 267 -0.9533 2.00000 268 -0.9422 2.00000 269 -0.9162 2.00000 270 -0.9143 2.00000 271 -0.8893 2.00000 272 -0.8789 2.00000 273 -0.8395 2.00000 274 -0.8353 2.00000 275 -0.8163 2.00000 276 -0.7472 2.00000 277 -0.7188 2.00000 278 -0.6911 2.00000 279 -0.5189 2.00000 280 -0.5169 2.00000 281 5.2541 0.00000 282 5.4724 0.00000 283 5.6935 0.00000 284 5.7336 0.00000 285 5.7976 0.00000 286 5.9287 0.00000 287 6.1501 0.00000 288 6.4311 0.00000 289 6.7470 0.00000 290 6.7616 0.00000 291 6.8863 0.00000 292 7.0072 0.00000 293 7.0243 0.00000 294 7.0984 0.00000 295 7.1250 0.00000 296 7.1363 0.00000 297 7.1579 0.00000 298 7.2194 0.00000 299 7.2485 0.00000 300 7.3444 0.00000 301 7.3844 0.00000 302 7.4842 0.00000 303 7.5214 0.00000 304 7.5343 0.00000 305 7.5607 0.00000 306 7.6119 0.00000 307 7.6426 0.00000 308 7.6688 0.00000 309 7.6748 0.00000 310 7.7743 0.00000 311 7.7903 0.00000 312 7.7960 0.00000 313 7.7990 0.00000 314 7.8701 0.00000 315 7.8895 0.00000 316 7.9150 0.00000 317 7.9669 0.00000 318 8.0003 0.00000 319 8.0089 0.00000 320 8.0297 0.00000 321 8.0545 0.00000 322 8.1009 0.00000 323 8.1249 0.00000 324 8.1643 0.00000 325 8.2139 0.00000 326 8.2193 0.00000 327 8.2400 0.00000 328 8.2971 0.00000 329 8.3429 0.00000 330 8.3651 0.00000 331 8.3963 0.00000 332 8.4299 0.00000 333 8.4590 0.00000 334 8.5080 0.00000 335 8.5315 0.00000 336 8.5409 0.00000 337 8.5872 0.00000 338 8.5890 0.00000 339 8.6422 0.00000 340 8.6503 0.00000 341 8.6922 0.00000 342 8.6948 0.00000 343 8.7246 0.00000 344 8.8182 0.00000 345 8.8234 0.00000 346 8.9179 0.00000 347 8.9310 0.00000 348 8.9400 0.00000 349 8.9907 0.00000 350 9.0085 0.00000 351 9.0350 0.00000 352 9.0512 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.707 0.085 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.085 -2.117 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.802 -0.000 -0.000 -16.554 -0.000 -0.000 -0.000 -0.001 -0.000 -16.804 0.000 -0.000 -16.556 0.000 -0.001 -0.001 -0.000 0.000 -16.803 -0.000 0.000 -16.555 -0.000 -0.000 -16.554 -0.000 -0.000 -16.302 -0.000 -0.000 -0.000 -0.001 -0.000 -16.556 0.000 -0.000 -16.304 0.000 -0.001 -0.001 -0.000 0.000 -16.555 -0.000 0.000 -16.303 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.025 0.000 0.010 0.025 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.063 0.017 0.000 -0.056 -0.003 0.000 0.000 -0.000 -0.001 0.001 0.000 0.000 3.201 0.000 0.000 -1.199 0.000 0.000 0.031 0.005 0.000 0.000 0.000 -0.010 0.063 0.000 3.047 -0.038 0.000 -1.073 0.039 0.000 0.000 0.028 -0.013 -0.005 -0.025 0.017 0.000 -0.038 3.189 0.000 0.039 -1.199 0.000 0.000 -0.018 -0.011 -0.007 0.000 0.000 -1.199 0.000 0.000 1.208 0.000 0.000 -0.024 -0.004 0.000 0.000 0.000 0.010 -0.056 0.000 -1.073 0.039 0.000 1.110 -0.040 0.000 0.000 -0.023 0.013 0.004 0.025 -0.003 0.000 0.039 -1.199 0.000 -0.040 1.220 0.000 0.000 0.014 0.010 0.008 0.000 0.000 0.031 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.004 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.028 -0.018 0.000 -0.023 0.014 0.000 0.000 0.006 0.001 -0.002 -0.000 -0.001 0.000 -0.013 -0.011 0.000 0.013 0.010 0.000 0.000 0.001 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.007 0.000 0.004 0.008 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908142 Edisp (eV): -12.29210 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.81408 1126.81408 1126.81408 Ewald -5174.87123 -8216.00585 -7108.47727 0.00001 -0.00013 381.13131 Hartree 6033.81624 3994.48751 4426.68019 0.00000 0.00000 269.51760 E(xc) -2508.52649 -2513.32280 -2509.41603 0.00003 0.00000 1.11766 Local -9115.28780 -4254.98711 -5570.42778 0.00025 0.00002 -635.35365 n-local -683.54291 -693.37217 -682.72002 0.00258 -0.00302 -2.42080 augment 156.97298 170.72756 155.40819 -0.00025 -0.00004 -0.23231 Kinetic 10178.30763 10400.81167 10175.87766 0.06567 -0.00034 -14.28369 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97908 -14.96049 -13.74378 0.00000 -0.00000 0.44800 ------------------------------------------------------------------------------------- Total -0.29658 0.19239 -0.00476 0.00000 0.00000 -0.07589 in kB -0.31009 0.20115 -0.00498 0.00000 0.00000 -0.07934 external pressure = -0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.40 direct lattice vectors reciprocal lattice vectors 19.937163207 0.000000000 -0.243645995 0.050217535 -0.062395966 0.004905480 9.968581604 8.013338582 -0.121822997 0.000000000 0.124791932 0.000000000 -0.938082211 0.000000000 9.603173713 0.001274089 0.000000000 0.104256700 length of vectors 19.938651914 12.790662816 9.648883023 0.080244135 0.124791932 0.104264485 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.196E-05 0.545E+02 0.125E+03 -.101E-04 -.548E+02 0.568E+00 0.000E+00 0.294E+00 0.657E-03 0.251E-06 -.197E-03 0.125E+03 -.196E-05 -.545E+02 -.125E+03 0.101E-04 0.548E+02 -.568E+00 0.000E+00 -.294E+00 -.657E-03 -.251E-06 0.197E-03 -.142E+03 -.326E-05 0.647E+02 0.142E+03 0.194E-04 -.648E+02 0.491E+00 0.000E+00 0.937E-01 -.181E-02 -.261E-06 0.166E-02 0.142E+03 0.326E-05 -.647E+02 -.142E+03 -.194E-04 0.648E+02 -.491E+00 0.000E+00 -.937E-01 0.181E-02 0.261E-06 -.166E-02 -.358E+02 -.734E+02 -.633E+02 0.352E+02 0.729E+02 0.638E+02 0.525E+00 0.519E+00 -.389E+00 0.272E-02 -.131E-02 -.848E-04 0.358E+02 -.734E+02 0.633E+02 -.352E+02 0.729E+02 -.638E+02 -.525E+00 0.519E+00 0.389E+00 -.272E-02 -.131E-02 0.848E-04 0.358E+02 0.734E+02 0.633E+02 -.352E+02 -.729E+02 -.638E+02 -.525E+00 -.519E+00 0.389E+00 -.272E-02 0.131E-02 0.848E-04 -.358E+02 0.734E+02 -.633E+02 0.352E+02 -.729E+02 0.638E+02 0.525E+00 -.519E+00 -.389E+00 0.272E-02 0.131E-02 -.848E-04 -.789E-12 0.479E-13 -.220E-11 -.655E-14 0.139E-13 -.555E-15 0.827E-24 0.000E+00 0.000E+00 -.155E-11 -.675E-12 0.309E-11 0.622E-13 -.630E-13 0.123E-13 -.544E-14 -.757E-14 -.708E-14 0.672E-24 0.000E+00 -.414E-24 0.326E-11 0.306E-11 0.519E-12 0.533E-13 -.556E-13 -.136E-13 -.322E-14 -.488E-14 0.729E-14 0.331E-23 0.000E+00 0.000E+00 -.365E-12 -.205E-11 0.338E-11 0.913E-12 0.315E-11 0.227E-11 -.186E-14 0.744E-14 -.866E-14 0.486E-23 0.000E+00 0.000E+00 0.230E-13 0.351E-11 -.757E-12 -.346E+00 -.297E-01 0.726E+00 0.342E+00 0.187E+00 -.102E+01 -.131E-02 -.138E+00 0.292E+00 0.421E-04 -.487E-03 0.240E-03 0.346E+00 -.297E-01 -.726E+00 -.342E+00 0.187E+00 0.102E+01 0.131E-02 -.138E+00 -.292E+00 -.422E-04 -.487E-03 -.240E-03 0.346E+00 0.297E-01 -.726E+00 -.342E+00 -.187E+00 0.102E+01 0.131E-02 0.138E+00 -.292E+00 -.421E-04 0.487E-03 -.240E-03 -.346E+00 0.297E-01 0.726E+00 0.342E+00 -.187E+00 -.102E+01 -.131E-02 0.138E+00 0.292E+00 0.422E-04 0.487E-03 0.240E-03 -.523E+02 0.581E+01 -.717E+01 0.514E+02 -.776E+01 0.761E+01 0.966E+00 0.196E+01 -.453E+00 -.147E-03 0.113E-02 -.205E-02 0.523E+02 0.581E+01 0.717E+01 -.514E+02 -.776E+01 -.761E+01 -.966E+00 0.196E+01 0.453E+00 0.147E-03 0.113E-02 0.205E-02 0.523E+02 -.581E+01 0.717E+01 -.514E+02 0.776E+01 -.761E+01 -.966E+00 -.196E+01 0.453E+00 0.147E-03 -.113E-02 0.205E-02 -.523E+02 -.581E+01 -.717E+01 0.514E+02 0.776E+01 0.761E+01 0.966E+00 -.196E+01 -.453E+00 -.147E-03 -.113E-02 -.205E-02 0.541E+02 -.638E+01 0.110E+02 -.568E+02 0.806E+01 -.111E+02 0.256E+01 -.169E+01 0.857E-01 0.260E-05 -.196E-02 0.167E-02 -.541E+02 -.638E+01 -.110E+02 0.568E+02 0.806E+01 0.111E+02 -.256E+01 -.169E+01 -.857E-01 -.281E-05 -.196E-02 -.167E-02 -.541E+02 0.638E+01 -.110E+02 0.568E+02 -.806E+01 0.111E+02 -.256E+01 0.169E+01 -.857E-01 -.260E-05 0.196E-02 -.167E-02 0.541E+02 0.638E+01 0.110E+02 -.568E+02 -.806E+01 -.111E+02 0.256E+01 0.169E+01 0.857E-01 0.281E-05 0.196E-02 0.167E-02 0.721E+01 -.560E-06 -.535E+02 -.754E+01 0.108E-04 0.537E+02 0.328E+00 0.271E-19 -.234E+00 -.350E-02 -.193E-06 0.874E-03 -.721E+01 0.560E-06 0.535E+02 0.754E+01 -.108E-04 -.537E+02 -.328E+00 -.271E-19 0.234E+00 0.350E-02 0.193E-06 -.874E-03 0.356E+02 -.572E-06 0.709E+02 -.362E+02 0.742E-05 -.713E+02 0.558E+00 0.542E-19 0.453E+00 0.111E-02 -.179E-06 0.198E-02 -.356E+02 0.572E-06 -.709E+02 0.362E+02 -.742E-05 0.713E+02 -.558E+00 -.542E-19 -.453E+00 -.111E-02 0.179E-06 -.198E-02 0.209E+02 -.816E+02 0.311E+02 -.212E+02 0.817E+02 -.315E+02 0.242E+00 -.137E+00 0.431E+00 0.712E-04 -.824E-03 0.319E-02 -.209E+02 -.816E+02 -.311E+02 0.212E+02 0.817E+02 0.315E+02 -.242E+00 -.137E+00 -.431E+00 -.713E-04 -.824E-03 -.319E-02 -.209E+02 0.816E+02 -.311E+02 0.212E+02 -.817E+02 0.315E+02 -.242E+00 0.137E+00 -.431E+00 -.712E-04 0.824E-03 -.319E-02 0.209E+02 0.816E+02 0.311E+02 -.212E+02 -.817E+02 -.315E+02 0.242E+00 0.137E+00 0.431E+00 0.713E-04 0.824E-03 0.319E-02 0.218E+02 -.230E+03 0.102E+03 -.316E+02 0.266E+03 -.122E+03 0.981E+01 -.353E+02 0.204E+02 0.196E-02 -.130E-01 0.667E-02 -.218E+02 -.230E+03 -.102E+03 0.316E+02 0.266E+03 0.122E+03 -.981E+01 -.353E+02 -.204E+02 -.196E-02 -.130E-01 -.667E-02 -.218E+02 0.230E+03 -.102E+03 0.316E+02 -.266E+03 0.122E+03 -.981E+01 0.353E+02 -.204E+02 -.196E-02 0.130E-01 -.667E-02 0.218E+02 0.230E+03 0.102E+03 -.316E+02 -.266E+03 -.122E+03 0.981E+01 0.353E+02 0.204E+02 0.196E-02 0.130E-01 0.667E-02 0.118E+02 0.235E+03 0.111E+03 -.201E+02 -.271E+03 -.134E+03 0.839E+01 0.360E+02 0.224E+02 -.712E-02 -.447E-03 -.386E-02 -.118E+02 0.235E+03 -.111E+03 0.201E+02 -.271E+03 0.134E+03 -.839E+01 0.360E+02 -.224E+02 0.712E-02 -.446E-03 0.386E-02 -.118E+02 -.235E+03 -.111E+03 0.201E+02 0.271E+03 0.134E+03 -.839E+01 -.360E+02 -.224E+02 0.712E-02 0.447E-03 0.386E-02 0.118E+02 -.235E+03 0.111E+03 -.201E+02 0.271E+03 -.134E+03 0.839E+01 -.360E+02 0.224E+02 -.712E-02 0.446E-03 -.386E-02 0.371E+02 0.175E+02 -.233E+03 -.514E+02 -.197E+02 0.274E+03 0.144E+02 0.213E+01 -.409E+02 -.624E-02 -.359E-02 0.722E-02 -.371E+02 0.175E+02 0.233E+03 0.514E+02 -.197E+02 -.274E+03 -.144E+02 0.213E+01 0.409E+02 0.624E-02 -.359E-02 -.722E-02 -.371E+02 -.175E+02 0.233E+03 0.514E+02 0.197E+02 -.274E+03 -.144E+02 -.213E+01 0.409E+02 0.624E-02 0.359E-02 -.722E-02 0.371E+02 -.175E+02 -.233E+03 -.514E+02 0.197E+02 0.274E+03 0.144E+02 -.213E+01 -.409E+02 -.624E-02 0.359E-02 0.722E-02 -.114E+02 -.203E+03 0.981E+02 0.309E+01 0.237E+03 -.114E+03 0.836E+01 -.341E+02 0.162E+02 0.242E-02 -.230E-02 -.546E-02 0.114E+02 -.203E+03 -.981E+02 -.309E+01 0.237E+03 0.114E+03 -.836E+01 -.341E+02 -.162E+02 -.242E-02 -.230E-02 0.546E-02 0.114E+02 0.203E+03 -.981E+02 -.309E+01 -.237E+03 0.114E+03 -.836E+01 0.341E+02 -.162E+02 -.242E-02 0.230E-02 0.546E-02 -.114E+02 0.203E+03 0.981E+02 0.309E+01 -.237E+03 -.114E+03 0.836E+01 0.341E+02 0.162E+02 0.242E-02 0.230E-02 -.546E-02 0.495E+01 0.193E+03 0.103E+03 -.152E+02 -.225E+03 -.119E+03 0.103E+02 0.319E+02 0.157E+02 0.328E-02 0.481E-02 0.896E-03 -.495E+01 0.193E+03 -.103E+03 0.152E+02 -.225E+03 0.119E+03 -.103E+02 0.319E+02 -.157E+02 -.328E-02 0.481E-02 -.896E-03 -.495E+01 -.193E+03 -.103E+03 0.152E+02 0.225E+03 0.119E+03 -.103E+02 -.319E+02 -.157E+02 -.328E-02 -.481E-02 -.896E-03 0.495E+01 -.193E+03 0.103E+03 -.152E+02 0.225E+03 -.119E+03 0.103E+02 -.319E+02 0.157E+02 0.328E-02 -.481E-02 0.896E-03 0.233E+02 -.180E+02 -.224E+03 -.359E+02 0.199E+02 0.263E+03 0.127E+02 -.193E+01 -.390E+02 -.727E-03 -.236E-02 -.633E-02 -.233E+02 -.180E+02 0.224E+03 0.359E+02 0.199E+02 -.263E+03 -.127E+02 -.193E+01 0.390E+02 0.726E-03 -.236E-02 0.633E-02 -.233E+02 0.180E+02 0.224E+03 0.359E+02 -.199E+02 -.263E+03 -.127E+02 0.193E+01 0.390E+02 0.727E-03 0.236E-02 0.633E-02 0.233E+02 0.180E+02 -.224E+03 -.359E+02 -.199E+02 0.263E+03 0.127E+02 0.193E+01 -.390E+02 -.726E-03 0.236E-02 -.633E-02 -.246E+03 -.463E+02 -.146E+02 0.286E+03 0.526E+02 0.189E+02 -.403E+02 -.628E+01 -.424E+01 0.107E-01 0.640E-02 -.124E-02 0.246E+03 -.463E+02 0.146E+02 -.286E+03 0.526E+02 -.189E+02 0.403E+02 -.628E+01 0.424E+01 -.107E-01 0.640E-02 0.124E-02 0.246E+03 0.463E+02 0.146E+02 -.286E+03 -.526E+02 -.189E+02 0.403E+02 0.628E+01 0.424E+01 -.107E-01 -.640E-02 0.124E-02 -.246E+03 0.463E+02 -.146E+02 0.286E+03 -.526E+02 0.189E+02 -.403E+02 0.628E+01 -.424E+01 0.107E-01 -.640E-02 -.124E-02 -.281E+03 0.178E+02 -.192E+01 0.328E+03 -.198E+02 0.301E+01 -.470E+02 0.200E+01 -.111E+01 0.900E-03 -.409E-02 -.423E-02 0.281E+03 0.178E+02 0.192E+01 -.328E+03 -.198E+02 -.301E+01 0.470E+02 0.200E+01 0.111E+01 -.900E-03 -.409E-02 0.423E-02 0.281E+03 -.178E+02 0.192E+01 -.328E+03 0.198E+02 -.301E+01 0.470E+02 -.200E+01 0.111E+01 -.900E-03 0.409E-02 0.423E-02 -.281E+03 -.178E+02 -.192E+01 0.328E+03 0.198E+02 0.301E+01 -.470E+02 -.200E+01 -.111E+01 0.900E-03 0.409E-02 -.423E-02 -.123E+02 0.601E-05 -.124E+03 -.346E+01 0.224E-05 0.922E+02 0.157E+02 -.271E-19 0.315E+02 -.302E-02 -.694E-07 -.268E-02 0.123E+02 -.601E-05 0.124E+03 0.346E+01 -.224E-05 -.922E+02 -.157E+02 0.271E-19 -.315E+02 0.302E-02 0.694E-07 0.268E-02 -.876E+00 0.380E-05 -.108E+03 -.274E+01 -.437E-06 0.755E+02 0.363E+01 -.271E-19 0.330E+02 -.101E-01 -.558E-08 -.882E-02 0.876E+00 -.380E-05 0.108E+03 0.274E+01 0.437E-06 -.755E+02 -.363E+01 0.136E-19 -.330E+02 0.101E-01 0.557E-08 0.882E-02 0.279E+02 0.527E+02 -.239E+01 -.324E+02 -.207E+02 -.757E+01 0.452E+01 -.320E+02 0.999E+01 0.442E-02 0.152E-02 0.191E-02 -.279E+02 0.527E+02 0.239E+01 0.324E+02 -.207E+02 0.757E+01 -.452E+01 -.320E+02 -.999E+01 -.442E-02 0.152E-02 -.191E-02 -.279E+02 -.527E+02 0.239E+01 0.324E+02 0.207E+02 0.757E+01 -.452E+01 0.320E+02 -.999E+01 -.442E-02 -.152E-02 -.191E-02 0.279E+02 -.527E+02 -.239E+01 -.324E+02 0.207E+02 -.757E+01 0.452E+01 0.320E+02 0.999E+01 0.442E-02 -.152E-02 0.191E-02 0.198E+02 -.108E+03 0.155E+03 -.550E+02 0.102E+03 -.173E+03 0.353E+02 0.641E+01 0.182E+02 0.530E-02 -.222E-03 0.404E-02 -.198E+02 -.108E+03 -.155E+03 0.550E+02 0.102E+03 0.173E+03 -.353E+02 0.641E+01 -.182E+02 -.530E-02 -.223E-03 -.404E-02 -.198E+02 0.108E+03 -.155E+03 0.550E+02 -.102E+03 0.173E+03 -.353E+02 -.641E+01 -.182E+02 -.530E-02 0.222E-03 -.404E-02 0.198E+02 0.108E+03 0.155E+03 -.550E+02 -.102E+03 -.173E+03 0.353E+02 -.641E+01 0.182E+02 0.530E-02 0.223E-03 0.404E-02 0.206E+02 0.954E+02 0.126E+03 -.564E+02 -.813E+02 -.130E+03 0.359E+02 -.142E+02 0.450E+01 -.779E-02 -.107E-03 -.727E-02 -.206E+02 0.954E+02 -.126E+03 0.564E+02 -.813E+02 0.130E+03 -.359E+02 -.142E+02 -.450E+01 0.779E-02 -.107E-03 0.727E-02 -.206E+02 -.954E+02 -.126E+03 0.564E+02 0.813E+02 0.130E+03 -.359E+02 0.142E+02 -.450E+01 0.779E-02 0.107E-03 0.727E-02 0.206E+02 -.954E+02 0.126E+03 -.564E+02 0.813E+02 -.130E+03 0.359E+02 0.142E+02 0.450E+01 -.779E-02 0.107E-03 -.727E-02 -.178E+02 0.334E+02 -.277E+02 0.396E+02 -.115E+02 0.408E+02 -.217E+02 -.220E+02 -.131E+02 -.261E-02 -.245E-02 -.168E-02 0.178E+02 0.334E+02 0.277E+02 -.396E+02 -.115E+02 -.408E+02 0.217E+02 -.220E+02 0.131E+02 0.261E-02 -.245E-02 0.168E-02 0.178E+02 -.334E+02 0.277E+02 -.396E+02 0.115E+02 -.408E+02 0.217E+02 0.220E+02 0.131E+02 0.261E-02 0.245E-02 0.168E-02 -.178E+02 -.334E+02 -.277E+02 0.396E+02 0.115E+02 0.408E+02 -.217E+02 0.220E+02 -.131E+02 -.261E-02 0.245E-02 -.168E-02 0.343E+02 0.450E-05 -.536E+02 -.625E+02 -.103E-05 0.307E+02 0.282E+02 0.000E+00 0.229E+02 0.440E-02 0.153E-06 -.960E-04 -.343E+02 -.450E-05 0.536E+02 0.625E+02 0.103E-05 -.307E+02 -.282E+02 0.000E+00 -.229E+02 -.440E-02 -.153E-06 0.960E-04 -.746E+02 0.395E-06 -.330E+02 0.825E+02 0.115E-06 0.341E+02 -.792E+01 -.106E-21 -.104E+01 0.372E-05 -.817E-08 -.621E-04 0.746E+02 -.395E-06 0.330E+02 -.825E+02 -.115E-06 -.341E+02 0.792E+01 0.106E-21 0.104E+01 -.372E-05 0.817E-08 0.621E-04 0.271E+02 0.297E-06 -.961E+02 -.307E+02 0.436E-06 0.104E+03 0.359E+01 0.000E+00 -.768E+01 -.368E-03 0.237E-08 -.108E-03 -.271E+02 -.297E-06 0.961E+02 0.307E+02 -.436E-06 -.104E+03 -.359E+01 0.000E+00 0.768E+01 0.368E-03 -.237E-08 0.108E-03 -.528E+02 0.196E-06 -.395E+02 0.595E+02 0.463E-07 0.424E+02 -.670E+01 0.000E+00 -.290E+01 0.120E-03 0.154E-07 -.214E-03 0.528E+02 -.196E-06 0.395E+02 -.595E+02 -.463E-07 -.424E+02 0.670E+01 0.000E+00 0.290E+01 -.120E-03 -.154E-07 0.214E-03 0.488E+02 -.771E-07 -.890E+02 -.541E+02 0.148E-06 0.957E+02 0.527E+01 -.212E-21 -.659E+01 -.564E-03 0.775E-08 -.398E-03 -.488E+02 0.771E-07 0.890E+02 0.541E+02 -.148E-06 -.957E+02 -.527E+01 0.212E-21 0.659E+01 0.564E-03 -.775E-08 0.398E-03 -.351E+02 0.280E+02 -.494E+02 0.394E+02 -.299E+02 0.546E+02 -.433E+01 0.196E+01 -.523E+01 0.149E-03 0.600E-05 0.903E-05 0.351E+02 0.280E+02 0.494E+02 -.394E+02 -.299E+02 -.546E+02 0.433E+01 0.196E+01 0.523E+01 -.149E-03 0.604E-05 -.903E-05 0.351E+02 -.280E+02 0.494E+02 -.394E+02 0.299E+02 -.546E+02 0.433E+01 -.196E+01 0.523E+01 -.149E-03 -.600E-05 -.903E-05 -.351E+02 -.280E+02 -.494E+02 0.394E+02 0.299E+02 0.546E+02 -.433E+01 -.196E+01 -.523E+01 0.149E-03 -.604E-05 0.903E-05 0.423E+02 0.647E+02 0.197E+02 -.465E+02 -.708E+02 -.216E+02 0.424E+01 0.607E+01 0.193E+01 0.149E-03 -.240E-03 0.125E-03 -.423E+02 0.647E+02 -.197E+02 0.465E+02 -.708E+02 0.216E+02 -.424E+01 0.607E+01 -.193E+01 -.149E-03 -.240E-03 -.125E-03 -.423E+02 -.647E+02 -.197E+02 0.465E+02 0.708E+02 0.216E+02 -.424E+01 -.607E+01 -.193E+01 -.149E-03 0.240E-03 -.125E-03 0.423E+02 -.647E+02 0.197E+02 -.465E+02 0.708E+02 -.216E+02 0.424E+01 -.607E+01 0.193E+01 0.149E-03 0.240E-03 0.125E-03 -.629E+02 -.184E+02 0.468E+02 0.699E+02 0.181E+02 -.504E+02 -.698E+01 0.393E+00 0.360E+01 0.390E-03 0.729E-04 0.377E-03 0.629E+02 -.184E+02 -.468E+02 -.699E+02 0.181E+02 0.504E+02 0.698E+01 0.393E+00 -.360E+01 -.391E-03 0.729E-04 -.377E-03 0.629E+02 0.184E+02 -.468E+02 -.699E+02 -.181E+02 0.504E+02 0.698E+01 -.393E+00 -.360E+01 -.390E-03 -.729E-04 -.377E-03 -.629E+02 0.184E+02 0.468E+02 0.699E+02 -.181E+02 -.504E+02 -.698E+01 -.393E+00 0.360E+01 0.391E-03 -.729E-04 0.377E-03 -.194E+02 -.455E+02 -.244E+02 0.207E+02 0.490E+02 0.313E+02 -.131E+01 -.352E+01 -.691E+01 0.392E-03 -.352E-04 0.162E-03 0.194E+02 -.455E+02 0.244E+02 -.207E+02 0.490E+02 -.313E+02 0.131E+01 -.352E+01 0.691E+01 -.392E-03 -.352E-04 -.162E-03 0.194E+02 0.455E+02 0.244E+02 -.207E+02 -.490E+02 -.313E+02 0.131E+01 0.352E+01 0.691E+01 -.392E-03 0.352E-04 -.162E-03 -.194E+02 0.455E+02 -.244E+02 0.207E+02 -.490E+02 0.313E+02 -.131E+01 0.352E+01 -.691E+01 0.392E-03 0.352E-04 0.162E-03 -.533E+02 0.293E+02 0.656E+02 0.590E+02 -.303E+02 -.716E+02 -.569E+01 0.944E+00 0.606E+01 -.608E-03 -.129E-03 -.175E-03 0.533E+02 0.293E+02 -.656E+02 -.590E+02 -.303E+02 0.716E+02 0.569E+01 0.944E+00 -.606E+01 0.608E-03 -.129E-03 0.175E-03 0.533E+02 -.293E+02 -.656E+02 -.590E+02 0.303E+02 0.716E+02 0.569E+01 -.944E+00 -.606E+01 0.608E-03 0.129E-03 0.175E-03 -.533E+02 -.293E+02 0.656E+02 0.590E+02 0.303E+02 -.716E+02 -.569E+01 -.944E+00 0.606E+01 -.608E-03 0.129E-03 -.175E-03 -.279E+02 0.487E+02 -.228E+02 0.303E+02 -.525E+02 0.293E+02 -.238E+01 0.387E+01 -.644E+01 -.711E-04 -.211E-03 0.494E-04 0.279E+02 0.487E+02 0.228E+02 -.303E+02 -.525E+02 -.293E+02 0.238E+01 0.387E+01 0.644E+01 0.710E-04 -.211E-03 -.494E-04 0.279E+02 -.487E+02 0.228E+02 -.303E+02 0.525E+02 -.293E+02 0.238E+01 -.387E+01 0.644E+01 0.711E-04 0.211E-03 -.494E-04 -.279E+02 -.487E+02 -.228E+02 0.303E+02 0.525E+02 0.293E+02 -.238E+01 -.387E+01 -.644E+01 -.710E-04 0.211E-03 0.494E-04 -.272E+01 0.803E+02 -.238E+01 0.342E+01 -.881E+02 0.171E+01 -.727E+00 0.770E+01 0.651E+00 -.576E-04 -.111E-03 -.496E-04 0.272E+01 0.803E+02 0.238E+01 -.342E+01 -.881E+02 -.171E+01 0.727E+00 0.770E+01 -.651E+00 0.576E-04 -.111E-03 0.496E-04 0.272E+01 -.803E+02 0.238E+01 -.342E+01 0.881E+02 -.171E+01 0.727E+00 -.770E+01 -.651E+00 0.576E-04 0.111E-03 0.496E-04 -.272E+01 -.803E+02 -.238E+01 0.342E+01 0.881E+02 0.171E+01 -.727E+00 -.770E+01 0.651E+00 -.576E-04 0.111E-03 -.496E-04 0.467E+02 -.114E+02 0.216E+02 -.536E+02 0.132E+02 -.254E+02 0.681E+01 -.185E+01 0.381E+01 0.302E-03 -.312E-03 -.984E-05 -.467E+02 -.114E+02 -.216E+02 0.536E+02 0.132E+02 0.254E+02 -.681E+01 -.185E+01 -.381E+01 -.302E-03 -.311E-03 0.984E-05 -.467E+02 0.114E+02 -.216E+02 0.536E+02 -.132E+02 0.254E+02 -.681E+01 0.185E+01 -.381E+01 -.302E-03 0.312E-03 0.984E-05 0.467E+02 0.114E+02 0.216E+02 -.536E+02 -.132E+02 -.254E+02 0.681E+01 0.185E+01 0.381E+01 0.302E-03 0.311E-03 -.984E-05 -.596E+02 0.648E-06 0.151E+02 0.667E+02 -.125E-05 -.176E+02 -.710E+01 0.212E-21 0.245E+01 0.172E-03 0.319E-07 -.165E-04 0.596E+02 -.648E-06 -.151E+02 -.667E+02 0.125E-05 0.176E+02 0.710E+01 -.212E-21 -.245E+01 -.172E-03 -.319E-07 0.165E-04 0.135E+02 0.913E-07 -.803E+02 -.139E+02 -.946E-07 0.885E+02 0.444E+00 -.424E-21 -.815E+01 0.317E-03 0.175E-07 0.127E-03 -.135E+02 -.913E-07 0.803E+02 0.139E+02 0.946E-07 -.885E+02 -.444E+00 0.424E-21 0.815E+01 -.317E-03 -.175E-07 -.127E-03 ----------------------------------------------------------------------------------------------- 0.872E-10 -.227E-09 -.361E-09 -.357E-12 -.660E-12 0.384E-12 -.977E-14 -.155E-14 -.195E-13 -.549E-12 0.961E-10 0.217E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45945 0.00000 3.87272 -0.003604 -0.000000 -0.000733 5.53963 0.00000 5.48680 0.003604 -0.000000 0.000733 2.91391 0.00000 8.86439 0.005761 -0.000000 0.011827 16.08517 0.00000 0.49514 -0.005761 -0.000000 -0.011827 23.04155 4.92321 7.78818 0.006582 0.001990 -0.005509 15.89469 4.92321 1.32770 -0.006582 0.001990 0.005509 5.92611 3.09013 1.44953 -0.006582 -0.001990 0.005509 13.07297 3.09013 7.91000 0.006582 -0.001990 -0.005509 9.49954 0.00000 4.67976 -0.000000 -0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.51525 4.00667 4.74068 -0.000000 -0.000000 -0.000000 14.48383 4.00667 4.61885 -0.000000 -0.000000 -0.000000 19.73936 4.01250 2.13393 -0.005297 0.000953 -0.000254 19.19688 4.01250 6.98195 0.005297 0.000953 0.000254 9.22830 4.00084 7.10378 0.005297 -0.000953 0.000254 9.77078 4.00084 2.25575 -0.005297 -0.000953 -0.000254 21.36944 5.26577 4.70156 0.009364 0.000331 0.005291 17.56680 5.26577 4.41433 -0.009364 0.000331 -0.005291 7.59822 2.74756 4.53615 -0.009364 -0.000331 -0.005291 11.40086 2.74756 4.82338 0.009364 -0.000331 0.005291 17.06964 2.75441 9.27658 -0.030494 -0.022463 0.014970 21.86661 2.75441 -0.16070 0.030494 -0.022463 -0.014970 11.89803 5.25893 -0.03887 0.030494 0.022463 -0.014970 7.10106 5.25893 9.39840 -0.030494 0.022463 0.014970 3.93954 0.00000 2.53436 -0.010288 -0.000000 0.006060 15.05954 0.00000 6.82517 0.010288 -0.000000 -0.006060 2.22963 0.00000 5.74997 0.007436 -0.000000 0.010143 16.76945 0.00000 3.60956 -0.007436 -0.000000 -0.010143 23.48121 6.21828 1.00118 -0.006833 -0.001407 0.007705 15.45504 6.21828 8.11470 0.006833 -0.001407 -0.007705 5.48645 1.79506 8.23652 0.006833 0.001407 -0.007705 13.51263 1.79506 1.12300 -0.006833 0.001407 0.007705 20.47163 3.86465 8.56676 -0.014520 0.009082 -0.005037 18.46462 3.86465 0.54912 0.014520 0.009082 0.005037 8.49603 4.14869 0.67094 0.014520 -0.009082 0.005037 10.50305 4.14869 8.68858 -0.014520 -0.009082 -0.005037 20.96897 4.16255 3.80130 -0.007599 0.003704 0.006797 17.96728 4.16255 5.31458 0.007599 0.003704 -0.006797 7.99870 3.85079 5.43641 0.007599 -0.003704 -0.006797 11.00039 3.85079 3.92312 -0.007599 -0.003704 0.006797 20.78277 5.07442 6.04289 0.001991 -0.003099 -0.010847 18.15347 5.07442 3.07299 -0.001991 -0.003099 0.010847 8.18489 2.93892 3.19481 -0.001991 0.003099 0.010847 10.81419 2.93892 6.16472 0.001991 0.003099 -0.010847 20.92679 6.58186 4.11660 0.001355 -0.008374 -0.002174 18.00945 6.58186 4.99928 -0.001355 -0.008374 0.002174 8.04087 1.43148 5.12110 -0.001355 0.008374 0.002174 10.95821 1.43148 4.23843 0.001355 0.008374 -0.002174 20.40443 1.45299 8.86865 -0.004404 -0.004559 0.001265 18.53182 1.45299 0.24723 0.004404 -0.004559 -0.001265 8.56323 6.56035 0.36905 0.004404 0.004559 -0.001265 10.43585 6.56035 8.99048 -0.004404 0.004559 0.001265 21.33108 2.96058 1.21462 -0.017928 0.003679 0.028822 17.60516 2.96058 7.90127 0.017928 0.003679 -0.028822 7.63658 5.05276 8.02309 0.017928 -0.003679 -0.028822 11.36250 5.05276 1.33644 -0.017928 -0.003679 0.028822 22.85669 5.33647 4.81150 -0.014255 0.008106 -0.000236 16.07956 5.33647 4.30438 0.014255 0.008106 0.000236 6.11098 2.67687 4.42620 0.014255 -0.008106 0.000236 12.88811 2.67687 4.93333 -0.014255 -0.008106 -0.000236 3.39913 2.68873 0.10198 -0.006395 -0.003699 -0.000528 15.59995 2.68873 9.25755 0.006395 -0.003699 0.000528 25.56853 5.32460 9.13572 0.006395 0.003699 0.000528 13.36771 5.32460 -0.01984 -0.006395 0.003699 -0.000528 0.78797 0.00000 1.92257 -0.016264 -0.000000 0.008002 18.21111 0.00000 7.43695 0.016264 -0.000000 -0.008002 10.02074 0.00000 6.64372 0.003407 -0.000000 0.020170 8.97834 0.00000 2.71581 -0.003407 -0.000000 -0.020170 3.64826 2.72318 6.11080 0.002511 -0.006343 0.002050 15.35082 2.72318 3.24873 -0.002511 -0.006343 -0.002050 25.31940 5.29016 3.12690 -0.002511 0.006343 -0.002050 13.61684 5.29016 5.98898 0.002511 0.006343 0.002050 20.47134 5.83596 1.46904 -0.003385 -0.009128 0.000662 18.46490 5.83596 7.64684 0.003385 -0.009128 -0.000662 8.49632 2.17738 7.76867 0.003385 0.009128 -0.000662 10.50276 2.17738 1.59086 -0.003385 0.009128 0.000662 19.83012 2.17061 6.24057 0.023659 -0.027417 -0.003383 19.10612 2.17061 2.87531 -0.023659 -0.027417 0.003383 9.13754 5.84273 2.99714 -0.023659 0.027417 0.003383 9.86154 5.84273 6.36239 0.023659 0.027417 -0.003383 3.61658 3.00307 3.18763 0.017172 0.002323 0.014959 15.38250 3.00307 6.17190 -0.017172 0.002323 -0.014959 25.35109 5.01027 6.05007 -0.017172 -0.002323 -0.014959 13.58516 5.01027 3.06581 0.017172 -0.002323 0.014959 12.27749 0.00000 7.94726 -0.018261 -0.000000 -0.015777 6.72159 0.00000 1.41227 0.018261 -0.000000 0.015777 1.76137 0.00000 2.06638 -0.007610 -0.000000 0.016670 17.23771 0.00000 7.29315 0.007610 -0.000000 -0.016670 0.38746 0.00000 2.80806 -0.013934 -0.000000 -0.011556 18.61162 0.00000 6.55146 0.013934 -0.000000 0.011556 10.93311 0.00000 7.05517 -0.020981 -0.000000 -0.026788 8.06597 0.00000 2.30436 0.020981 -0.000000 0.026788 9.41780 0.00000 7.40582 0.008113 -0.000000 -0.006370 9.58129 0.00000 1.95370 -0.008113 -0.000000 0.006370 4.25901 2.42147 6.85049 0.004317 0.007692 0.011291 14.74007 2.42147 2.50904 -0.004317 0.007692 -0.011291 24.70865 5.59186 2.38722 -0.004317 -0.007692 -0.011291 14.22759 5.59186 6.72867 0.004317 -0.007692 0.011291 3.11221 1.92398 5.86981 0.002777 0.010583 0.009279 15.88687 1.92398 3.48972 -0.002777 0.010583 -0.009279 25.85545 6.08936 3.36789 -0.002777 -0.010583 -0.009279 13.08079 6.08936 5.74799 0.002777 -0.010583 0.009279 21.35957 5.78924 1.03782 0.008273 0.002666 -0.003663 17.57667 5.78924 8.07806 -0.008273 0.002666 0.003663 7.60809 2.22410 8.19988 -0.008273 -0.002666 0.003663 11.39099 2.22410 1.15965 0.008273 -0.002666 -0.003663 20.65882 6.27519 2.33415 -0.003650 0.008444 0.012364 18.27742 6.27519 6.78173 0.003650 0.008444 -0.012364 8.30884 1.73815 6.90355 0.003650 -0.008444 -0.012364 10.69024 1.73815 2.45598 -0.003650 -0.008444 0.012364 20.50995 2.05733 5.55053 -0.006267 0.022318 0.006787 18.42630 2.05733 3.56536 0.006267 0.022318 -0.006787 8.45771 5.95601 3.68718 0.006267 -0.022318 -0.006787 10.54137 5.95601 5.67235 -0.006267 -0.022318 0.006787 20.15167 1.68247 7.03838 0.011458 0.028285 -0.022432 18.78457 1.68247 2.07750 -0.011458 0.028285 0.022432 8.81599 6.33087 2.19932 -0.011458 -0.028285 0.022432 10.18309 6.33087 7.16021 0.011458 -0.028285 -0.022432 3.70030 2.02164 3.09887 0.001310 -0.008549 -0.002092 15.29878 2.02164 6.26066 -0.001310 -0.008549 0.002092 25.26736 5.99170 6.13883 -0.001310 0.008549 0.002092 13.66888 5.99170 2.97705 0.001310 0.008549 -0.002092 22.71414 3.21844 2.47370 -0.013916 -0.000335 -0.005362 16.22210 3.21844 6.64219 0.013916 -0.000335 0.005362 6.25352 4.79489 6.76401 0.013916 0.000335 0.005362 12.74556 4.79489 2.59552 -0.013916 0.000335 -0.005362 13.22452 0.00000 7.65192 0.012913 -0.000000 -0.001631 5.77456 0.00000 1.70761 -0.012913 -0.000000 0.001631 12.25083 0.00000 8.92741 0.019846 -0.000000 0.004895 6.74825 0.00000 0.43211 -0.019846 -0.000000 -0.004895 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8290708656 eV energy without entropy= -689.8290708656 energy(sigma->0) = -689.82907087 d Force = 0.1206076E-03[ 0.101E-04, 0.231E-03] d Energy = 0.1146427E-03 0.596E-05 d Force = 0.2419088E+00[ 0.241E+00, 0.242E+00] d Ewald = 0.1732986E+00 0.686E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.4342923E-03 (-0.8379057E-02) number of electron 560.0000005 magnetization augmentation part 35.0869146 magnetization free energy = -0.677536540521E+03 energy without entropy= -0.677536540521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1318268E-03 (-0.1944680E-03) number of electron 560.0000005 magnetization augmentation part 35.0881902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0636 1.0636 free energy = -0.677536672348E+03 energy without entropy= -0.677536672348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2781014E-04 (-0.6096009E-05) number of electron 560.0000005 magnetization augmentation part 35.0885030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 1.0692 1.7266 free energy = -0.677536644537E+03 energy without entropy= -0.677536644537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.8264607E-05 (-0.3185543E-05) number of electron 560.0000005 magnetization augmentation part 35.0885030 magnetization free energy = -0.677536636273E+03 energy without entropy= -0.677536636273E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5569 2 -35.5569 3 -35.1948 4 -35.1948 5 -35.0948 6 -35.0948 7 -35.0948 8 -35.0948 9 -39.1461 10 -39.2374 11 -39.0870 12 -39.0870 13 -39.0825 14 -39.0825 15 -39.0825 16 -39.0825 17 -95.1500 18 -95.1500 19 -95.1500 20 -95.1500 21 -94.8889 22 -94.8889 23 -94.8889 24 -94.8889 25 -93.8963 26 -93.8963 27 -93.3985 28 -93.3985 29 -93.2572 30 -93.2572 31 -93.2572 32 -93.2572 33 -74.4506 34 -74.4506 35 -74.4506 36 -74.4506 37 -74.6401 38 -74.6401 39 -74.6401 40 -74.6401 41 -74.6402 42 -74.6402 43 -74.6402 44 -74.6402 45 -74.8251 46 -74.8251 47 -74.8251 48 -74.8251 49 -74.6410 50 -74.6410 51 -74.6410 52 -74.6410 53 -74.5401 54 -74.5401 55 -74.5401 56 -74.5401 57 -74.7224 58 -74.7224 59 -74.7224 60 -74.7224 61 -74.2160 62 -74.2161 63 -74.2160 64 -74.2161 65 -75.2349 66 -75.2349 67 -74.8852 68 -74.8852 69 -75.1332 70 -75.1332 71 -75.1332 72 -75.1332 73 -74.8970 74 -74.8970 75 -74.8970 76 -74.8970 77 -75.3039 78 -75.3039 79 -75.3039 80 -75.3039 81 -75.1723 82 -75.1723 83 -75.1723 84 -75.1723 85 -75.0793 86 -75.0793 87 -38.7479 88 -38.7479 89 -39.1311 90 -39.1311 91 -38.0192 92 -38.0192 93 -38.9698 94 -38.9698 95 -38.2848 96 -38.2848 97 -38.2848 98 -38.2848 99 -38.6030 100 -38.6030 101 -38.6030 102 -38.6030 103 -38.3023 104 -38.3023 105 -38.3023 106 -38.3023 107 -38.5318 108 -38.5318 109 -38.5318 110 -38.5318 111 -39.0638 112 -39.0638 113 -39.0638 114 -39.0638 115 -38.7347 116 -38.7346 117 -38.7347 118 -38.7346 119 -38.6647 120 -38.6647 121 -38.6647 122 -38.6647 123 -38.5265 124 -38.5265 125 -38.5265 126 -38.5265 127 -38.5914 128 -38.5914 129 -38.7491 130 -38.7491 E-fermi : -0.2722 XC(G=0): -8.5164 alpha+bet : -7.6884 Fermi energy: -0.2721626962 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2725 2.00000 2 -28.2725 2.00000 3 -27.9272 2.00000 4 -27.9271 2.00000 5 -27.8227 2.00000 6 -27.8226 2.00000 7 -27.8166 2.00000 8 -27.8165 2.00000 9 -23.5666 2.00000 10 -23.5578 2.00000 11 -23.5026 2.00000 12 -23.4996 2.00000 13 -23.2944 2.00000 14 -23.2887 2.00000 15 -23.2337 2.00000 16 -23.2293 2.00000 17 -20.0908 2.00000 18 -20.0690 2.00000 19 -20.0089 2.00000 20 -19.9947 2.00000 21 -19.9499 2.00000 22 -19.9290 2.00000 23 -19.9268 2.00000 24 -19.9228 2.00000 25 -19.8579 2.00000 26 -19.8466 2.00000 27 -19.8414 2.00000 28 -19.8371 2.00000 29 -19.7411 2.00000 30 -19.7379 2.00000 31 -19.7107 2.00000 32 -19.7073 2.00000 33 -19.6989 2.00000 34 -19.6876 2.00000 35 -19.6802 2.00000 36 -19.6768 2.00000 37 -19.4280 2.00000 38 -19.3802 2.00000 39 -19.3799 2.00000 40 -19.3691 2.00000 41 -19.3313 2.00000 42 -19.3304 2.00000 43 -19.3215 2.00000 44 -19.3168 2.00000 45 -19.2968 2.00000 46 -19.2934 2.00000 47 -19.2376 2.00000 48 -19.2299 2.00000 49 -19.2114 2.00000 50 -19.1680 2.00000 51 -19.1363 2.00000 52 -19.1157 2.00000 53 -19.1119 2.00000 54 -19.1001 2.00000 55 -19.0540 2.00000 56 -19.0513 2.00000 57 -19.0509 2.00000 58 -19.0356 2.00000 59 -19.0024 2.00000 60 -18.9798 2.00000 61 -18.9435 2.00000 62 -18.9175 2.00000 63 -13.5438 2.00000 64 -13.5425 2.00000 65 -13.0079 2.00000 66 -13.0016 2.00000 67 -12.9660 2.00000 68 -12.9629 2.00000 69 -12.8672 2.00000 70 -12.8639 2.00000 71 -11.7749 2.00000 72 -11.7748 2.00000 73 -11.7715 2.00000 74 -11.7698 2.00000 75 -11.7452 2.00000 76 -11.7451 2.00000 77 -11.4589 2.00000 78 -11.4558 2.00000 79 -11.4297 2.00000 80 -11.4261 2.00000 81 -11.4188 2.00000 82 -11.4187 2.00000 83 -11.3963 2.00000 84 -11.3900 2.00000 85 -11.3660 2.00000 86 -11.3617 2.00000 87 -11.3363 2.00000 88 -11.3327 2.00000 89 -11.3101 2.00000 90 -11.3069 2.00000 91 -11.3059 2.00000 92 -11.3058 2.00000 93 -11.2943 2.00000 94 -11.2929 2.00000 95 -9.6192 2.00000 96 -9.4522 2.00000 97 -9.4150 2.00000 98 -9.2819 2.00000 99 -9.2477 2.00000 100 -9.0432 2.00000 101 -9.0332 2.00000 102 -8.8806 2.00000 103 -8.1287 2.00000 104 -8.0115 2.00000 105 -7.9012 2.00000 106 -7.8773 2.00000 107 -7.8620 2.00000 108 -7.8455 2.00000 109 -7.8015 2.00000 110 -7.7969 2.00000 111 -7.7592 2.00000 112 -7.6862 2.00000 113 -7.6691 2.00000 114 -7.6559 2.00000 115 -7.6233 2.00000 116 -7.5939 2.00000 117 -7.5799 2.00000 118 -7.5545 2.00000 119 -7.5101 2.00000 120 -7.5058 2.00000 121 -7.4393 2.00000 122 -7.3616 2.00000 123 -7.3507 2.00000 124 -7.2320 2.00000 125 -7.1573 2.00000 126 -7.1515 2.00000 127 -7.1227 2.00000 128 -7.0562 2.00000 129 -6.9444 2.00000 130 -6.9060 2.00000 131 -6.8082 2.00000 132 -6.7998 2.00000 133 -6.7566 2.00000 134 -6.7494 2.00000 135 -6.7007 2.00000 136 -6.6560 2.00000 137 -6.5713 2.00000 138 -6.5442 2.00000 139 -6.5342 2.00000 140 -6.4231 2.00000 141 -6.4126 2.00000 142 -6.4000 2.00000 143 -6.2734 2.00000 144 -6.2661 2.00000 145 -6.1198 2.00000 146 -6.1163 2.00000 147 -5.9283 2.00000 148 -5.8889 2.00000 149 -5.5248 2.00000 150 -5.4887 2.00000 151 -5.3462 2.00000 152 -5.3239 2.00000 153 -5.1233 2.00000 154 -5.0926 2.00000 155 -5.0731 2.00000 156 -5.0154 2.00000 157 -5.0020 2.00000 158 -4.8436 2.00000 159 -4.7472 2.00000 160 -4.7224 2.00000 161 -4.7062 2.00000 162 -4.6086 2.00000 163 -4.5924 2.00000 164 -4.5486 2.00000 165 -4.5072 2.00000 166 -4.4801 2.00000 167 -4.3257 2.00000 168 -4.3104 2.00000 169 -3.9499 2.00000 170 -3.8710 2.00000 171 -3.8435 2.00000 172 -3.7977 2.00000 173 -3.7758 2.00000 174 -3.7551 2.00000 175 -3.6706 2.00000 176 -3.6414 2.00000 177 -3.6271 2.00000 178 -3.6079 2.00000 179 -3.5638 2.00000 180 -3.5165 2.00000 181 -3.4350 2.00000 182 -3.4343 2.00000 183 -3.4295 2.00000 184 -3.3982 2.00000 185 -3.3566 2.00000 186 -3.3442 2.00000 187 -3.3121 2.00000 188 -3.2904 2.00000 189 -3.2869 2.00000 190 -3.2620 2.00000 191 -3.1951 2.00000 192 -3.1586 2.00000 193 -3.1343 2.00000 194 -3.1115 2.00000 195 -3.0831 2.00000 196 -3.0103 2.00000 197 -3.0039 2.00000 198 -2.9860 2.00000 199 -2.9714 2.00000 200 -2.9200 2.00000 201 -2.9050 2.00000 202 -2.8249 2.00000 203 -2.7795 2.00000 204 -2.7666 2.00000 205 -2.7586 2.00000 206 -2.7320 2.00000 207 -2.7081 2.00000 208 -2.6893 2.00000 209 -2.5792 2.00000 210 -2.5633 2.00000 211 -2.4626 2.00000 212 -2.4345 2.00000 213 -2.4213 2.00000 214 -2.4193 2.00000 215 -2.3472 2.00000 216 -2.3208 2.00000 217 -2.3125 2.00000 218 -2.2676 2.00000 219 -2.2321 2.00000 220 -2.1760 2.00000 221 -2.1118 2.00000 222 -2.1052 2.00000 223 -2.0906 2.00000 224 -1.9729 2.00000 225 -1.9677 2.00000 226 -1.9553 2.00000 227 -1.9437 2.00000 228 -1.9260 2.00000 229 -1.7181 2.00000 230 -1.7144 2.00000 231 -1.7066 2.00000 232 -1.6879 2.00000 233 -1.6535 2.00000 234 -1.6500 2.00000 235 -1.5786 2.00000 236 -1.5491 2.00000 237 -1.4560 2.00000 238 -1.4425 2.00000 239 -1.4327 2.00000 240 -1.3716 2.00000 241 -1.3449 2.00000 242 -1.3369 2.00000 243 -1.3291 2.00000 244 -1.3257 2.00000 245 -1.3128 2.00000 246 -1.2609 2.00000 247 -1.2508 2.00000 248 -1.2387 2.00000 249 -1.2306 2.00000 250 -1.1912 2.00000 251 -1.1686 2.00000 252 -1.1504 2.00000 253 -1.1376 2.00000 254 -1.1114 2.00000 255 -1.1036 2.00000 256 -1.0971 2.00000 257 -1.0737 2.00000 258 -1.0735 2.00000 259 -1.0608 2.00000 260 -1.0549 2.00000 261 -1.0240 2.00000 262 -1.0161 2.00000 263 -1.0108 2.00000 264 -1.0025 2.00000 265 -1.0019 2.00000 266 -0.9909 2.00000 267 -0.9380 2.00000 268 -0.9231 2.00000 269 -0.9023 2.00000 270 -0.8898 2.00000 271 -0.8483 2.00000 272 -0.8426 2.00000 273 -0.8379 2.00000 274 -0.8291 2.00000 275 -0.7522 2.00000 276 -0.7431 2.00000 277 -0.7281 2.00000 278 -0.7170 2.00000 279 -0.5226 2.00000 280 -0.5137 2.00000 281 4.4274 0.00000 282 5.5621 0.00000 283 5.7377 0.00000 284 6.0739 0.00000 285 6.1757 0.00000 286 6.3262 0.00000 287 6.3953 0.00000 288 6.4376 0.00000 289 6.5819 0.00000 290 6.6842 0.00000 291 6.7816 0.00000 292 6.8806 0.00000 293 6.9424 0.00000 294 6.9765 0.00000 295 7.1113 0.00000 296 7.1164 0.00000 297 7.1215 0.00000 298 7.2195 0.00000 299 7.3203 0.00000 300 7.4222 0.00000 301 7.4516 0.00000 302 7.4843 0.00000 303 7.5351 0.00000 304 7.5531 0.00000 305 7.5544 0.00000 306 7.5644 0.00000 307 7.5854 0.00000 308 7.6965 0.00000 309 7.7040 0.00000 310 7.7485 0.00000 311 7.7871 0.00000 312 7.7928 0.00000 313 7.8294 0.00000 314 7.9120 0.00000 315 7.9178 0.00000 316 7.9269 0.00000 317 7.9556 0.00000 318 7.9610 0.00000 319 7.9894 0.00000 320 8.0169 0.00000 321 8.0418 0.00000 322 8.0572 0.00000 323 8.1075 0.00000 324 8.1667 0.00000 325 8.2258 0.00000 326 8.2315 0.00000 327 8.2368 0.00000 328 8.2823 0.00000 329 8.3416 0.00000 330 8.3739 0.00000 331 8.4153 0.00000 332 8.4550 0.00000 333 8.4713 0.00000 334 8.4849 0.00000 335 8.4905 0.00000 336 8.5212 0.00000 337 8.5598 0.00000 338 8.5741 0.00000 339 8.6584 0.00000 340 8.6788 0.00000 341 8.6918 0.00000 342 8.7169 0.00000 343 8.7304 0.00000 344 8.7536 0.00000 345 8.7706 0.00000 346 8.8274 0.00000 347 8.8463 0.00000 348 8.8840 0.00000 349 8.9056 0.00000 350 8.9912 0.00000 351 9.0213 0.00000 352 9.0431 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2725 2.00000 2 -28.2725 2.00000 3 -27.9271 2.00000 4 -27.9271 2.00000 5 -27.8227 2.00000 6 -27.8227 2.00000 7 -27.8166 2.00000 8 -27.8166 2.00000 9 -23.5659 2.00000 10 -23.5586 2.00000 11 -23.5034 2.00000 12 -23.4988 2.00000 13 -23.2948 2.00000 14 -23.2883 2.00000 15 -23.2333 2.00000 16 -23.2297 2.00000 17 -20.0907 2.00000 18 -20.0686 2.00000 19 -20.0092 2.00000 20 -19.9960 2.00000 21 -19.9451 2.00000 22 -19.9337 2.00000 23 -19.9275 2.00000 24 -19.9201 2.00000 25 -19.8593 2.00000 26 -19.8472 2.00000 27 -19.8398 2.00000 28 -19.8384 2.00000 29 -19.7397 2.00000 30 -19.7391 2.00000 31 -19.7143 2.00000 32 -19.7043 2.00000 33 -19.6957 2.00000 34 -19.6880 2.00000 35 -19.6840 2.00000 36 -19.6746 2.00000 37 -19.4259 2.00000 38 -19.3821 2.00000 39 -19.3802 2.00000 40 -19.3705 2.00000 41 -19.3354 2.00000 42 -19.3263 2.00000 43 -19.3197 2.00000 44 -19.3192 2.00000 45 -19.2969 2.00000 46 -19.2908 2.00000 47 -19.2440 2.00000 48 -19.2268 2.00000 49 -19.2036 2.00000 50 -19.1737 2.00000 51 -19.1349 2.00000 52 -19.1158 2.00000 53 -19.1114 2.00000 54 -19.1013 2.00000 55 -19.0538 2.00000 56 -19.0514 2.00000 57 -19.0513 2.00000 58 -19.0350 2.00000 59 -19.0025 2.00000 60 -18.9797 2.00000 61 -18.9435 2.00000 62 -18.9177 2.00000 63 -13.5432 2.00000 64 -13.5431 2.00000 65 -13.0052 2.00000 66 -13.0046 2.00000 67 -12.9646 2.00000 68 -12.9642 2.00000 69 -12.8656 2.00000 70 -12.8652 2.00000 71 -11.7751 2.00000 72 -11.7747 2.00000 73 -11.7710 2.00000 74 -11.7703 2.00000 75 -11.7452 2.00000 76 -11.7451 2.00000 77 -11.4575 2.00000 78 -11.4573 2.00000 79 -11.4291 2.00000 80 -11.4288 2.00000 81 -11.4179 2.00000 82 -11.4175 2.00000 83 -11.3935 2.00000 84 -11.3935 2.00000 85 -11.3637 2.00000 86 -11.3636 2.00000 87 -11.3345 2.00000 88 -11.3344 2.00000 89 -11.3089 2.00000 90 -11.3085 2.00000 91 -11.3059 2.00000 92 -11.3058 2.00000 93 -11.2936 2.00000 94 -11.2936 2.00000 95 -9.6059 2.00000 96 -9.4887 2.00000 97 -9.3985 2.00000 98 -9.2867 2.00000 99 -9.2121 2.00000 100 -9.0974 2.00000 101 -8.9974 2.00000 102 -8.8884 2.00000 103 -8.1209 2.00000 104 -8.0130 2.00000 105 -7.9440 2.00000 106 -7.8629 2.00000 107 -7.8438 2.00000 108 -7.8382 2.00000 109 -7.8007 2.00000 110 -7.7996 2.00000 111 -7.7372 2.00000 112 -7.7326 2.00000 113 -7.6335 2.00000 114 -7.6278 2.00000 115 -7.6236 2.00000 116 -7.6074 2.00000 117 -7.5787 2.00000 118 -7.5714 2.00000 119 -7.5120 2.00000 120 -7.5032 2.00000 121 -7.4277 2.00000 122 -7.3771 2.00000 123 -7.3066 2.00000 124 -7.2446 2.00000 125 -7.2014 2.00000 126 -7.1516 2.00000 127 -7.1261 2.00000 128 -7.1120 2.00000 129 -6.8900 2.00000 130 -6.8751 2.00000 131 -6.8412 2.00000 132 -6.7998 2.00000 133 -6.7488 2.00000 134 -6.7066 2.00000 135 -6.7038 2.00000 136 -6.6548 2.00000 137 -6.6041 2.00000 138 -6.5684 2.00000 139 -6.5131 2.00000 140 -6.4279 2.00000 141 -6.4086 2.00000 142 -6.4024 2.00000 143 -6.2698 2.00000 144 -6.2675 2.00000 145 -6.1263 2.00000 146 -6.1078 2.00000 147 -5.9203 2.00000 148 -5.8973 2.00000 149 -5.5128 2.00000 150 -5.4972 2.00000 151 -5.3647 2.00000 152 -5.3203 2.00000 153 -5.1119 2.00000 154 -5.0917 2.00000 155 -5.0730 2.00000 156 -5.0332 2.00000 157 -4.9284 2.00000 158 -4.8991 2.00000 159 -4.7464 2.00000 160 -4.7433 2.00000 161 -4.6426 2.00000 162 -4.6209 2.00000 163 -4.5884 2.00000 164 -4.5694 2.00000 165 -4.5063 2.00000 166 -4.4966 2.00000 167 -4.3328 2.00000 168 -4.3075 2.00000 169 -3.9604 2.00000 170 -3.8858 2.00000 171 -3.8232 2.00000 172 -3.7962 2.00000 173 -3.7731 2.00000 174 -3.7442 2.00000 175 -3.6921 2.00000 176 -3.6718 2.00000 177 -3.6040 2.00000 178 -3.5968 2.00000 179 -3.5637 2.00000 180 -3.5409 2.00000 181 -3.4404 2.00000 182 -3.4318 2.00000 183 -3.4065 2.00000 184 -3.3877 2.00000 185 -3.3418 2.00000 186 -3.3400 2.00000 187 -3.3214 2.00000 188 -3.3115 2.00000 189 -3.2722 2.00000 190 -3.2617 2.00000 191 -3.2069 2.00000 192 -3.1313 2.00000 193 -3.1293 2.00000 194 -3.0973 2.00000 195 -3.0776 2.00000 196 -3.0511 2.00000 197 -3.0419 2.00000 198 -3.0061 2.00000 199 -2.9496 2.00000 200 -2.8993 2.00000 201 -2.8629 2.00000 202 -2.8502 2.00000 203 -2.7657 2.00000 204 -2.7655 2.00000 205 -2.7447 2.00000 206 -2.7375 2.00000 207 -2.7084 2.00000 208 -2.6939 2.00000 209 -2.5886 2.00000 210 -2.5566 2.00000 211 -2.4565 2.00000 212 -2.4532 2.00000 213 -2.4025 2.00000 214 -2.3962 2.00000 215 -2.3570 2.00000 216 -2.3225 2.00000 217 -2.3140 2.00000 218 -2.2954 2.00000 219 -2.2504 2.00000 220 -2.1476 2.00000 221 -2.1270 2.00000 222 -2.0952 2.00000 223 -2.0789 2.00000 224 -1.9770 2.00000 225 -1.9736 2.00000 226 -1.9558 2.00000 227 -1.9483 2.00000 228 -1.9338 2.00000 229 -1.7181 2.00000 230 -1.7151 2.00000 231 -1.6929 2.00000 232 -1.6787 2.00000 233 -1.6699 2.00000 234 -1.6214 2.00000 235 -1.5693 2.00000 236 -1.5689 2.00000 237 -1.4655 2.00000 238 -1.4522 2.00000 239 -1.4210 2.00000 240 -1.3684 2.00000 241 -1.3650 2.00000 242 -1.3386 2.00000 243 -1.3153 2.00000 244 -1.3112 2.00000 245 -1.3025 2.00000 246 -1.2822 2.00000 247 -1.2571 2.00000 248 -1.2427 2.00000 249 -1.2208 2.00000 250 -1.1903 2.00000 251 -1.1753 2.00000 252 -1.1543 2.00000 253 -1.1415 2.00000 254 -1.1334 2.00000 255 -1.1055 2.00000 256 -1.0981 2.00000 257 -1.0787 2.00000 258 -1.0667 2.00000 259 -1.0618 2.00000 260 -1.0343 2.00000 261 -1.0333 2.00000 262 -1.0095 2.00000 263 -0.9990 2.00000 264 -0.9958 2.00000 265 -0.9769 2.00000 266 -0.9602 2.00000 267 -0.9507 2.00000 268 -0.9428 2.00000 269 -0.9114 2.00000 270 -0.9028 2.00000 271 -0.8767 2.00000 272 -0.8452 2.00000 273 -0.8399 2.00000 274 -0.8232 2.00000 275 -0.7677 2.00000 276 -0.7320 2.00000 277 -0.7230 2.00000 278 -0.6929 2.00000 279 -0.5312 2.00000 280 -0.5210 2.00000 281 4.7781 0.00000 282 4.9392 0.00000 283 5.8552 0.00000 284 5.9291 0.00000 285 6.2277 0.00000 286 6.3863 0.00000 287 6.4128 0.00000 288 6.4770 0.00000 289 6.6432 0.00000 290 6.7449 0.00000 291 6.8967 0.00000 292 6.9623 0.00000 293 7.0246 0.00000 294 7.0362 0.00000 295 7.0370 0.00000 296 7.1552 0.00000 297 7.1816 0.00000 298 7.2944 0.00000 299 7.3037 0.00000 300 7.3206 0.00000 301 7.3907 0.00000 302 7.3930 0.00000 303 7.4957 0.00000 304 7.5432 0.00000 305 7.5694 0.00000 306 7.6200 0.00000 307 7.6438 0.00000 308 7.6512 0.00000 309 7.6717 0.00000 310 7.7197 0.00000 311 7.7390 0.00000 312 7.7746 0.00000 313 7.8038 0.00000 314 7.8265 0.00000 315 7.8642 0.00000 316 7.9092 0.00000 317 7.9263 0.00000 318 7.9769 0.00000 319 7.9933 0.00000 320 8.0263 0.00000 321 8.0540 0.00000 322 8.1184 0.00000 323 8.1212 0.00000 324 8.1624 0.00000 325 8.2252 0.00000 326 8.2340 0.00000 327 8.2661 0.00000 328 8.2665 0.00000 329 8.3292 0.00000 330 8.3371 0.00000 331 8.3529 0.00000 332 8.3910 0.00000 333 8.4364 0.00000 334 8.4679 0.00000 335 8.5326 0.00000 336 8.5534 0.00000 337 8.5535 0.00000 338 8.5944 0.00000 339 8.6492 0.00000 340 8.6926 0.00000 341 8.7124 0.00000 342 8.7235 0.00000 343 8.7437 0.00000 344 8.7591 0.00000 345 8.7625 0.00000 346 8.8217 0.00000 347 8.8780 0.00000 348 8.9200 0.00000 349 8.9292 0.00000 350 8.9596 0.00000 351 8.9908 0.00000 352 9.0180 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2725 2.00000 2 -28.2725 2.00000 3 -27.9271 2.00000 4 -27.9271 2.00000 5 -27.8227 2.00000 6 -27.8226 2.00000 7 -27.8166 2.00000 8 -27.8165 2.00000 9 -23.5652 2.00000 10 -23.5593 2.00000 11 -23.5042 2.00000 12 -23.4980 2.00000 13 -23.2952 2.00000 14 -23.2878 2.00000 15 -23.2329 2.00000 16 -23.2301 2.00000 17 -20.0910 2.00000 18 -20.0689 2.00000 19 -20.0088 2.00000 20 -19.9943 2.00000 21 -19.9391 2.00000 22 -19.9340 2.00000 23 -19.9333 2.00000 24 -19.9222 2.00000 25 -19.8614 2.00000 26 -19.8424 2.00000 27 -19.8421 2.00000 28 -19.8386 2.00000 29 -19.7405 2.00000 30 -19.7378 2.00000 31 -19.7163 2.00000 32 -19.6989 2.00000 33 -19.6959 2.00000 34 -19.6920 2.00000 35 -19.6847 2.00000 36 -19.6730 2.00000 37 -19.4240 2.00000 38 -19.3835 2.00000 39 -19.3807 2.00000 40 -19.3715 2.00000 41 -19.3399 2.00000 42 -19.3226 2.00000 43 -19.3212 2.00000 44 -19.3173 2.00000 45 -19.2973 2.00000 46 -19.2891 2.00000 47 -19.2496 2.00000 48 -19.2190 2.00000 49 -19.1993 2.00000 50 -19.1801 2.00000 51 -19.1362 2.00000 52 -19.1163 2.00000 53 -19.1104 2.00000 54 -19.1008 2.00000 55 -19.0536 2.00000 56 -19.0520 2.00000 57 -19.0516 2.00000 58 -19.0341 2.00000 59 -19.0025 2.00000 60 -18.9795 2.00000 61 -18.9435 2.00000 62 -18.9179 2.00000 63 -13.5437 2.00000 64 -13.5425 2.00000 65 -13.0078 2.00000 66 -13.0019 2.00000 67 -12.9656 2.00000 68 -12.9630 2.00000 69 -12.8674 2.00000 70 -12.8634 2.00000 71 -11.7754 2.00000 72 -11.7746 2.00000 73 -11.7708 2.00000 74 -11.7705 2.00000 75 -11.7453 2.00000 76 -11.7450 2.00000 77 -11.4587 2.00000 78 -11.4559 2.00000 79 -11.4294 2.00000 80 -11.4269 2.00000 81 -11.4195 2.00000 82 -11.4182 2.00000 83 -11.3967 2.00000 84 -11.3895 2.00000 85 -11.3657 2.00000 86 -11.3625 2.00000 87 -11.3365 2.00000 88 -11.3325 2.00000 89 -11.3104 2.00000 90 -11.3065 2.00000 91 -11.3064 2.00000 92 -11.3055 2.00000 93 -11.2944 2.00000 94 -11.2930 2.00000 95 -9.6196 2.00000 96 -9.4460 2.00000 97 -9.4057 2.00000 98 -9.2628 2.00000 99 -9.2581 2.00000 100 -9.0766 2.00000 101 -9.0638 2.00000 102 -8.8369 2.00000 103 -8.1223 2.00000 104 -8.0193 2.00000 105 -7.9178 2.00000 106 -7.8919 2.00000 107 -7.8529 2.00000 108 -7.8371 2.00000 109 -7.8162 2.00000 110 -7.7946 2.00000 111 -7.7545 2.00000 112 -7.6670 2.00000 113 -7.6526 2.00000 114 -7.6476 2.00000 115 -7.6134 2.00000 116 -7.6013 2.00000 117 -7.5739 2.00000 118 -7.5625 2.00000 119 -7.5097 2.00000 120 -7.4866 2.00000 121 -7.4246 2.00000 122 -7.4037 2.00000 123 -7.3563 2.00000 124 -7.2492 2.00000 125 -7.1576 2.00000 126 -7.1472 2.00000 127 -7.1286 2.00000 128 -7.0595 2.00000 129 -6.9805 2.00000 130 -6.9155 2.00000 131 -6.7732 2.00000 132 -6.7681 2.00000 133 -6.7587 2.00000 134 -6.7176 2.00000 135 -6.6769 2.00000 136 -6.6735 2.00000 137 -6.6088 2.00000 138 -6.5849 2.00000 139 -6.5156 2.00000 140 -6.4181 2.00000 141 -6.4097 2.00000 142 -6.3953 2.00000 143 -6.2777 2.00000 144 -6.2624 2.00000 145 -6.1357 2.00000 146 -6.0962 2.00000 147 -5.9124 2.00000 148 -5.9061 2.00000 149 -5.5451 2.00000 150 -5.4470 2.00000 151 -5.3849 2.00000 152 -5.3169 2.00000 153 -5.1203 2.00000 154 -5.1118 2.00000 155 -5.0441 2.00000 156 -5.0268 2.00000 157 -4.9544 2.00000 158 -4.8534 2.00000 159 -4.7830 2.00000 160 -4.7407 2.00000 161 -4.6607 2.00000 162 -4.6049 2.00000 163 -4.5875 2.00000 164 -4.5438 2.00000 165 -4.5191 2.00000 166 -4.5047 2.00000 167 -4.3373 2.00000 168 -4.3053 2.00000 169 -3.9764 2.00000 170 -3.8645 2.00000 171 -3.8438 2.00000 172 -3.7981 2.00000 173 -3.7653 2.00000 174 -3.7587 2.00000 175 -3.6601 2.00000 176 -3.6445 2.00000 177 -3.6383 2.00000 178 -3.5800 2.00000 179 -3.5675 2.00000 180 -3.5499 2.00000 181 -3.4691 2.00000 182 -3.4194 2.00000 183 -3.4115 2.00000 184 -3.3889 2.00000 185 -3.3548 2.00000 186 -3.3327 2.00000 187 -3.3163 2.00000 188 -3.2963 2.00000 189 -3.2739 2.00000 190 -3.2532 2.00000 191 -3.2032 2.00000 192 -3.1676 2.00000 193 -3.1341 2.00000 194 -3.1021 2.00000 195 -3.0580 2.00000 196 -3.0371 2.00000 197 -3.0307 2.00000 198 -2.9794 2.00000 199 -2.9605 2.00000 200 -2.8967 2.00000 201 -2.8736 2.00000 202 -2.8230 2.00000 203 -2.7696 2.00000 204 -2.7660 2.00000 205 -2.7624 2.00000 206 -2.7300 2.00000 207 -2.7300 2.00000 208 -2.6797 2.00000 209 -2.6005 2.00000 210 -2.5483 2.00000 211 -2.4823 2.00000 212 -2.4362 2.00000 213 -2.3907 2.00000 214 -2.3880 2.00000 215 -2.3830 2.00000 216 -2.3187 2.00000 217 -2.3175 2.00000 218 -2.2551 2.00000 219 -2.2213 2.00000 220 -2.1924 2.00000 221 -2.1053 2.00000 222 -2.0976 2.00000 223 -2.0960 2.00000 224 -1.9832 2.00000 225 -1.9823 2.00000 226 -1.9704 2.00000 227 -1.9492 2.00000 228 -1.9272 2.00000 229 -1.7149 2.00000 230 -1.7082 2.00000 231 -1.6929 2.00000 232 -1.6802 2.00000 233 -1.6741 2.00000 234 -1.6208 2.00000 235 -1.5712 2.00000 236 -1.5623 2.00000 237 -1.4525 2.00000 238 -1.4474 2.00000 239 -1.4429 2.00000 240 -1.3890 2.00000 241 -1.3714 2.00000 242 -1.3336 2.00000 243 -1.3221 2.00000 244 -1.3166 2.00000 245 -1.3025 2.00000 246 -1.2890 2.00000 247 -1.2401 2.00000 248 -1.2201 2.00000 249 -1.2094 2.00000 250 -1.1963 2.00000 251 -1.1842 2.00000 252 -1.1508 2.00000 253 -1.1440 2.00000 254 -1.1320 2.00000 255 -1.0929 2.00000 256 -1.0822 2.00000 257 -1.0788 2.00000 258 -1.0755 2.00000 259 -1.0714 2.00000 260 -1.0577 2.00000 261 -1.0332 2.00000 262 -1.0323 2.00000 263 -1.0045 2.00000 264 -0.9730 2.00000 265 -0.9663 2.00000 266 -0.9648 2.00000 267 -0.9573 2.00000 268 -0.9248 2.00000 269 -0.8988 2.00000 270 -0.8946 2.00000 271 -0.8786 2.00000 272 -0.8698 2.00000 273 -0.8392 2.00000 274 -0.8264 2.00000 275 -0.7649 2.00000 276 -0.7384 2.00000 277 -0.7205 2.00000 278 -0.6976 2.00000 279 -0.5281 2.00000 280 -0.5155 2.00000 281 4.9708 0.00000 282 5.1301 0.00000 283 5.2149 0.00000 284 5.7516 0.00000 285 6.3305 0.00000 286 6.3811 0.00000 287 6.5924 0.00000 288 6.6607 0.00000 289 6.7671 0.00000 290 6.8195 0.00000 291 6.8507 0.00000 292 6.9153 0.00000 293 7.0327 0.00000 294 7.1065 0.00000 295 7.1289 0.00000 296 7.1441 0.00000 297 7.1611 0.00000 298 7.1974 0.00000 299 7.2445 0.00000 300 7.2788 0.00000 301 7.3503 0.00000 302 7.4949 0.00000 303 7.5084 0.00000 304 7.5601 0.00000 305 7.5944 0.00000 306 7.6216 0.00000 307 7.6560 0.00000 308 7.6711 0.00000 309 7.6959 0.00000 310 7.6963 0.00000 311 7.7626 0.00000 312 7.7687 0.00000 313 7.7980 0.00000 314 7.8289 0.00000 315 7.8404 0.00000 316 7.8925 0.00000 317 7.8983 0.00000 318 7.9077 0.00000 319 7.9097 0.00000 320 8.0152 0.00000 321 8.0344 0.00000 322 8.0840 0.00000 323 8.1774 0.00000 324 8.2025 0.00000 325 8.2054 0.00000 326 8.2391 0.00000 327 8.2596 0.00000 328 8.2596 0.00000 329 8.3527 0.00000 330 8.3904 0.00000 331 8.4048 0.00000 332 8.4372 0.00000 333 8.4413 0.00000 334 8.4984 0.00000 335 8.5131 0.00000 336 8.5150 0.00000 337 8.5421 0.00000 338 8.5702 0.00000 339 8.6114 0.00000 340 8.6159 0.00000 341 8.6456 0.00000 342 8.6570 0.00000 343 8.6921 0.00000 344 8.7852 0.00000 345 8.7924 0.00000 346 8.8101 0.00000 347 8.8293 0.00000 348 8.8745 0.00000 349 8.8912 0.00000 350 8.9511 0.00000 351 8.9804 0.00000 352 8.9880 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2725 2.00000 2 -28.2725 2.00000 3 -27.9272 2.00000 4 -27.9271 2.00000 5 -27.8227 2.00000 6 -27.8226 2.00000 7 -27.8166 2.00000 8 -27.8165 2.00000 9 -23.5664 2.00000 10 -23.5575 2.00000 11 -23.5025 2.00000 12 -23.4995 2.00000 13 -23.2947 2.00000 14 -23.2890 2.00000 15 -23.2339 2.00000 16 -23.2294 2.00000 17 -20.0936 2.00000 18 -20.0683 2.00000 19 -20.0263 2.00000 20 -19.9778 2.00000 21 -19.9452 2.00000 22 -19.9286 2.00000 23 -19.9278 2.00000 24 -19.9223 2.00000 25 -19.8567 2.00000 26 -19.8504 2.00000 27 -19.8380 2.00000 28 -19.8346 2.00000 29 -19.7406 2.00000 30 -19.7377 2.00000 31 -19.7175 2.00000 32 -19.7157 2.00000 33 -19.6975 2.00000 34 -19.6870 2.00000 35 -19.6843 2.00000 36 -19.6644 2.00000 37 -19.4225 2.00000 38 -19.3821 2.00000 39 -19.3789 2.00000 40 -19.3691 2.00000 41 -19.3316 2.00000 42 -19.3305 2.00000 43 -19.3217 2.00000 44 -19.3178 2.00000 45 -19.2956 2.00000 46 -19.2878 2.00000 47 -19.2385 2.00000 48 -19.2277 2.00000 49 -19.2146 2.00000 50 -19.1712 2.00000 51 -19.1336 2.00000 52 -19.1192 2.00000 53 -19.1130 2.00000 54 -19.1008 2.00000 55 -19.0551 2.00000 56 -19.0547 2.00000 57 -19.0510 2.00000 58 -19.0355 2.00000 59 -19.0018 2.00000 60 -18.9791 2.00000 61 -18.9437 2.00000 62 -18.9179 2.00000 63 -13.5457 2.00000 64 -13.5452 2.00000 65 -13.0088 2.00000 66 -13.0032 2.00000 67 -12.9587 2.00000 68 -12.9575 2.00000 69 -12.8677 2.00000 70 -12.8628 2.00000 71 -11.7758 2.00000 72 -11.7752 2.00000 73 -11.7717 2.00000 74 -11.7701 2.00000 75 -11.7474 2.00000 76 -11.7469 2.00000 77 -11.4591 2.00000 78 -11.4561 2.00000 79 -11.4304 2.00000 80 -11.4267 2.00000 81 -11.4187 2.00000 82 -11.4184 2.00000 83 -11.3975 2.00000 84 -11.3906 2.00000 85 -11.3660 2.00000 86 -11.3616 2.00000 87 -11.3366 2.00000 88 -11.3326 2.00000 89 -11.3093 2.00000 90 -11.3070 2.00000 91 -11.3070 2.00000 92 -11.3057 2.00000 93 -11.2946 2.00000 94 -11.2926 2.00000 95 -9.5712 2.00000 96 -9.3859 2.00000 97 -9.3671 2.00000 98 -9.3237 2.00000 99 -9.1955 2.00000 100 -9.1219 2.00000 101 -9.1007 2.00000 102 -8.9412 2.00000 103 -8.0823 2.00000 104 -8.0743 2.00000 105 -7.9906 2.00000 106 -7.8749 2.00000 107 -7.8672 2.00000 108 -7.8537 2.00000 109 -7.7869 2.00000 110 -7.7570 2.00000 111 -7.7360 2.00000 112 -7.7018 2.00000 113 -7.6690 2.00000 114 -7.6591 2.00000 115 -7.6442 2.00000 116 -7.6037 2.00000 117 -7.5571 2.00000 118 -7.5409 2.00000 119 -7.4923 2.00000 120 -7.4802 2.00000 121 -7.4615 2.00000 122 -7.3473 2.00000 123 -7.3344 2.00000 124 -7.2686 2.00000 125 -7.2242 2.00000 126 -7.1301 2.00000 127 -7.0496 2.00000 128 -7.0421 2.00000 129 -6.8939 2.00000 130 -6.8930 2.00000 131 -6.8522 2.00000 132 -6.8047 2.00000 133 -6.7278 2.00000 134 -6.7237 2.00000 135 -6.6983 2.00000 136 -6.6673 2.00000 137 -6.5463 2.00000 138 -6.5249 2.00000 139 -6.5128 2.00000 140 -6.4618 2.00000 141 -6.4496 2.00000 142 -6.3397 2.00000 143 -6.3303 2.00000 144 -6.2983 2.00000 145 -6.1204 2.00000 146 -6.1108 2.00000 147 -5.9226 2.00000 148 -5.8861 2.00000 149 -5.5308 2.00000 150 -5.4649 2.00000 151 -5.3261 2.00000 152 -5.3097 2.00000 153 -5.1515 2.00000 154 -5.0973 2.00000 155 -5.0461 2.00000 156 -5.0359 2.00000 157 -4.9825 2.00000 158 -4.8394 2.00000 159 -4.7346 2.00000 160 -4.7078 2.00000 161 -4.6965 2.00000 162 -4.6536 2.00000 163 -4.6261 2.00000 164 -4.5357 2.00000 165 -4.4843 2.00000 166 -4.4486 2.00000 167 -4.4151 2.00000 168 -4.3879 2.00000 169 -3.9368 2.00000 170 -3.9276 2.00000 171 -3.8821 2.00000 172 -3.7707 2.00000 173 -3.7536 2.00000 174 -3.7333 2.00000 175 -3.6343 2.00000 176 -3.6115 2.00000 177 -3.5546 2.00000 178 -3.4957 2.00000 179 -3.4950 2.00000 180 -3.4792 2.00000 181 -3.4761 2.00000 182 -3.4010 2.00000 183 -3.3809 2.00000 184 -3.3690 2.00000 185 -3.3359 2.00000 186 -3.3329 2.00000 187 -3.3043 2.00000 188 -3.2887 2.00000 189 -3.2860 2.00000 190 -3.2359 2.00000 191 -3.2301 2.00000 192 -3.2131 2.00000 193 -3.1641 2.00000 194 -3.1200 2.00000 195 -3.1064 2.00000 196 -3.0603 2.00000 197 -3.0453 2.00000 198 -3.0294 2.00000 199 -2.9787 2.00000 200 -2.9533 2.00000 201 -2.9014 2.00000 202 -2.8239 2.00000 203 -2.8189 2.00000 204 -2.8084 2.00000 205 -2.7917 2.00000 206 -2.7853 2.00000 207 -2.7244 2.00000 208 -2.7046 2.00000 209 -2.5765 2.00000 210 -2.5612 2.00000 211 -2.4605 2.00000 212 -2.4207 2.00000 213 -2.4187 2.00000 214 -2.3841 2.00000 215 -2.3682 2.00000 216 -2.3341 2.00000 217 -2.3146 2.00000 218 -2.1853 2.00000 219 -2.1691 2.00000 220 -2.1449 2.00000 221 -2.1176 2.00000 222 -2.1010 2.00000 223 -2.0561 2.00000 224 -1.9802 2.00000 225 -1.9618 2.00000 226 -1.9570 2.00000 227 -1.9568 2.00000 228 -1.9499 2.00000 229 -1.6950 2.00000 230 -1.6894 2.00000 231 -1.6798 2.00000 232 -1.6783 2.00000 233 -1.6728 2.00000 234 -1.6421 2.00000 235 -1.5898 2.00000 236 -1.5846 2.00000 237 -1.4820 2.00000 238 -1.4482 2.00000 239 -1.4326 2.00000 240 -1.3648 2.00000 241 -1.3524 2.00000 242 -1.3358 2.00000 243 -1.3203 2.00000 244 -1.3180 2.00000 245 -1.3056 2.00000 246 -1.2700 2.00000 247 -1.2407 2.00000 248 -1.2321 2.00000 249 -1.2292 2.00000 250 -1.1841 2.00000 251 -1.1534 2.00000 252 -1.1429 2.00000 253 -1.1404 2.00000 254 -1.1133 2.00000 255 -1.1082 2.00000 256 -1.0984 2.00000 257 -1.0900 2.00000 258 -1.0880 2.00000 259 -1.0822 2.00000 260 -1.0549 2.00000 261 -1.0327 2.00000 262 -1.0307 2.00000 263 -1.0115 2.00000 264 -1.0081 2.00000 265 -0.9933 2.00000 266 -0.9809 2.00000 267 -0.9472 2.00000 268 -0.9288 2.00000 269 -0.9241 2.00000 270 -0.9030 2.00000 271 -0.8977 2.00000 272 -0.8452 2.00000 273 -0.8447 2.00000 274 -0.8306 2.00000 275 -0.7729 2.00000 276 -0.7366 2.00000 277 -0.7327 2.00000 278 -0.7183 2.00000 279 -0.5266 2.00000 280 -0.5059 2.00000 281 4.9935 0.00000 282 5.2080 0.00000 283 5.9573 0.00000 284 5.9898 0.00000 285 6.0698 0.00000 286 6.2081 0.00000 287 6.3737 0.00000 288 6.5399 0.00000 289 6.5426 0.00000 290 6.5971 0.00000 291 6.8031 0.00000 292 6.8066 0.00000 293 6.8365 0.00000 294 6.9428 0.00000 295 7.0697 0.00000 296 7.0785 0.00000 297 7.1434 0.00000 298 7.1484 0.00000 299 7.1805 0.00000 300 7.3215 0.00000 301 7.3767 0.00000 302 7.4146 0.00000 303 7.4836 0.00000 304 7.5204 0.00000 305 7.5752 0.00000 306 7.5771 0.00000 307 7.6337 0.00000 308 7.6756 0.00000 309 7.7126 0.00000 310 7.7893 0.00000 311 7.8124 0.00000 312 7.8143 0.00000 313 7.8335 0.00000 314 7.8617 0.00000 315 7.8760 0.00000 316 7.9291 0.00000 317 7.9887 0.00000 318 8.0345 0.00000 319 8.0378 0.00000 320 8.0693 0.00000 321 8.1259 0.00000 322 8.1276 0.00000 323 8.1868 0.00000 324 8.1959 0.00000 325 8.2643 0.00000 326 8.2667 0.00000 327 8.3166 0.00000 328 8.3376 0.00000 329 8.3596 0.00000 330 8.3704 0.00000 331 8.3817 0.00000 332 8.4814 0.00000 333 8.5241 0.00000 334 8.5462 0.00000 335 8.5574 0.00000 336 8.5868 0.00000 337 8.5877 0.00000 338 8.6503 0.00000 339 8.6503 0.00000 340 8.6639 0.00000 341 8.6748 0.00000 342 8.7234 0.00000 343 8.7252 0.00000 344 8.7357 0.00000 345 8.8370 0.00000 346 8.8370 0.00000 347 8.8593 0.00000 348 8.8652 0.00000 349 8.9078 0.00000 350 8.9294 0.00000 351 8.9803 0.00000 352 9.0077 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2725 2.00000 2 -28.2725 2.00000 3 -27.9271 2.00000 4 -27.9271 2.00000 5 -27.8226 2.00000 6 -27.8226 2.00000 7 -27.8166 2.00000 8 -27.8166 2.00000 9 -23.5656 2.00000 10 -23.5583 2.00000 11 -23.5033 2.00000 12 -23.4987 2.00000 13 -23.2951 2.00000 14 -23.2886 2.00000 15 -23.2335 2.00000 16 -23.2298 2.00000 17 -20.0932 2.00000 18 -20.0683 2.00000 19 -20.0270 2.00000 20 -19.9777 2.00000 21 -19.9410 2.00000 22 -19.9309 2.00000 23 -19.9261 2.00000 24 -19.9258 2.00000 25 -19.8520 2.00000 26 -19.8507 2.00000 27 -19.8397 2.00000 28 -19.8377 2.00000 29 -19.7394 2.00000 30 -19.7393 2.00000 31 -19.7187 2.00000 32 -19.7144 2.00000 33 -19.6943 2.00000 34 -19.6887 2.00000 35 -19.6858 2.00000 36 -19.6632 2.00000 37 -19.4204 2.00000 38 -19.3824 2.00000 39 -19.3810 2.00000 40 -19.3700 2.00000 41 -19.3356 2.00000 42 -19.3264 2.00000 43 -19.3201 2.00000 44 -19.3197 2.00000 45 -19.2954 2.00000 46 -19.2870 2.00000 47 -19.2440 2.00000 48 -19.2236 2.00000 49 -19.2065 2.00000 50 -19.1778 2.00000 51 -19.1336 2.00000 52 -19.1186 2.00000 53 -19.1137 2.00000 54 -19.1001 2.00000 55 -19.0562 2.00000 56 -19.0538 2.00000 57 -19.0514 2.00000 58 -19.0348 2.00000 59 -19.0018 2.00000 60 -18.9790 2.00000 61 -18.9436 2.00000 62 -18.9181 2.00000 63 -13.5455 2.00000 64 -13.5453 2.00000 65 -13.0062 2.00000 66 -13.0060 2.00000 67 -12.9582 2.00000 68 -12.9579 2.00000 69 -12.8652 2.00000 70 -12.8650 2.00000 71 -11.7758 2.00000 72 -11.7754 2.00000 73 -11.7711 2.00000 74 -11.7706 2.00000 75 -11.7472 2.00000 76 -11.7470 2.00000 77 -11.4577 2.00000 78 -11.4577 2.00000 79 -11.4296 2.00000 80 -11.4292 2.00000 81 -11.4179 2.00000 82 -11.4174 2.00000 83 -11.3944 2.00000 84 -11.3944 2.00000 85 -11.3636 2.00000 86 -11.3636 2.00000 87 -11.3346 2.00000 88 -11.3345 2.00000 89 -11.3083 2.00000 90 -11.3081 2.00000 91 -11.3065 2.00000 92 -11.3064 2.00000 93 -11.2935 2.00000 94 -11.2935 2.00000 95 -9.5712 2.00000 96 -9.3853 2.00000 97 -9.3663 2.00000 98 -9.3168 2.00000 99 -9.1970 2.00000 100 -9.1306 2.00000 101 -9.1035 2.00000 102 -8.9361 2.00000 103 -8.0826 2.00000 104 -8.0725 2.00000 105 -7.9934 2.00000 106 -7.8818 2.00000 107 -7.8718 2.00000 108 -7.8183 2.00000 109 -7.7903 2.00000 110 -7.7690 2.00000 111 -7.7542 2.00000 112 -7.7310 2.00000 113 -7.6790 2.00000 114 -7.6307 2.00000 115 -7.6150 2.00000 116 -7.5872 2.00000 117 -7.5699 2.00000 118 -7.5424 2.00000 119 -7.4995 2.00000 120 -7.4777 2.00000 121 -7.4488 2.00000 122 -7.3581 2.00000 123 -7.3360 2.00000 124 -7.2722 2.00000 125 -7.2303 2.00000 126 -7.1235 2.00000 127 -7.0535 2.00000 128 -7.0390 2.00000 129 -6.9083 2.00000 130 -6.8788 2.00000 131 -6.8492 2.00000 132 -6.8106 2.00000 133 -6.7318 2.00000 134 -6.7118 2.00000 135 -6.7021 2.00000 136 -6.6917 2.00000 137 -6.5347 2.00000 138 -6.5186 2.00000 139 -6.4866 2.00000 140 -6.4813 2.00000 141 -6.4462 2.00000 142 -6.3401 2.00000 143 -6.3198 2.00000 144 -6.3156 2.00000 145 -6.1217 2.00000 146 -6.1083 2.00000 147 -5.9135 2.00000 148 -5.8959 2.00000 149 -5.5081 2.00000 150 -5.4754 2.00000 151 -5.3330 2.00000 152 -5.3234 2.00000 153 -5.1221 2.00000 154 -5.1140 2.00000 155 -5.0709 2.00000 156 -5.0367 2.00000 157 -4.9137 2.00000 158 -4.8996 2.00000 159 -4.7119 2.00000 160 -4.7025 2.00000 161 -4.6892 2.00000 162 -4.6680 2.00000 163 -4.5916 2.00000 164 -4.5844 2.00000 165 -4.4834 2.00000 166 -4.4540 2.00000 167 -4.4197 2.00000 168 -4.3843 2.00000 169 -3.9406 2.00000 170 -3.9373 2.00000 171 -3.8682 2.00000 172 -3.7579 2.00000 173 -3.7504 2.00000 174 -3.7401 2.00000 175 -3.6409 2.00000 176 -3.6020 2.00000 177 -3.5426 2.00000 178 -3.5117 2.00000 179 -3.4944 2.00000 180 -3.4927 2.00000 181 -3.4802 2.00000 182 -3.3855 2.00000 183 -3.3811 2.00000 184 -3.3758 2.00000 185 -3.3460 2.00000 186 -3.3197 2.00000 187 -3.3173 2.00000 188 -3.2868 2.00000 189 -3.2635 2.00000 190 -3.2398 2.00000 191 -3.2262 2.00000 192 -3.2052 2.00000 193 -3.1724 2.00000 194 -3.1012 2.00000 195 -3.0951 2.00000 196 -3.0809 2.00000 197 -3.0329 2.00000 198 -3.0140 2.00000 199 -2.9622 2.00000 200 -2.9565 2.00000 201 -2.8987 2.00000 202 -2.8895 2.00000 203 -2.8277 2.00000 204 -2.8067 2.00000 205 -2.7873 2.00000 206 -2.7627 2.00000 207 -2.7302 2.00000 208 -2.7169 2.00000 209 -2.5705 2.00000 210 -2.5419 2.00000 211 -2.4550 2.00000 212 -2.4357 2.00000 213 -2.3962 2.00000 214 -2.3891 2.00000 215 -2.3758 2.00000 216 -2.3283 2.00000 217 -2.3184 2.00000 218 -2.1985 2.00000 219 -2.1914 2.00000 220 -2.1192 2.00000 221 -2.1168 2.00000 222 -2.0974 2.00000 223 -2.0623 2.00000 224 -1.9806 2.00000 225 -1.9738 2.00000 226 -1.9659 2.00000 227 -1.9636 2.00000 228 -1.9425 2.00000 229 -1.7005 2.00000 230 -1.6862 2.00000 231 -1.6808 2.00000 232 -1.6724 2.00000 233 -1.6610 2.00000 234 -1.6413 2.00000 235 -1.5961 2.00000 236 -1.5696 2.00000 237 -1.4918 2.00000 238 -1.4429 2.00000 239 -1.4322 2.00000 240 -1.3716 2.00000 241 -1.3558 2.00000 242 -1.3302 2.00000 243 -1.3186 2.00000 244 -1.3128 2.00000 245 -1.3115 2.00000 246 -1.2774 2.00000 247 -1.2659 2.00000 248 -1.2307 2.00000 249 -1.1947 2.00000 250 -1.1769 2.00000 251 -1.1703 2.00000 252 -1.1613 2.00000 253 -1.1451 2.00000 254 -1.1375 2.00000 255 -1.1256 2.00000 256 -1.0951 2.00000 257 -1.0920 2.00000 258 -1.0565 2.00000 259 -1.0500 2.00000 260 -1.0460 2.00000 261 -1.0208 2.00000 262 -1.0022 2.00000 263 -0.9962 2.00000 264 -0.9922 2.00000 265 -0.9904 2.00000 266 -0.9836 2.00000 267 -0.9802 2.00000 268 -0.9580 2.00000 269 -0.9108 2.00000 270 -0.9098 2.00000 271 -0.8889 2.00000 272 -0.8769 2.00000 273 -0.8380 2.00000 274 -0.8336 2.00000 275 -0.8009 2.00000 276 -0.7378 2.00000 277 -0.7260 2.00000 278 -0.6875 2.00000 279 -0.5278 2.00000 280 -0.5194 2.00000 281 5.1654 0.00000 282 5.4684 0.00000 283 5.5310 0.00000 284 5.6086 0.00000 285 6.1363 0.00000 286 6.1915 0.00000 287 6.3737 0.00000 288 6.5389 0.00000 289 6.5423 0.00000 290 6.6564 0.00000 291 6.8423 0.00000 292 6.8443 0.00000 293 6.9683 0.00000 294 7.0832 0.00000 295 7.1013 0.00000 296 7.1082 0.00000 297 7.1434 0.00000 298 7.2427 0.00000 299 7.2746 0.00000 300 7.2973 0.00000 301 7.3797 0.00000 302 7.4120 0.00000 303 7.4207 0.00000 304 7.5536 0.00000 305 7.5863 0.00000 306 7.5902 0.00000 307 7.6573 0.00000 308 7.6659 0.00000 309 7.6723 0.00000 310 7.7088 0.00000 311 7.7631 0.00000 312 7.8237 0.00000 313 7.8268 0.00000 314 7.8542 0.00000 315 7.9063 0.00000 316 7.9438 0.00000 317 7.9579 0.00000 318 7.9664 0.00000 319 8.0217 0.00000 320 8.0551 0.00000 321 8.0994 0.00000 322 8.1633 0.00000 323 8.1959 0.00000 324 8.2005 0.00000 325 8.2290 0.00000 326 8.2659 0.00000 327 8.2799 0.00000 328 8.2951 0.00000 329 8.3478 0.00000 330 8.3669 0.00000 331 8.3992 0.00000 332 8.4106 0.00000 333 8.4183 0.00000 334 8.5051 0.00000 335 8.5334 0.00000 336 8.5665 0.00000 337 8.5885 0.00000 338 8.6091 0.00000 339 8.6285 0.00000 340 8.6828 0.00000 341 8.6950 0.00000 342 8.7445 0.00000 343 8.7901 0.00000 344 8.8302 0.00000 345 8.8392 0.00000 346 8.8601 0.00000 347 8.9005 0.00000 348 8.9139 0.00000 349 8.9406 0.00000 350 8.9799 0.00000 351 8.9830 0.00000 352 9.0160 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2725 2.00000 2 -28.2725 2.00000 3 -27.9272 2.00000 4 -27.9271 2.00000 5 -27.8227 2.00000 6 -27.8226 2.00000 7 -27.8166 2.00000 8 -27.8165 2.00000 9 -23.5649 2.00000 10 -23.5590 2.00000 11 -23.5041 2.00000 12 -23.4979 2.00000 13 -23.2956 2.00000 14 -23.2882 2.00000 15 -23.2331 2.00000 16 -23.2303 2.00000 17 -20.0933 2.00000 18 -20.0685 2.00000 19 -20.0271 2.00000 20 -19.9755 2.00000 21 -19.9363 2.00000 22 -19.9345 2.00000 23 -19.9279 2.00000 24 -19.9279 2.00000 25 -19.8534 2.00000 26 -19.8438 2.00000 27 -19.8419 2.00000 28 -19.8399 2.00000 29 -19.7410 2.00000 30 -19.7382 2.00000 31 -19.7204 2.00000 32 -19.7121 2.00000 33 -19.6924 2.00000 34 -19.6912 2.00000 35 -19.6869 2.00000 36 -19.6619 2.00000 37 -19.4182 2.00000 38 -19.3830 2.00000 39 -19.3824 2.00000 40 -19.3710 2.00000 41 -19.3402 2.00000 42 -19.3227 2.00000 43 -19.3212 2.00000 44 -19.3182 2.00000 45 -19.2954 2.00000 46 -19.2865 2.00000 47 -19.2490 2.00000 48 -19.2158 2.00000 49 -19.2041 2.00000 50 -19.1806 2.00000 51 -19.1352 2.00000 52 -19.1190 2.00000 53 -19.1143 2.00000 54 -19.0996 2.00000 55 -19.0572 2.00000 56 -19.0527 2.00000 57 -19.0521 2.00000 58 -19.0341 2.00000 59 -19.0018 2.00000 60 -18.9789 2.00000 61 -18.9436 2.00000 62 -18.9184 2.00000 63 -13.5459 2.00000 64 -13.5450 2.00000 65 -13.0085 2.00000 66 -13.0036 2.00000 67 -12.9591 2.00000 68 -12.9568 2.00000 69 -12.8677 2.00000 70 -12.8626 2.00000 71 -11.7757 2.00000 72 -11.7755 2.00000 73 -11.7722 2.00000 74 -11.7695 2.00000 75 -11.7473 2.00000 76 -11.7470 2.00000 77 -11.4590 2.00000 78 -11.4562 2.00000 79 -11.4301 2.00000 80 -11.4274 2.00000 81 -11.4191 2.00000 82 -11.4183 2.00000 83 -11.3981 2.00000 84 -11.3900 2.00000 85 -11.3656 2.00000 86 -11.3624 2.00000 87 -11.3369 2.00000 88 -11.3323 2.00000 89 -11.3095 2.00000 90 -11.3076 2.00000 91 -11.3066 2.00000 92 -11.3054 2.00000 93 -11.2946 2.00000 94 -11.2924 2.00000 95 -9.5708 2.00000 96 -9.3847 2.00000 97 -9.3660 2.00000 98 -9.3083 2.00000 99 -9.2012 2.00000 100 -9.1341 2.00000 101 -9.1100 2.00000 102 -8.9312 2.00000 103 -8.0837 2.00000 104 -8.0714 2.00000 105 -7.9966 2.00000 106 -7.8907 2.00000 107 -7.8574 2.00000 108 -7.8046 2.00000 109 -7.8007 2.00000 110 -7.7921 2.00000 111 -7.7506 2.00000 112 -7.7005 2.00000 113 -7.6832 2.00000 114 -7.6566 2.00000 115 -7.6209 2.00000 116 -7.5941 2.00000 117 -7.5363 2.00000 118 -7.5235 2.00000 119 -7.5036 2.00000 120 -7.4784 2.00000 121 -7.4529 2.00000 122 -7.3798 2.00000 123 -7.3337 2.00000 124 -7.2838 2.00000 125 -7.2218 2.00000 126 -7.1166 2.00000 127 -7.0506 2.00000 128 -7.0275 2.00000 129 -6.9075 2.00000 130 -6.9021 2.00000 131 -6.8447 2.00000 132 -6.7754 2.00000 133 -6.7649 2.00000 134 -6.7608 2.00000 135 -6.6974 2.00000 136 -6.6619 2.00000 137 -6.5189 2.00000 138 -6.5078 2.00000 139 -6.4919 2.00000 140 -6.4841 2.00000 141 -6.4455 2.00000 142 -6.3407 2.00000 143 -6.3392 2.00000 144 -6.2990 2.00000 145 -6.1344 2.00000 146 -6.0926 2.00000 147 -5.9073 2.00000 148 -5.9070 2.00000 149 -5.5269 2.00000 150 -5.4196 2.00000 151 -5.3660 2.00000 152 -5.3203 2.00000 153 -5.1348 2.00000 154 -5.1061 2.00000 155 -5.0788 2.00000 156 -5.0282 2.00000 157 -4.9722 2.00000 158 -4.8345 2.00000 159 -4.7100 2.00000 160 -4.6972 2.00000 161 -4.6842 2.00000 162 -4.6792 2.00000 163 -4.6274 2.00000 164 -4.5664 2.00000 165 -4.4768 2.00000 166 -4.4612 2.00000 167 -4.4182 2.00000 168 -4.3889 2.00000 169 -3.9412 2.00000 170 -3.9289 2.00000 171 -3.8852 2.00000 172 -3.7773 2.00000 173 -3.7430 2.00000 174 -3.7122 2.00000 175 -3.6283 2.00000 176 -3.5871 2.00000 177 -3.5310 2.00000 178 -3.5240 2.00000 179 -3.5082 2.00000 180 -3.5082 2.00000 181 -3.4541 2.00000 182 -3.4205 2.00000 183 -3.3970 2.00000 184 -3.3551 2.00000 185 -3.3181 2.00000 186 -3.3158 2.00000 187 -3.3106 2.00000 188 -3.2820 2.00000 189 -3.2639 2.00000 190 -3.2416 2.00000 191 -3.2374 2.00000 192 -3.2014 2.00000 193 -3.1713 2.00000 194 -3.1132 2.00000 195 -3.1127 2.00000 196 -3.0966 2.00000 197 -3.0315 2.00000 198 -2.9919 2.00000 199 -2.9765 2.00000 200 -2.9428 2.00000 201 -2.8880 2.00000 202 -2.8836 2.00000 203 -2.8387 2.00000 204 -2.8140 2.00000 205 -2.7853 2.00000 206 -2.7418 2.00000 207 -2.7268 2.00000 208 -2.7117 2.00000 209 -2.6056 2.00000 210 -2.5244 2.00000 211 -2.4577 2.00000 212 -2.4240 2.00000 213 -2.4143 2.00000 214 -2.3858 2.00000 215 -2.3532 2.00000 216 -2.3422 2.00000 217 -2.3191 2.00000 218 -2.2044 2.00000 219 -2.1659 2.00000 220 -2.1371 2.00000 221 -2.1152 2.00000 222 -2.1119 2.00000 223 -2.0642 2.00000 224 -2.0003 2.00000 225 -1.9645 2.00000 226 -1.9601 2.00000 227 -1.9593 2.00000 228 -1.9572 2.00000 229 -1.6971 2.00000 230 -1.6886 2.00000 231 -1.6797 2.00000 232 -1.6706 2.00000 233 -1.6498 2.00000 234 -1.6424 2.00000 235 -1.5875 2.00000 236 -1.5673 2.00000 237 -1.4793 2.00000 238 -1.4474 2.00000 239 -1.4280 2.00000 240 -1.4037 2.00000 241 -1.3558 2.00000 242 -1.3425 2.00000 243 -1.3386 2.00000 244 -1.3254 2.00000 245 -1.3081 2.00000 246 -1.3061 2.00000 247 -1.2352 2.00000 248 -1.2294 2.00000 249 -1.1859 2.00000 250 -1.1762 2.00000 251 -1.1585 2.00000 252 -1.1556 2.00000 253 -1.1310 2.00000 254 -1.1243 2.00000 255 -1.1001 2.00000 256 -1.0778 2.00000 257 -1.0765 2.00000 258 -1.0737 2.00000 259 -1.0702 2.00000 260 -1.0504 2.00000 261 -1.0499 2.00000 262 -1.0197 2.00000 263 -1.0159 2.00000 264 -0.9883 2.00000 265 -0.9824 2.00000 266 -0.9719 2.00000 267 -0.9544 2.00000 268 -0.9415 2.00000 269 -0.9157 2.00000 270 -0.9138 2.00000 271 -0.8877 2.00000 272 -0.8794 2.00000 273 -0.8396 2.00000 274 -0.8350 2.00000 275 -0.8165 2.00000 276 -0.7474 2.00000 277 -0.7192 2.00000 278 -0.6914 2.00000 279 -0.5204 2.00000 280 -0.5181 2.00000 281 5.2570 0.00000 282 5.4732 0.00000 283 5.6936 0.00000 284 5.7329 0.00000 285 5.7996 0.00000 286 5.9290 0.00000 287 6.1505 0.00000 288 6.4313 0.00000 289 6.7472 0.00000 290 6.7635 0.00000 291 6.8886 0.00000 292 7.0064 0.00000 293 7.0247 0.00000 294 7.0997 0.00000 295 7.1260 0.00000 296 7.1358 0.00000 297 7.1591 0.00000 298 7.2185 0.00000 299 7.2496 0.00000 300 7.3457 0.00000 301 7.3837 0.00000 302 7.4815 0.00000 303 7.5230 0.00000 304 7.5348 0.00000 305 7.5604 0.00000 306 7.6113 0.00000 307 7.6430 0.00000 308 7.6680 0.00000 309 7.6750 0.00000 310 7.7748 0.00000 311 7.7897 0.00000 312 7.7943 0.00000 313 7.7996 0.00000 314 7.8723 0.00000 315 7.8886 0.00000 316 7.9152 0.00000 317 7.9680 0.00000 318 8.0010 0.00000 319 8.0074 0.00000 320 8.0303 0.00000 321 8.0560 0.00000 322 8.1016 0.00000 323 8.1254 0.00000 324 8.1641 0.00000 325 8.2145 0.00000 326 8.2199 0.00000 327 8.2399 0.00000 328 8.2997 0.00000 329 8.3416 0.00000 330 8.3676 0.00000 331 8.3958 0.00000 332 8.4302 0.00000 333 8.4592 0.00000 334 8.5092 0.00000 335 8.5319 0.00000 336 8.5418 0.00000 337 8.5868 0.00000 338 8.5909 0.00000 339 8.6426 0.00000 340 8.6513 0.00000 341 8.6923 0.00000 342 8.6958 0.00000 343 8.7221 0.00000 344 8.8186 0.00000 345 8.8241 0.00000 346 8.9156 0.00000 347 8.9313 0.00000 348 8.9397 0.00000 349 8.9901 0.00000 350 9.0032 0.00000 351 9.0329 0.00000 352 9.0489 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.707 0.085 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.085 -2.117 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.802 -0.000 -0.000 -16.554 -0.000 -0.000 -0.000 -0.001 -0.000 -16.804 0.000 -0.000 -16.556 0.000 -0.001 -0.001 -0.000 0.000 -16.803 -0.000 0.000 -16.555 -0.000 -0.000 -16.554 -0.000 -0.000 -16.302 -0.000 -0.000 -0.000 -0.001 -0.000 -16.556 0.000 -0.000 -16.304 0.000 -0.001 -0.001 -0.000 0.000 -16.555 -0.000 0.000 -16.303 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.025 0.000 0.010 0.025 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.063 0.016 0.000 -0.056 -0.003 0.000 0.000 -0.000 -0.002 0.001 0.000 0.000 3.201 0.000 0.000 -1.199 0.000 0.000 0.031 0.005 0.000 0.000 0.000 -0.010 0.063 0.000 3.046 -0.038 0.000 -1.073 0.039 0.000 0.000 0.028 -0.013 -0.005 -0.025 0.016 0.000 -0.038 3.190 0.000 0.039 -1.200 0.000 0.000 -0.018 -0.011 -0.007 0.000 0.000 -1.199 0.000 0.000 1.209 0.000 0.000 -0.024 -0.004 0.000 0.000 0.000 0.010 -0.056 0.000 -1.073 0.039 0.000 1.111 -0.040 0.000 0.000 -0.023 0.013 0.004 0.025 -0.003 0.000 0.039 -1.200 0.000 -0.040 1.221 0.000 0.000 0.014 0.010 0.008 0.000 0.000 0.031 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.004 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.028 -0.018 0.000 -0.023 0.014 0.000 0.000 0.006 0.001 -0.002 -0.000 -0.002 0.000 -0.013 -0.011 0.000 0.013 0.010 0.000 0.000 0.001 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.007 0.000 0.004 0.008 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908256 Edisp (eV): -12.29308 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.86228 1126.86228 1126.86228 Ewald -5172.15923 -8217.41005 -7109.71437 0.00001 -0.00013 381.06467 Hartree 6034.69043 3994.36878 4426.12802 0.00000 0.00000 269.37343 E(xc) -2508.53789 -2513.33790 -2509.42832 0.00003 0.00000 1.11413 Local -9118.64431 -4253.82218 -5568.64974 0.00025 0.00002 -635.20603 n-local -683.45191 -693.40572 -682.78566 0.00259 -0.00301 -2.41248 augment 156.96902 170.75614 155.39899 -0.00026 -0.00004 -0.22655 Kinetic 10178.13357 10401.21189 10175.81660 0.06572 -0.00032 -14.17481 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98082 -14.96134 -13.74512 0.00000 -0.00000 0.44799 ------------------------------------------------------------------------------------- Total -0.11886 0.26189 -0.11731 0.00000 0.00000 -0.01965 in kB -0.12427 0.27382 -0.12266 0.00000 0.00000 -0.02054 external pressure = 0.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.34 direct lattice vectors reciprocal lattice vectors 19.935757222 0.000000000 -0.244632814 0.050221350 -0.062394317 0.004907955 9.967878611 8.013550369 -0.122316407 0.000000000 0.124788633 0.000000000 -0.938490587 0.000000000 9.603238611 0.001279338 0.000000000 0.104256563 length of vectors 19.937258117 12.790252336 9.648987325 0.080245391 0.124788633 0.104264412 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.200E-05 0.546E+02 0.125E+03 -.101E-04 -.549E+02 0.567E+00 0.000E+00 0.296E+00 0.422E-03 0.111E-06 0.390E-04 0.126E+03 -.200E-05 -.546E+02 -.125E+03 0.101E-04 0.549E+02 -.567E+00 0.000E+00 -.296E+00 -.422E-03 -.111E-06 -.390E-04 -.142E+03 -.331E-05 0.647E+02 0.142E+03 0.194E-04 -.648E+02 0.493E+00 0.000E+00 0.982E-01 0.449E-02 -.112E-06 0.284E-02 0.142E+03 0.331E-05 -.647E+02 -.142E+03 -.194E-04 0.648E+02 -.493E+00 0.000E+00 -.982E-01 -.449E-02 0.112E-06 -.284E-02 -.357E+02 -.734E+02 -.634E+02 0.351E+02 0.728E+02 0.639E+02 0.525E+00 0.519E+00 -.386E+00 0.373E-02 0.475E-03 0.779E-03 0.357E+02 -.734E+02 0.634E+02 -.351E+02 0.728E+02 -.639E+02 -.525E+00 0.519E+00 0.386E+00 -.373E-02 0.475E-03 -.779E-03 0.357E+02 0.734E+02 0.634E+02 -.351E+02 -.728E+02 -.639E+02 -.525E+00 -.519E+00 0.386E+00 -.373E-02 -.475E-03 -.779E-03 -.357E+02 0.734E+02 -.634E+02 0.351E+02 -.728E+02 0.639E+02 0.525E+00 -.519E+00 -.386E+00 0.373E-02 -.475E-03 0.779E-03 -.756E-12 0.668E-14 -.221E-11 0.381E-12 0.833E-14 0.295E-12 0.165E-23 0.000E+00 -.165E-23 0.123E-11 0.141E-11 -.136E-11 0.565E-14 0.325E-13 0.139E-13 0.711E-14 0.151E-13 -.399E-13 -.310E-24 0.000E+00 0.000E+00 -.213E-11 -.995E-12 -.718E-12 -.565E-14 -.213E-13 -.214E-13 -.424E-13 0.109E-12 0.107E-12 -.207E-24 0.000E+00 0.000E+00 0.129E-11 0.145E-11 -.108E-11 0.907E-12 0.316E-11 0.228E-11 -.790E-13 -.130E-12 0.983E-13 0.775E-24 0.000E+00 0.000E+00 -.129E-11 -.121E-11 -.184E-13 -.317E+00 -.829E-02 0.753E+00 0.317E+00 0.167E+00 -.105E+01 -.412E-02 -.143E+00 0.291E+00 -.125E-03 0.343E-03 0.380E-03 0.317E+00 -.829E-02 -.753E+00 -.317E+00 0.167E+00 0.105E+01 0.412E-02 -.143E+00 -.291E+00 0.125E-03 0.343E-03 -.380E-03 0.317E+00 0.829E-02 -.753E+00 -.317E+00 -.167E+00 0.105E+01 0.412E-02 0.143E+00 -.291E+00 0.125E-03 -.343E-03 -.380E-03 -.317E+00 0.829E-02 0.753E+00 0.317E+00 -.167E+00 -.105E+01 -.412E-02 0.143E+00 0.291E+00 -.125E-03 -.343E-03 0.380E-03 -.524E+02 0.592E+01 -.737E+01 0.514E+02 -.787E+01 0.779E+01 0.960E+00 0.195E+01 -.443E+00 0.345E-02 0.442E-03 0.238E-02 0.524E+02 0.592E+01 0.737E+01 -.514E+02 -.787E+01 -.779E+01 -.960E+00 0.195E+01 0.443E+00 -.345E-02 0.442E-03 -.238E-02 0.524E+02 -.592E+01 0.737E+01 -.514E+02 0.787E+01 -.779E+01 -.960E+00 -.195E+01 0.443E+00 -.345E-02 -.442E-03 -.238E-02 -.524E+02 -.592E+01 -.737E+01 0.514E+02 0.787E+01 0.779E+01 0.960E+00 -.195E+01 -.443E+00 0.345E-02 -.442E-03 0.238E-02 0.541E+02 -.650E+01 0.114E+02 -.567E+02 0.817E+01 -.114E+02 0.259E+01 -.166E+01 0.486E-01 -.702E-02 -.135E-02 -.117E-02 -.541E+02 -.650E+01 -.114E+02 0.567E+02 0.817E+01 0.114E+02 -.259E+01 -.166E+01 -.486E-01 0.702E-02 -.135E-02 0.117E-02 -.541E+02 0.650E+01 -.114E+02 0.567E+02 -.817E+01 0.114E+02 -.259E+01 0.166E+01 -.486E-01 0.702E-02 0.135E-02 0.117E-02 0.541E+02 0.650E+01 0.114E+02 -.567E+02 -.817E+01 -.114E+02 0.259E+01 0.166E+01 0.486E-01 -.702E-02 0.135E-02 -.117E-02 0.717E+01 -.584E-06 -.535E+02 -.751E+01 0.108E-04 0.537E+02 0.331E+00 0.000E+00 -.238E+00 0.244E-02 -.971E-07 -.109E-02 -.717E+01 0.584E-06 0.535E+02 0.751E+01 -.108E-04 -.537E+02 -.331E+00 0.000E+00 0.238E+00 -.244E-02 0.971E-07 0.109E-02 0.356E+02 -.598E-06 0.709E+02 -.362E+02 0.743E-05 -.713E+02 0.558E+00 0.000E+00 0.451E+00 0.467E-02 -.605E-07 0.174E-02 -.356E+02 0.598E-06 -.709E+02 0.362E+02 -.743E-05 0.713E+02 -.558E+00 0.000E+00 -.451E+00 -.467E-02 0.605E-07 -.174E-02 0.209E+02 -.816E+02 0.312E+02 -.212E+02 0.818E+02 -.317E+02 0.247E+00 -.137E+00 0.425E+00 0.235E-02 -.539E-03 0.292E-04 -.209E+02 -.816E+02 -.312E+02 0.212E+02 0.818E+02 0.317E+02 -.247E+00 -.137E+00 -.425E+00 -.235E-02 -.539E-03 -.292E-04 -.209E+02 0.816E+02 -.312E+02 0.212E+02 -.818E+02 0.317E+02 -.247E+00 0.137E+00 -.425E+00 -.235E-02 0.539E-03 -.292E-04 0.209E+02 0.816E+02 0.312E+02 -.212E+02 -.818E+02 -.317E+02 0.247E+00 0.137E+00 0.425E+00 0.235E-02 0.539E-03 0.292E-04 0.218E+02 -.230E+03 0.102E+03 -.316E+02 0.266E+03 -.122E+03 0.984E+01 -.353E+02 0.204E+02 0.580E-02 -.993E-03 -.255E-03 -.218E+02 -.230E+03 -.102E+03 0.316E+02 0.266E+03 0.122E+03 -.984E+01 -.353E+02 -.204E+02 -.580E-02 -.993E-03 0.255E-03 -.218E+02 0.230E+03 -.102E+03 0.316E+02 -.266E+03 0.122E+03 -.984E+01 0.353E+02 -.204E+02 -.580E-02 0.993E-03 0.255E-03 0.218E+02 0.230E+03 0.102E+03 -.316E+02 -.266E+03 -.122E+03 0.984E+01 0.353E+02 0.204E+02 0.580E-02 0.993E-03 -.255E-03 0.117E+02 0.235E+03 0.111E+03 -.201E+02 -.271E+03 -.134E+03 0.842E+01 0.360E+02 0.224E+02 0.254E-02 0.654E-03 -.633E-04 -.117E+02 0.235E+03 -.111E+03 0.201E+02 -.271E+03 0.134E+03 -.842E+01 0.360E+02 -.224E+02 -.254E-02 0.654E-03 0.633E-04 -.117E+02 -.235E+03 -.111E+03 0.201E+02 0.271E+03 0.134E+03 -.842E+01 -.360E+02 -.224E+02 -.254E-02 -.654E-03 0.633E-04 0.117E+02 -.235E+03 0.111E+03 -.201E+02 0.271E+03 -.134E+03 0.842E+01 -.360E+02 0.224E+02 0.254E-02 -.654E-03 -.633E-04 0.371E+02 0.175E+02 -.233E+03 -.514E+02 -.197E+02 0.274E+03 0.144E+02 0.213E+01 -.409E+02 0.217E-02 0.143E-02 0.264E-02 -.371E+02 0.175E+02 0.233E+03 0.514E+02 -.197E+02 -.274E+03 -.144E+02 0.213E+01 0.409E+02 -.217E-02 0.143E-02 -.264E-02 -.371E+02 -.175E+02 0.233E+03 0.514E+02 0.197E+02 -.274E+03 -.144E+02 -.213E+01 0.409E+02 -.217E-02 -.143E-02 -.264E-02 0.371E+02 -.175E+02 -.233E+03 -.514E+02 0.197E+02 0.274E+03 0.144E+02 -.213E+01 -.409E+02 0.217E-02 -.143E-02 0.264E-02 -.114E+02 -.203E+03 0.981E+02 0.306E+01 0.237E+03 -.114E+03 0.836E+01 -.341E+02 0.163E+02 0.157E-02 0.538E-03 0.125E-02 0.114E+02 -.203E+03 -.981E+02 -.306E+01 0.237E+03 0.114E+03 -.836E+01 -.341E+02 -.163E+02 -.157E-02 0.538E-03 -.125E-02 0.114E+02 0.203E+03 -.981E+02 -.306E+01 -.237E+03 0.114E+03 -.836E+01 0.341E+02 -.163E+02 -.157E-02 -.538E-03 -.125E-02 -.114E+02 0.203E+03 0.981E+02 0.306E+01 -.237E+03 -.114E+03 0.836E+01 0.341E+02 0.163E+02 0.157E-02 -.538E-03 0.125E-02 0.500E+01 0.193E+03 0.103E+03 -.153E+02 -.225E+03 -.119E+03 0.104E+02 0.319E+02 0.158E+02 0.457E-02 0.844E-03 0.459E-03 -.500E+01 0.193E+03 -.103E+03 0.153E+02 -.225E+03 0.119E+03 -.104E+02 0.319E+02 -.158E+02 -.457E-02 0.844E-03 -.459E-03 -.500E+01 -.193E+03 -.103E+03 0.153E+02 0.225E+03 0.119E+03 -.104E+02 -.319E+02 -.158E+02 -.457E-02 -.844E-03 -.459E-03 0.500E+01 -.193E+03 0.103E+03 -.153E+02 0.225E+03 -.119E+03 0.104E+02 -.319E+02 0.158E+02 0.457E-02 -.844E-03 0.459E-03 0.232E+02 -.180E+02 -.224E+03 -.359E+02 0.199E+02 0.263E+03 0.127E+02 -.194E+01 -.390E+02 0.404E-02 0.336E-03 0.746E-03 -.232E+02 -.180E+02 0.224E+03 0.359E+02 0.199E+02 -.263E+03 -.127E+02 -.194E+01 0.390E+02 -.404E-02 0.336E-03 -.746E-03 -.232E+02 0.180E+02 0.224E+03 0.359E+02 -.199E+02 -.263E+03 -.127E+02 0.194E+01 0.390E+02 -.404E-02 -.336E-03 -.746E-03 0.232E+02 0.180E+02 -.224E+03 -.359E+02 -.199E+02 0.263E+03 0.127E+02 0.194E+01 -.390E+02 0.404E-02 -.336E-03 0.746E-03 -.246E+03 -.463E+02 -.146E+02 0.286E+03 0.526E+02 0.189E+02 -.403E+02 -.632E+01 -.422E+01 0.380E-02 0.502E-04 0.896E-03 0.246E+03 -.463E+02 0.146E+02 -.286E+03 0.526E+02 -.189E+02 0.403E+02 -.632E+01 0.422E+01 -.381E-02 0.501E-04 -.896E-03 0.246E+03 0.463E+02 0.146E+02 -.286E+03 -.526E+02 -.189E+02 0.403E+02 0.632E+01 0.422E+01 -.380E-02 -.502E-04 -.896E-03 -.246E+03 0.463E+02 -.146E+02 0.286E+03 -.526E+02 0.189E+02 -.403E+02 0.632E+01 -.422E+01 0.381E-02 -.501E-04 0.896E-03 -.282E+03 0.178E+02 -.188E+01 0.329E+03 -.198E+02 0.294E+01 -.470E+02 0.200E+01 -.108E+01 0.540E-02 0.388E-03 -.536E-03 0.282E+03 0.178E+02 0.188E+01 -.329E+03 -.198E+02 -.294E+01 0.470E+02 0.200E+01 0.108E+01 -.540E-02 0.388E-03 0.536E-03 0.282E+03 -.178E+02 0.188E+01 -.329E+03 0.198E+02 -.294E+01 0.470E+02 -.200E+01 0.108E+01 -.540E-02 -.388E-03 0.536E-03 -.282E+03 -.178E+02 -.188E+01 0.329E+03 0.198E+02 0.294E+01 -.470E+02 -.200E+01 -.108E+01 0.540E-02 -.388E-03 -.536E-03 -.123E+02 0.614E-05 -.124E+03 -.340E+01 0.224E-05 0.921E+02 0.157E+02 0.000E+00 0.316E+02 0.293E-02 -.353E-08 -.927E-03 0.123E+02 -.614E-05 0.124E+03 0.340E+01 -.224E-05 -.921E+02 -.157E+02 0.000E+00 -.316E+02 -.293E-02 0.353E-08 0.927E-03 -.859E+00 0.383E-05 -.108E+03 -.280E+01 -.438E-06 0.754E+02 0.367E+01 0.000E+00 0.330E+02 0.306E-02 0.411E-07 0.230E-03 0.859E+00 -.383E-05 0.108E+03 0.280E+01 0.438E-06 -.754E+02 -.367E+01 0.000E+00 -.330E+02 -.306E-02 -.411E-07 -.230E-03 0.279E+02 0.527E+02 -.240E+01 -.324E+02 -.207E+02 -.757E+01 0.449E+01 -.320E+02 0.100E+02 0.148E-02 0.169E-02 0.165E-02 -.279E+02 0.527E+02 0.240E+01 0.324E+02 -.207E+02 0.757E+01 -.449E+01 -.320E+02 -.100E+02 -.148E-02 0.169E-02 -.165E-02 -.279E+02 -.527E+02 0.240E+01 0.324E+02 0.207E+02 0.757E+01 -.449E+01 0.320E+02 -.100E+02 -.148E-02 -.169E-02 -.165E-02 0.279E+02 -.527E+02 -.240E+01 -.324E+02 0.207E+02 -.757E+01 0.449E+01 0.320E+02 0.100E+02 0.148E-02 -.169E-02 0.165E-02 0.197E+02 -.108E+03 0.155E+03 -.550E+02 0.102E+03 -.173E+03 0.352E+02 0.644E+01 0.182E+02 0.108E-02 0.214E-02 0.765E-03 -.197E+02 -.108E+03 -.155E+03 0.550E+02 0.102E+03 0.173E+03 -.352E+02 0.644E+01 -.182E+02 -.108E-02 0.214E-02 -.765E-03 -.197E+02 0.108E+03 -.155E+03 0.550E+02 -.102E+03 0.173E+03 -.352E+02 -.644E+01 -.182E+02 -.108E-02 -.214E-02 -.765E-03 0.197E+02 0.108E+03 0.155E+03 -.550E+02 -.102E+03 -.173E+03 0.352E+02 -.644E+01 0.182E+02 0.108E-02 -.214E-02 0.765E-03 0.206E+02 0.955E+02 0.126E+03 -.565E+02 -.815E+02 -.130E+03 0.359E+02 -.141E+02 0.451E+01 0.159E-02 0.324E-02 0.143E-02 -.206E+02 0.955E+02 -.126E+03 0.565E+02 -.815E+02 0.130E+03 -.359E+02 -.141E+02 -.451E+01 -.159E-02 0.324E-02 -.143E-02 -.206E+02 -.955E+02 -.126E+03 0.565E+02 0.815E+02 0.130E+03 -.359E+02 0.141E+02 -.451E+01 -.159E-02 -.324E-02 -.143E-02 0.206E+02 -.955E+02 0.126E+03 -.565E+02 0.815E+02 -.130E+03 0.359E+02 0.141E+02 0.451E+01 0.159E-02 -.324E-02 0.143E-02 -.177E+02 0.334E+02 -.277E+02 0.395E+02 -.115E+02 0.408E+02 -.217E+02 -.220E+02 -.131E+02 0.279E-02 0.433E-03 -.151E-02 0.177E+02 0.334E+02 0.277E+02 -.395E+02 -.115E+02 -.408E+02 0.217E+02 -.220E+02 0.131E+02 -.279E-02 0.433E-03 0.151E-02 0.177E+02 -.334E+02 0.277E+02 -.395E+02 0.115E+02 -.408E+02 0.217E+02 0.220E+02 0.131E+02 -.279E-02 -.433E-03 0.151E-02 -.177E+02 -.334E+02 -.277E+02 0.395E+02 0.115E+02 0.408E+02 -.217E+02 0.220E+02 -.131E+02 0.279E-02 -.433E-03 -.151E-02 0.344E+02 0.447E-05 -.537E+02 -.626E+02 -.103E-05 0.307E+02 0.282E+02 0.000E+00 0.229E+02 0.308E-02 0.948E-07 0.852E-03 -.344E+02 -.447E-05 0.537E+02 0.626E+02 0.103E-05 -.307E+02 -.282E+02 0.000E+00 -.229E+02 -.308E-02 -.948E-07 -.852E-03 -.746E+02 0.492E-06 -.331E+02 0.825E+02 0.114E-06 0.342E+02 -.792E+01 0.000E+00 -.105E+01 0.749E-03 -.137E-07 -.206E-03 0.746E+02 -.492E-06 0.331E+02 -.825E+02 -.114E-06 -.342E+02 0.792E+01 0.000E+00 0.105E+01 -.749E-03 0.137E-07 0.206E-03 0.271E+02 0.310E-06 -.961E+02 -.307E+02 0.436E-06 0.104E+03 0.359E+01 0.000E+00 -.768E+01 0.509E-03 -.757E-08 -.293E-03 -.271E+02 -.310E-06 0.961E+02 0.307E+02 -.436E-06 -.104E+03 -.359E+01 0.000E+00 0.768E+01 -.509E-03 0.757E-08 0.293E-03 -.529E+02 0.236E-06 -.395E+02 0.595E+02 0.461E-07 0.424E+02 -.671E+01 0.000E+00 -.290E+01 0.306E-03 0.403E-08 -.319E-04 0.529E+02 -.236E-06 0.395E+02 -.595E+02 -.461E-07 -.424E+02 0.671E+01 0.000E+00 0.290E+01 -.306E-03 -.403E-08 0.319E-04 0.488E+02 -.884E-07 -.891E+02 -.541E+02 0.148E-06 0.957E+02 0.527E+01 0.000E+00 -.660E+01 0.523E-03 0.109E-08 -.293E-03 -.488E+02 0.884E-07 0.891E+02 0.541E+02 -.148E-06 -.957E+02 -.527E+01 0.000E+00 0.660E+01 -.523E-03 -.109E-08 0.293E-03 -.350E+02 0.279E+02 -.494E+02 0.393E+02 -.299E+02 0.546E+02 -.432E+01 0.195E+01 -.523E+01 0.833E-04 0.206E-03 0.342E-03 0.350E+02 0.279E+02 0.494E+02 -.393E+02 -.299E+02 -.546E+02 0.432E+01 0.195E+01 0.523E+01 -.833E-04 0.206E-03 -.342E-03 0.350E+02 -.279E+02 0.494E+02 -.393E+02 0.299E+02 -.546E+02 0.432E+01 -.195E+01 0.523E+01 -.833E-04 -.206E-03 -.342E-03 -.350E+02 -.279E+02 -.494E+02 0.393E+02 0.299E+02 0.546E+02 -.432E+01 -.195E+01 -.523E+01 0.833E-04 -.206E-03 0.342E-03 0.423E+02 0.647E+02 0.197E+02 -.466E+02 -.708E+02 -.216E+02 0.424E+01 0.607E+01 0.193E+01 0.424E-03 0.308E-03 0.187E-03 -.423E+02 0.647E+02 -.197E+02 0.466E+02 -.708E+02 0.216E+02 -.424E+01 0.607E+01 -.193E+01 -.424E-03 0.308E-03 -.187E-03 -.423E+02 -.647E+02 -.197E+02 0.466E+02 0.708E+02 0.216E+02 -.424E+01 -.607E+01 -.193E+01 -.424E-03 -.308E-03 -.187E-03 0.423E+02 -.647E+02 0.197E+02 -.466E+02 0.708E+02 -.216E+02 0.424E+01 -.607E+01 0.193E+01 0.424E-03 -.308E-03 0.187E-03 -.629E+02 -.185E+02 0.469E+02 0.699E+02 0.181E+02 -.505E+02 -.698E+01 0.391E+00 0.361E+01 0.758E-03 0.241E-03 -.738E-04 0.629E+02 -.185E+02 -.469E+02 -.699E+02 0.181E+02 0.505E+02 0.698E+01 0.391E+00 -.361E+01 -.758E-03 0.241E-03 0.738E-04 0.629E+02 0.185E+02 -.469E+02 -.699E+02 -.181E+02 0.505E+02 0.698E+01 -.391E+00 -.361E+01 -.758E-03 -.241E-03 0.738E-04 -.629E+02 0.185E+02 0.469E+02 0.699E+02 -.181E+02 -.505E+02 -.698E+01 -.391E+00 0.361E+01 0.758E-03 -.241E-03 -.738E-04 -.194E+02 -.455E+02 -.243E+02 0.207E+02 0.490E+02 0.312E+02 -.131E+01 -.352E+01 -.690E+01 0.102E-03 0.316E-03 0.125E-03 0.194E+02 -.455E+02 0.243E+02 -.207E+02 0.490E+02 -.312E+02 0.131E+01 -.352E+01 0.690E+01 -.102E-03 0.316E-03 -.125E-03 0.194E+02 0.455E+02 0.243E+02 -.207E+02 -.490E+02 -.312E+02 0.131E+01 0.352E+01 0.690E+01 -.102E-03 -.316E-03 -.125E-03 -.194E+02 0.455E+02 -.243E+02 0.207E+02 -.490E+02 0.312E+02 -.131E+01 0.352E+01 -.690E+01 0.102E-03 -.316E-03 0.125E-03 -.533E+02 0.292E+02 0.656E+02 0.591E+02 -.302E+02 -.717E+02 -.570E+01 0.934E+00 0.606E+01 0.480E-03 0.444E-03 0.210E-03 0.533E+02 0.292E+02 -.656E+02 -.591E+02 -.302E+02 0.717E+02 0.570E+01 0.934E+00 -.606E+01 -.480E-03 0.444E-03 -.210E-03 0.533E+02 -.292E+02 -.656E+02 -.591E+02 0.302E+02 0.717E+02 0.570E+01 -.934E+00 -.606E+01 -.480E-03 -.444E-03 -.210E-03 -.533E+02 -.292E+02 0.656E+02 0.591E+02 0.302E+02 -.717E+02 -.570E+01 -.934E+00 0.606E+01 0.480E-03 -.444E-03 0.210E-03 -.280E+02 0.486E+02 -.229E+02 0.304E+02 -.525E+02 0.293E+02 -.238E+01 0.386E+01 -.645E+01 0.425E-03 0.228E-03 0.276E-03 0.280E+02 0.486E+02 0.229E+02 -.304E+02 -.525E+02 -.293E+02 0.238E+01 0.386E+01 0.645E+01 -.425E-03 0.228E-03 -.276E-03 0.280E+02 -.486E+02 0.229E+02 -.304E+02 0.525E+02 -.293E+02 0.238E+01 -.386E+01 0.645E+01 -.425E-03 -.228E-03 -.276E-03 -.280E+02 -.486E+02 -.229E+02 0.304E+02 0.525E+02 0.293E+02 -.238E+01 -.386E+01 -.645E+01 0.425E-03 -.228E-03 0.276E-03 -.270E+01 0.803E+02 -.235E+01 0.340E+01 -.880E+02 0.168E+01 -.725E+00 0.770E+01 0.654E+00 0.501E-03 0.197E-03 -.273E-03 0.270E+01 0.803E+02 0.235E+01 -.340E+01 -.880E+02 -.168E+01 0.725E+00 0.770E+01 -.654E+00 -.501E-03 0.197E-03 0.273E-03 0.270E+01 -.803E+02 0.235E+01 -.340E+01 0.880E+02 -.168E+01 0.725E+00 -.770E+01 -.654E+00 -.501E-03 -.197E-03 0.273E-03 -.270E+01 -.803E+02 -.235E+01 0.340E+01 0.880E+02 0.168E+01 -.725E+00 -.770E+01 0.654E+00 0.501E-03 -.197E-03 -.273E-03 0.467E+02 -.113E+02 0.216E+02 -.536E+02 0.132E+02 -.254E+02 0.680E+01 -.185E+01 0.380E+01 0.861E-03 0.108E-03 -.665E-04 -.467E+02 -.113E+02 -.216E+02 0.536E+02 0.132E+02 0.254E+02 -.680E+01 -.185E+01 -.380E+01 -.861E-03 0.108E-03 0.665E-04 -.467E+02 0.113E+02 -.216E+02 0.536E+02 -.132E+02 0.254E+02 -.680E+01 0.185E+01 -.380E+01 -.861E-03 -.108E-03 0.665E-04 0.467E+02 0.113E+02 0.216E+02 -.536E+02 -.132E+02 -.254E+02 0.680E+01 0.185E+01 0.380E+01 0.861E-03 -.108E-03 -.665E-04 -.596E+02 0.678E-06 0.151E+02 0.667E+02 -.125E-05 -.176E+02 -.711E+01 0.000E+00 0.244E+01 -.120E-03 0.129E-07 0.298E-03 0.596E+02 -.678E-06 -.151E+02 -.667E+02 0.125E-05 0.176E+02 0.711E+01 0.000E+00 -.244E+01 0.120E-03 -.129E-07 -.298E-03 0.134E+02 0.619E-07 -.803E+02 -.139E+02 -.952E-07 0.885E+02 0.433E+00 0.000E+00 -.815E+01 0.457E-03 0.172E-07 -.285E-03 -.134E+02 -.619E-07 0.803E+02 0.139E+02 0.952E-07 -.885E+02 -.433E+00 0.000E+00 0.815E+01 -.457E-03 -.172E-07 0.285E-03 ----------------------------------------------------------------------------------------------- -.472E-10 -.328E-10 0.478E-09 -.192E-12 -.696E-13 0.469E-12 -.239E-13 0.888E-15 0.533E-14 0.119E-10 -.222E-10 -.784E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45812 0.00000 3.87204 -0.002912 0.000000 -0.001101 5.53915 0.00000 5.48656 0.002912 0.000000 0.001101 2.91356 0.00000 8.86477 0.005264 0.000000 0.010115 16.08371 0.00000 0.49384 -0.005264 0.000000 -0.010115 23.03980 4.92346 7.78677 0.004928 0.001768 -0.004466 15.89322 4.92346 1.32720 -0.004928 0.001768 0.004466 5.92534 3.09009 1.44952 -0.004928 -0.001768 0.004466 13.07192 3.09009 7.90909 0.004928 -0.001768 -0.004466 9.49863 0.00000 4.67930 0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51469 4.00678 4.74046 0.000000 0.000000 -0.000000 14.48257 4.00678 4.61814 0.000000 0.000000 -0.000000 19.73768 4.01271 2.13308 -0.004072 -0.001768 -0.003156 19.19535 4.01271 6.98089 0.004072 -0.001768 0.003156 9.22747 4.00084 7.10321 0.004072 0.001768 0.003156 9.76980 4.00084 2.25540 -0.004072 0.001768 -0.003156 21.36783 5.26577 4.70073 -0.004793 0.001136 -0.005852 17.56520 5.26577 4.41325 0.004793 0.001136 0.005852 7.59732 2.74778 4.53556 0.004793 -0.001136 0.005852 11.39995 2.74778 4.82304 -0.004793 -0.001136 -0.005852 17.06758 2.75415 9.27552 0.017208 -0.002223 0.004836 21.86545 2.75415 -0.16155 -0.017208 -0.002223 -0.004836 11.89757 5.25940 -0.03923 -0.017208 0.002223 -0.004836 7.09970 5.25940 9.39784 0.017208 0.002223 0.004836 3.93868 0.00000 2.53442 -0.008714 0.000000 0.004606 15.05858 0.00000 6.82419 0.008714 0.000000 -0.004606 2.22951 0.00000 5.75029 0.007643 -0.000000 0.009938 16.76776 0.00000 3.60831 -0.007643 0.000000 -0.009938 23.47920 6.21837 1.00040 -0.005165 -0.000942 0.004100 15.45382 6.21837 8.11357 0.005165 -0.000942 -0.004100 5.48594 1.79518 8.23589 0.005165 0.000942 -0.004100 13.51133 1.79518 1.12272 -0.005165 0.000942 0.004100 20.46948 3.86436 8.56600 -0.006794 0.009958 -0.003473 18.46354 3.86436 0.54798 0.006794 0.009958 0.003473 8.49567 4.14919 0.67029 0.006794 -0.009958 0.003473 10.50160 4.14919 8.68831 -0.006794 -0.009958 -0.003473 20.96675 4.16277 3.80026 0.003336 0.003082 0.015396 17.96627 4.16277 5.31371 -0.003336 0.003082 -0.015396 7.99839 3.85078 5.43603 -0.003336 -0.003082 -0.015396 10.99888 3.85078 3.92258 0.003336 -0.003082 0.015396 20.78069 5.07432 6.04193 0.011960 0.000421 -0.013972 18.15234 5.07432 3.07204 -0.011960 0.000421 0.013972 8.18446 2.93923 3.19436 -0.011960 -0.000421 0.013972 10.81281 2.93923 6.16425 0.011960 -0.000421 -0.013972 20.92524 6.58169 4.11528 -0.003124 -0.001610 0.004799 18.00779 6.58169 4.99870 0.003124 -0.001610 -0.004799 8.03991 1.43186 5.12101 0.003124 0.001610 -0.004799 10.95736 1.43186 4.23759 -0.003124 0.001610 0.004799 20.40263 1.45325 8.86771 -0.006459 -0.018436 0.001264 18.53040 1.45325 0.24626 0.006459 -0.018436 -0.001264 8.56252 6.56030 0.36858 0.006459 0.018436 -0.001264 10.43475 6.56030 8.99003 -0.006459 0.018436 0.001264 21.32896 2.96071 1.21394 0.003264 -0.003405 0.008816 17.60406 2.96071 7.90004 -0.003264 -0.003405 -0.008816 7.63618 5.05284 8.02235 -0.003264 0.003405 -0.008816 11.36108 5.05284 1.33625 0.003264 0.003405 0.008816 22.85496 5.33715 4.81028 -0.012470 -0.001348 0.004583 16.07806 5.33715 4.30369 0.012470 -0.001348 -0.004583 6.11019 2.67640 4.42601 0.012470 0.001348 -0.004583 12.88708 2.67640 4.93260 -0.012470 0.001348 0.004583 3.39876 2.68854 0.10150 0.021723 -0.002676 0.008014 15.59851 2.68854 9.25710 -0.021723 -0.002676 -0.008014 25.56639 5.32501 9.13479 -0.021723 0.002676 -0.008014 13.36663 5.32501 -0.02081 0.021723 0.002676 0.008014 0.78730 0.00000 1.92259 -0.004293 0.000000 -0.000081 18.20997 0.00000 7.43602 0.004293 0.000000 0.000081 10.01932 0.00000 6.64327 0.003175 0.000000 0.006692 8.97795 0.00000 2.71534 -0.003175 0.000000 -0.006692 3.64795 2.72321 6.11075 0.004845 -0.000593 0.004897 15.34931 2.72321 3.24786 -0.004845 -0.000593 -0.004897 25.31719 5.29034 3.12554 -0.004845 0.000593 -0.004897 13.61583 5.29034 5.98843 0.004845 0.000593 0.004897 20.47007 5.83590 1.46828 -0.005344 -0.004865 0.002130 18.46295 5.83590 7.64570 0.005344 -0.004865 -0.002130 8.49507 2.17765 7.76801 0.005344 0.004865 -0.002130 10.50219 2.17765 1.59059 -0.005344 0.004865 0.002130 19.82853 2.17011 6.23915 0.012402 -0.014238 0.000505 19.10450 2.17011 2.87482 -0.012402 -0.014238 -0.000505 9.13662 5.84344 2.99714 -0.012402 0.014238 -0.000505 9.86065 5.84344 6.36147 0.012402 0.014238 0.000505 3.61637 3.00310 3.18773 0.007871 0.000962 0.007452 15.38089 3.00310 6.17087 -0.007871 0.000962 -0.007452 25.34877 5.01045 6.04856 -0.007871 -0.000962 -0.007452 13.58425 5.01045 3.06542 0.007871 -0.000962 0.007452 12.27592 0.00000 7.94624 -0.005372 -0.000000 -0.006521 6.72134 0.00000 1.41236 0.005372 0.000000 0.006521 1.76067 0.00000 2.06704 -0.010143 0.000000 0.013665 17.23659 0.00000 7.29156 0.010143 -0.000000 -0.013665 0.38671 0.00000 2.80777 -0.021696 0.000000 -0.000677 18.61055 0.00000 6.55084 0.021696 0.000000 0.000677 10.93179 0.00000 7.05382 -0.014982 0.000000 -0.020634 8.06548 0.00000 2.30479 0.014982 -0.000000 0.020634 9.41685 0.00000 7.40550 0.002959 0.000000 0.001482 9.58042 0.00000 1.95310 -0.002959 -0.000000 -0.001482 4.25862 2.42185 6.85087 0.000886 0.007012 0.006336 14.73864 2.42185 2.50774 -0.000886 0.007012 -0.006336 24.70652 5.59170 2.38542 -0.000886 -0.007012 -0.006336 14.22650 5.59170 6.72855 0.000886 -0.007012 0.006336 3.11161 1.92426 5.86995 0.002426 0.006651 0.009352 15.88565 1.92426 3.48865 -0.002426 0.006651 -0.009352 25.85353 6.08929 3.36634 -0.002426 -0.006651 -0.009352 13.07949 6.08929 5.74764 0.002426 -0.006651 0.009352 21.35816 5.78946 1.03658 0.004950 0.003548 0.001862 17.57487 5.78946 8.07740 -0.004950 0.003548 -0.001862 7.60699 2.22409 8.19971 -0.004950 -0.003548 -0.001862 11.39028 2.22409 1.15889 0.004950 -0.003548 0.001862 20.65691 6.27561 2.33348 -0.000911 0.003572 0.004478 18.27611 6.27561 6.78049 0.000911 0.003572 -0.004478 8.30823 1.73794 6.90281 0.000911 -0.003572 -0.004478 10.68903 1.73794 2.45580 -0.000911 -0.003572 0.004478 20.50847 2.05823 5.54934 0.001816 0.019195 -0.000249 18.42456 2.05823 3.56464 -0.001816 0.019195 0.000249 8.45668 5.95532 3.68695 -0.001816 -0.019195 0.000249 10.54059 5.95532 5.67165 0.001816 -0.019195 -0.000249 20.15071 1.68320 7.03718 0.014599 0.021445 -0.016968 18.78231 1.68320 2.07679 -0.014599 0.021445 0.016968 8.81443 6.33035 2.19911 -0.014599 -0.021445 0.016968 10.18283 6.33035 7.15950 0.014599 -0.021445 -0.016968 3.69990 2.02164 3.09863 0.002555 -0.007494 -0.000085 15.29736 2.02164 6.25998 -0.002555 -0.007494 0.000085 25.26524 5.99191 6.13766 -0.002555 0.007494 0.000085 13.66778 5.99191 2.97631 0.002555 0.007494 -0.000085 22.71237 3.21835 2.47265 -0.009539 -0.000153 -0.002136 16.22065 3.21835 6.64133 0.009539 -0.000153 0.002136 6.25277 4.79520 6.76364 0.009539 0.000153 0.002136 12.74449 4.79520 2.59496 -0.009539 0.000153 -0.002136 13.22317 0.00000 7.65154 0.010760 0.000000 -0.008653 5.77410 0.00000 1.70707 -0.010760 -0.000000 0.008653 12.25050 0.00000 8.92651 0.011300 0.000000 0.003323 6.74677 0.00000 0.43209 -0.011300 0.000000 -0.003323 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8297174691 eV energy without entropy= -689.8297174691 energy(sigma->0) = -689.82971747 d Force = 0.6237620E-03[ 0.370E-03, 0.878E-03] d Energy = 0.6466036E-03-0.228E-04 d Force =-0.1701317E+00[-0.170E+00,-0.170E+00] d Ewald =-0.7069492E-01-0.994E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000647 1 .order -0.000649 -0.000912 -0.000387 (g-gl).g = 0.225E-02 g.g = 0.225E-02 gl.gl = 0.204E-02 g(Force) = 0.220E-02 g(Stress)= 0.507E-04 ortho =-0.709E-05 gamma = 1.10600 trial = 0.40719 opt step = 0.70702 (harmonic = 0.70702) maximal distance =0.00171040 next E = -689.829862 (d E = -0.00079) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.6181812E-03 (-0.4538414E-02) number of electron 560.0000005 magnetization augmentation part 35.0878333 magnetization free energy = -0.677536026356E+03 energy without entropy= -0.677536026356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.6661428E-04 (-0.1049160E-03) number of electron 560.0000005 magnetization augmentation part 35.0887530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0928 1.0928 free energy = -0.677536092970E+03 energy without entropy= -0.677536092970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1572372E-04 (-0.3737063E-05) number of electron 560.0000005 magnetization augmentation part 35.0889415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4061 1.0543 1.7579 free energy = -0.677536077247E+03 energy without entropy= -0.677536077247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.4810747E-05 (-0.1674354E-05) number of electron 560.0000005 magnetization augmentation part 35.0889415 magnetization free energy = -0.677536072436E+03 energy without entropy= -0.677536072436E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5559 2 -35.5559 3 -35.1958 4 -35.1958 5 -35.0967 6 -35.0967 7 -35.0967 8 -35.0967 9 -39.1468 10 -39.2366 11 -39.0873 12 -39.0873 13 -39.0801 14 -39.0801 15 -39.0801 16 -39.0801 17 -95.1503 18 -95.1503 19 -95.1503 20 -95.1503 21 -94.8882 22 -94.8882 23 -94.8882 24 -94.8882 25 -93.8970 26 -93.8970 27 -93.3966 28 -93.3966 29 -93.2580 30 -93.2580 31 -93.2580 32 -93.2580 33 -74.4470 34 -74.4470 35 -74.4470 36 -74.4470 37 -74.6391 38 -74.6391 39 -74.6391 40 -74.6391 41 -74.6415 42 -74.6415 43 -74.6415 44 -74.6415 45 -74.8238 46 -74.8238 47 -74.8238 48 -74.8238 49 -74.6403 50 -74.6403 51 -74.6403 52 -74.6403 53 -74.5371 54 -74.5371 55 -74.5371 56 -74.5371 57 -74.7244 58 -74.7244 59 -74.7244 60 -74.7244 61 -74.2204 62 -74.2205 63 -74.2204 64 -74.2205 65 -75.2336 66 -75.2336 67 -74.8870 68 -74.8870 69 -75.1325 70 -75.1325 71 -75.1325 72 -75.1325 73 -74.8943 74 -74.8943 75 -74.8943 76 -74.8943 77 -75.3024 78 -75.3024 79 -75.3024 80 -75.3024 81 -75.1730 82 -75.1730 83 -75.1730 84 -75.1730 85 -75.0812 86 -75.0812 87 -38.7462 88 -38.7462 89 -39.1313 90 -39.1313 91 -38.0232 92 -38.0232 93 -38.9727 94 -38.9727 95 -38.2829 96 -38.2829 97 -38.2829 98 -38.2829 99 -38.6029 100 -38.6029 101 -38.6029 102 -38.6029 103 -38.2997 104 -38.2997 105 -38.2997 106 -38.2997 107 -38.5281 108 -38.5281 109 -38.5281 110 -38.5281 111 -39.0645 112 -39.0645 113 -39.0645 114 -39.0645 115 -38.7352 116 -38.7352 117 -38.7352 118 -38.7352 119 -38.6650 120 -38.6650 121 -38.6650 122 -38.6650 123 -38.5249 124 -38.5249 125 -38.5249 126 -38.5249 127 -38.5928 128 -38.5928 129 -38.7500 130 -38.7500 E-fermi : -0.2731 XC(G=0): -8.5165 alpha+bet : -7.6887 Fermi energy: -0.2730838076 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2716 2.00000 2 -28.2716 2.00000 3 -27.9282 2.00000 4 -27.9282 2.00000 5 -27.8245 2.00000 6 -27.8245 2.00000 7 -27.8184 2.00000 8 -27.8183 2.00000 9 -23.5666 2.00000 10 -23.5578 2.00000 11 -23.5026 2.00000 12 -23.4996 2.00000 13 -23.2943 2.00000 14 -23.2885 2.00000 15 -23.2337 2.00000 16 -23.2292 2.00000 17 -20.0906 2.00000 18 -20.0687 2.00000 19 -20.0088 2.00000 20 -19.9944 2.00000 21 -19.9506 2.00000 22 -19.9288 2.00000 23 -19.9276 2.00000 24 -19.9245 2.00000 25 -19.8575 2.00000 26 -19.8464 2.00000 27 -19.8414 2.00000 28 -19.8370 2.00000 29 -19.7400 2.00000 30 -19.7368 2.00000 31 -19.7094 2.00000 32 -19.7049 2.00000 33 -19.6978 2.00000 34 -19.6867 2.00000 35 -19.6790 2.00000 36 -19.6736 2.00000 37 -19.4280 2.00000 38 -19.3823 2.00000 39 -19.3811 2.00000 40 -19.3710 2.00000 41 -19.3316 2.00000 42 -19.3301 2.00000 43 -19.3211 2.00000 44 -19.3174 2.00000 45 -19.2961 2.00000 46 -19.2929 2.00000 47 -19.2377 2.00000 48 -19.2292 2.00000 49 -19.2108 2.00000 50 -19.1671 2.00000 51 -19.1350 2.00000 52 -19.1117 2.00000 53 -19.1073 2.00000 54 -19.0994 2.00000 55 -19.0492 2.00000 56 -19.0492 2.00000 57 -19.0465 2.00000 58 -19.0354 2.00000 59 -19.0075 2.00000 60 -18.9844 2.00000 61 -18.9485 2.00000 62 -18.9215 2.00000 63 -13.5444 2.00000 64 -13.5431 2.00000 65 -13.0082 2.00000 66 -13.0020 2.00000 67 -12.9648 2.00000 68 -12.9617 2.00000 69 -12.8682 2.00000 70 -12.8649 2.00000 71 -11.7739 2.00000 72 -11.7738 2.00000 73 -11.7706 2.00000 74 -11.7690 2.00000 75 -11.7444 2.00000 76 -11.7443 2.00000 77 -11.4599 2.00000 78 -11.4568 2.00000 79 -11.4307 2.00000 80 -11.4271 2.00000 81 -11.4201 2.00000 82 -11.4200 2.00000 83 -11.3980 2.00000 84 -11.3918 2.00000 85 -11.3678 2.00000 86 -11.3635 2.00000 87 -11.3381 2.00000 88 -11.3345 2.00000 89 -11.3117 2.00000 90 -11.3086 2.00000 91 -11.3076 2.00000 92 -11.3075 2.00000 93 -11.2962 2.00000 94 -11.2948 2.00000 95 -9.6193 2.00000 96 -9.4526 2.00000 97 -9.4149 2.00000 98 -9.2810 2.00000 99 -9.2478 2.00000 100 -9.0426 2.00000 101 -9.0322 2.00000 102 -8.8796 2.00000 103 -8.1283 2.00000 104 -8.0108 2.00000 105 -7.9017 2.00000 106 -7.8796 2.00000 107 -7.8624 2.00000 108 -7.8476 2.00000 109 -7.7998 2.00000 110 -7.7962 2.00000 111 -7.7573 2.00000 112 -7.6852 2.00000 113 -7.6681 2.00000 114 -7.6562 2.00000 115 -7.6222 2.00000 116 -7.5927 2.00000 117 -7.5796 2.00000 118 -7.5540 2.00000 119 -7.5099 2.00000 120 -7.5056 2.00000 121 -7.4390 2.00000 122 -7.3609 2.00000 123 -7.3501 2.00000 124 -7.2325 2.00000 125 -7.1570 2.00000 126 -7.1523 2.00000 127 -7.1228 2.00000 128 -7.0558 2.00000 129 -6.9443 2.00000 130 -6.9052 2.00000 131 -6.8084 2.00000 132 -6.7997 2.00000 133 -6.7565 2.00000 134 -6.7489 2.00000 135 -6.7006 2.00000 136 -6.6557 2.00000 137 -6.5708 2.00000 138 -6.5444 2.00000 139 -6.5337 2.00000 140 -6.4231 2.00000 141 -6.4121 2.00000 142 -6.4000 2.00000 143 -6.2732 2.00000 144 -6.2658 2.00000 145 -6.1194 2.00000 146 -6.1157 2.00000 147 -5.9287 2.00000 148 -5.8893 2.00000 149 -5.5256 2.00000 150 -5.4894 2.00000 151 -5.3482 2.00000 152 -5.3259 2.00000 153 -5.1242 2.00000 154 -5.0919 2.00000 155 -5.0733 2.00000 156 -5.0152 2.00000 157 -5.0016 2.00000 158 -4.8435 2.00000 159 -4.7443 2.00000 160 -4.7195 2.00000 161 -4.7050 2.00000 162 -4.6073 2.00000 163 -4.5893 2.00000 164 -4.5463 2.00000 165 -4.5046 2.00000 166 -4.4791 2.00000 167 -4.3234 2.00000 168 -4.3078 2.00000 169 -3.9518 2.00000 170 -3.8715 2.00000 171 -3.8428 2.00000 172 -3.7976 2.00000 173 -3.7761 2.00000 174 -3.7549 2.00000 175 -3.6706 2.00000 176 -3.6404 2.00000 177 -3.6285 2.00000 178 -3.6073 2.00000 179 -3.5638 2.00000 180 -3.5167 2.00000 181 -3.4352 2.00000 182 -3.4352 2.00000 183 -3.4292 2.00000 184 -3.3983 2.00000 185 -3.3569 2.00000 186 -3.3439 2.00000 187 -3.3126 2.00000 188 -3.2900 2.00000 189 -3.2862 2.00000 190 -3.2620 2.00000 191 -3.1951 2.00000 192 -3.1577 2.00000 193 -3.1342 2.00000 194 -3.1109 2.00000 195 -3.0833 2.00000 196 -3.0116 2.00000 197 -3.0028 2.00000 198 -2.9855 2.00000 199 -2.9692 2.00000 200 -2.9197 2.00000 201 -2.9031 2.00000 202 -2.8247 2.00000 203 -2.7801 2.00000 204 -2.7670 2.00000 205 -2.7589 2.00000 206 -2.7327 2.00000 207 -2.7083 2.00000 208 -2.6895 2.00000 209 -2.5787 2.00000 210 -2.5634 2.00000 211 -2.4625 2.00000 212 -2.4343 2.00000 213 -2.4205 2.00000 214 -2.4190 2.00000 215 -2.3468 2.00000 216 -2.3204 2.00000 217 -2.3119 2.00000 218 -2.2675 2.00000 219 -2.2315 2.00000 220 -2.1765 2.00000 221 -2.1112 2.00000 222 -2.1033 2.00000 223 -2.0900 2.00000 224 -1.9732 2.00000 225 -1.9680 2.00000 226 -1.9550 2.00000 227 -1.9419 2.00000 228 -1.9264 2.00000 229 -1.7184 2.00000 230 -1.7148 2.00000 231 -1.7063 2.00000 232 -1.6881 2.00000 233 -1.6538 2.00000 234 -1.6507 2.00000 235 -1.5778 2.00000 236 -1.5489 2.00000 237 -1.4560 2.00000 238 -1.4422 2.00000 239 -1.4332 2.00000 240 -1.3721 2.00000 241 -1.3443 2.00000 242 -1.3374 2.00000 243 -1.3287 2.00000 244 -1.3257 2.00000 245 -1.3123 2.00000 246 -1.2612 2.00000 247 -1.2513 2.00000 248 -1.2381 2.00000 249 -1.2305 2.00000 250 -1.1906 2.00000 251 -1.1678 2.00000 252 -1.1496 2.00000 253 -1.1377 2.00000 254 -1.1111 2.00000 255 -1.1030 2.00000 256 -1.0965 2.00000 257 -1.0743 2.00000 258 -1.0726 2.00000 259 -1.0608 2.00000 260 -1.0549 2.00000 261 -1.0234 2.00000 262 -1.0163 2.00000 263 -1.0102 2.00000 264 -1.0030 2.00000 265 -1.0019 2.00000 266 -0.9908 2.00000 267 -0.9374 2.00000 268 -0.9237 2.00000 269 -0.9021 2.00000 270 -0.8889 2.00000 271 -0.8486 2.00000 272 -0.8429 2.00000 273 -0.8377 2.00000 274 -0.8281 2.00000 275 -0.7521 2.00000 276 -0.7432 2.00000 277 -0.7279 2.00000 278 -0.7171 2.00000 279 -0.5238 2.00000 280 -0.5148 2.00000 281 4.4281 0.00000 282 5.5638 0.00000 283 5.7377 0.00000 284 6.0747 0.00000 285 6.1763 0.00000 286 6.3260 0.00000 287 6.3961 0.00000 288 6.4384 0.00000 289 6.5829 0.00000 290 6.6855 0.00000 291 6.7823 0.00000 292 6.8814 0.00000 293 6.9423 0.00000 294 6.9771 0.00000 295 7.1129 0.00000 296 7.1158 0.00000 297 7.1214 0.00000 298 7.2193 0.00000 299 7.3204 0.00000 300 7.4223 0.00000 301 7.4515 0.00000 302 7.4861 0.00000 303 7.5350 0.00000 304 7.5529 0.00000 305 7.5546 0.00000 306 7.5646 0.00000 307 7.5852 0.00000 308 7.6957 0.00000 309 7.7040 0.00000 310 7.7493 0.00000 311 7.7855 0.00000 312 7.7925 0.00000 313 7.8294 0.00000 314 7.9111 0.00000 315 7.9186 0.00000 316 7.9270 0.00000 317 7.9542 0.00000 318 7.9608 0.00000 319 7.9906 0.00000 320 8.0162 0.00000 321 8.0433 0.00000 322 8.0571 0.00000 323 8.1068 0.00000 324 8.1674 0.00000 325 8.2270 0.00000 326 8.2323 0.00000 327 8.2368 0.00000 328 8.2827 0.00000 329 8.3407 0.00000 330 8.3724 0.00000 331 8.4160 0.00000 332 8.4567 0.00000 333 8.4726 0.00000 334 8.4854 0.00000 335 8.4887 0.00000 336 8.5204 0.00000 337 8.5583 0.00000 338 8.5743 0.00000 339 8.6592 0.00000 340 8.6787 0.00000 341 8.6932 0.00000 342 8.7201 0.00000 343 8.7296 0.00000 344 8.7533 0.00000 345 8.7706 0.00000 346 8.8274 0.00000 347 8.8462 0.00000 348 8.8844 0.00000 349 8.9069 0.00000 350 8.9906 0.00000 351 9.0167 0.00000 352 9.0351 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2716 2.00000 2 -28.2716 2.00000 3 -27.9282 2.00000 4 -27.9282 2.00000 5 -27.8245 2.00000 6 -27.8245 2.00000 7 -27.8184 2.00000 8 -27.8184 2.00000 9 -23.5659 2.00000 10 -23.5586 2.00000 11 -23.5034 2.00000 12 -23.4988 2.00000 13 -23.2947 2.00000 14 -23.2881 2.00000 15 -23.2333 2.00000 16 -23.2297 2.00000 17 -20.0905 2.00000 18 -20.0682 2.00000 19 -20.0091 2.00000 20 -19.9958 2.00000 21 -19.9461 2.00000 22 -19.9336 2.00000 23 -19.9280 2.00000 24 -19.9218 2.00000 25 -19.8589 2.00000 26 -19.8469 2.00000 27 -19.8398 2.00000 28 -19.8383 2.00000 29 -19.7386 2.00000 30 -19.7380 2.00000 31 -19.7130 2.00000 32 -19.7021 2.00000 33 -19.6942 2.00000 34 -19.6868 2.00000 35 -19.6829 2.00000 36 -19.6718 2.00000 37 -19.4260 2.00000 38 -19.3834 2.00000 39 -19.3821 2.00000 40 -19.3724 2.00000 41 -19.3355 2.00000 42 -19.3261 2.00000 43 -19.3203 2.00000 44 -19.3189 2.00000 45 -19.2963 2.00000 46 -19.2903 2.00000 47 -19.2440 2.00000 48 -19.2261 2.00000 49 -19.2031 2.00000 50 -19.1727 2.00000 51 -19.1334 2.00000 52 -19.1118 2.00000 53 -19.1069 2.00000 54 -19.1006 2.00000 55 -19.0499 2.00000 56 -19.0488 2.00000 57 -19.0466 2.00000 58 -19.0347 2.00000 59 -19.0076 2.00000 60 -18.9842 2.00000 61 -18.9485 2.00000 62 -18.9217 2.00000 63 -13.5438 2.00000 64 -13.5437 2.00000 65 -13.0055 2.00000 66 -13.0050 2.00000 67 -12.9634 2.00000 68 -12.9630 2.00000 69 -12.8666 2.00000 70 -12.8663 2.00000 71 -11.7741 2.00000 72 -11.7737 2.00000 73 -11.7701 2.00000 74 -11.7695 2.00000 75 -11.7444 2.00000 76 -11.7443 2.00000 77 -11.4585 2.00000 78 -11.4584 2.00000 79 -11.4301 2.00000 80 -11.4299 2.00000 81 -11.4191 2.00000 82 -11.4187 2.00000 83 -11.3953 2.00000 84 -11.3953 2.00000 85 -11.3655 2.00000 86 -11.3654 2.00000 87 -11.3362 2.00000 88 -11.3362 2.00000 89 -11.3106 2.00000 90 -11.3102 2.00000 91 -11.3076 2.00000 92 -11.3074 2.00000 93 -11.2954 2.00000 94 -11.2954 2.00000 95 -9.6061 2.00000 96 -9.4887 2.00000 97 -9.3986 2.00000 98 -9.2865 2.00000 99 -9.2117 2.00000 100 -9.0965 2.00000 101 -8.9967 2.00000 102 -8.8873 2.00000 103 -8.1204 2.00000 104 -8.0123 2.00000 105 -7.9451 2.00000 106 -7.8638 2.00000 107 -7.8455 2.00000 108 -7.8399 2.00000 109 -7.7994 2.00000 110 -7.7984 2.00000 111 -7.7358 2.00000 112 -7.7312 2.00000 113 -7.6333 2.00000 114 -7.6275 2.00000 115 -7.6228 2.00000 116 -7.6069 2.00000 117 -7.5776 2.00000 118 -7.5703 2.00000 119 -7.5120 2.00000 120 -7.5032 2.00000 121 -7.4273 2.00000 122 -7.3765 2.00000 123 -7.3063 2.00000 124 -7.2452 2.00000 125 -7.2006 2.00000 126 -7.1514 2.00000 127 -7.1263 2.00000 128 -7.1128 2.00000 129 -6.8900 2.00000 130 -6.8745 2.00000 131 -6.8406 2.00000 132 -6.7998 2.00000 133 -6.7489 2.00000 134 -6.7064 2.00000 135 -6.7033 2.00000 136 -6.6547 2.00000 137 -6.6038 2.00000 138 -6.5683 2.00000 139 -6.5127 2.00000 140 -6.4275 2.00000 141 -6.4086 2.00000 142 -6.4022 2.00000 143 -6.2696 2.00000 144 -6.2673 2.00000 145 -6.1259 2.00000 146 -6.1073 2.00000 147 -5.9207 2.00000 148 -5.8977 2.00000 149 -5.5135 2.00000 150 -5.4979 2.00000 151 -5.3667 2.00000 152 -5.3223 2.00000 153 -5.1120 2.00000 154 -5.0923 2.00000 155 -5.0728 2.00000 156 -5.0329 2.00000 157 -4.9280 2.00000 158 -4.8992 2.00000 159 -4.7434 2.00000 160 -4.7407 2.00000 161 -4.6410 2.00000 162 -4.6189 2.00000 163 -4.5861 2.00000 164 -4.5670 2.00000 165 -4.5044 2.00000 166 -4.4947 2.00000 167 -4.3306 2.00000 168 -4.3049 2.00000 169 -3.9622 2.00000 170 -3.8862 2.00000 171 -3.8226 2.00000 172 -3.7961 2.00000 173 -3.7731 2.00000 174 -3.7443 2.00000 175 -3.6917 2.00000 176 -3.6725 2.00000 177 -3.6031 2.00000 178 -3.5967 2.00000 179 -3.5643 2.00000 180 -3.5406 2.00000 181 -3.4405 2.00000 182 -3.4324 2.00000 183 -3.4068 2.00000 184 -3.3875 2.00000 185 -3.3417 2.00000 186 -3.3402 2.00000 187 -3.3217 2.00000 188 -3.3115 2.00000 189 -3.2726 2.00000 190 -3.2606 2.00000 191 -3.2068 2.00000 192 -3.1307 2.00000 193 -3.1291 2.00000 194 -3.0969 2.00000 195 -3.0777 2.00000 196 -3.0496 2.00000 197 -3.0411 2.00000 198 -3.0077 2.00000 199 -2.9470 2.00000 200 -2.8985 2.00000 201 -2.8631 2.00000 202 -2.8496 2.00000 203 -2.7661 2.00000 204 -2.7657 2.00000 205 -2.7449 2.00000 206 -2.7382 2.00000 207 -2.7085 2.00000 208 -2.6940 2.00000 209 -2.5882 2.00000 210 -2.5565 2.00000 211 -2.4562 2.00000 212 -2.4530 2.00000 213 -2.4023 2.00000 214 -2.3955 2.00000 215 -2.3563 2.00000 216 -2.3218 2.00000 217 -2.3137 2.00000 218 -2.2951 2.00000 219 -2.2506 2.00000 220 -2.1482 2.00000 221 -2.1249 2.00000 222 -2.0947 2.00000 223 -2.0780 2.00000 224 -1.9773 2.00000 225 -1.9739 2.00000 226 -1.9540 2.00000 227 -1.9486 2.00000 228 -1.9335 2.00000 229 -1.7185 2.00000 230 -1.7155 2.00000 231 -1.6928 2.00000 232 -1.6791 2.00000 233 -1.6700 2.00000 234 -1.6218 2.00000 235 -1.5690 2.00000 236 -1.5683 2.00000 237 -1.4656 2.00000 238 -1.4529 2.00000 239 -1.4210 2.00000 240 -1.3684 2.00000 241 -1.3652 2.00000 242 -1.3388 2.00000 243 -1.3147 2.00000 244 -1.3111 2.00000 245 -1.3025 2.00000 246 -1.2814 2.00000 247 -1.2581 2.00000 248 -1.2414 2.00000 249 -1.2206 2.00000 250 -1.1900 2.00000 251 -1.1754 2.00000 252 -1.1531 2.00000 253 -1.1419 2.00000 254 -1.1333 2.00000 255 -1.1053 2.00000 256 -1.0977 2.00000 257 -1.0784 2.00000 258 -1.0656 2.00000 259 -1.0613 2.00000 260 -1.0340 2.00000 261 -1.0334 2.00000 262 -1.0099 2.00000 263 -0.9992 2.00000 264 -0.9958 2.00000 265 -0.9768 2.00000 266 -0.9600 2.00000 267 -0.9503 2.00000 268 -0.9425 2.00000 269 -0.9113 2.00000 270 -0.9024 2.00000 271 -0.8766 2.00000 272 -0.8457 2.00000 273 -0.8397 2.00000 274 -0.8224 2.00000 275 -0.7672 2.00000 276 -0.7320 2.00000 277 -0.7229 2.00000 278 -0.6932 2.00000 279 -0.5324 2.00000 280 -0.5223 2.00000 281 4.7796 0.00000 282 4.9392 0.00000 283 5.8560 0.00000 284 5.9294 0.00000 285 6.2284 0.00000 286 6.3878 0.00000 287 6.4126 0.00000 288 6.4784 0.00000 289 6.6445 0.00000 290 6.7460 0.00000 291 6.8973 0.00000 292 6.9630 0.00000 293 7.0244 0.00000 294 7.0355 0.00000 295 7.0370 0.00000 296 7.1552 0.00000 297 7.1823 0.00000 298 7.2947 0.00000 299 7.3040 0.00000 300 7.3214 0.00000 301 7.3910 0.00000 302 7.3939 0.00000 303 7.4950 0.00000 304 7.5431 0.00000 305 7.5691 0.00000 306 7.6203 0.00000 307 7.6442 0.00000 308 7.6522 0.00000 309 7.6716 0.00000 310 7.7192 0.00000 311 7.7399 0.00000 312 7.7739 0.00000 313 7.8032 0.00000 314 7.8263 0.00000 315 7.8638 0.00000 316 7.9082 0.00000 317 7.9254 0.00000 318 7.9773 0.00000 319 7.9935 0.00000 320 8.0260 0.00000 321 8.0550 0.00000 322 8.1197 0.00000 323 8.1212 0.00000 324 8.1627 0.00000 325 8.2239 0.00000 326 8.2331 0.00000 327 8.2661 0.00000 328 8.2675 0.00000 329 8.3289 0.00000 330 8.3367 0.00000 331 8.3535 0.00000 332 8.3913 0.00000 333 8.4373 0.00000 334 8.4693 0.00000 335 8.5328 0.00000 336 8.5534 0.00000 337 8.5535 0.00000 338 8.5937 0.00000 339 8.6497 0.00000 340 8.6930 0.00000 341 8.7135 0.00000 342 8.7232 0.00000 343 8.7432 0.00000 344 8.7596 0.00000 345 8.7642 0.00000 346 8.8223 0.00000 347 8.8779 0.00000 348 8.9200 0.00000 349 8.9282 0.00000 350 8.9592 0.00000 351 8.9876 0.00000 352 9.0157 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2716 2.00000 2 -28.2716 2.00000 3 -27.9282 2.00000 4 -27.9282 2.00000 5 -27.8245 2.00000 6 -27.8245 2.00000 7 -27.8184 2.00000 8 -27.8183 2.00000 9 -23.5652 2.00000 10 -23.5593 2.00000 11 -23.5042 2.00000 12 -23.4980 2.00000 13 -23.2951 2.00000 14 -23.2877 2.00000 15 -23.2329 2.00000 16 -23.2301 2.00000 17 -20.0908 2.00000 18 -20.0685 2.00000 19 -20.0087 2.00000 20 -19.9940 2.00000 21 -19.9408 2.00000 22 -19.9339 2.00000 23 -19.9331 2.00000 24 -19.9239 2.00000 25 -19.8610 2.00000 26 -19.8425 2.00000 27 -19.8417 2.00000 28 -19.8386 2.00000 29 -19.7395 2.00000 30 -19.7367 2.00000 31 -19.7151 2.00000 32 -19.6962 2.00000 33 -19.6947 2.00000 34 -19.6908 2.00000 35 -19.6838 2.00000 36 -19.6703 2.00000 37 -19.4240 2.00000 38 -19.3845 2.00000 39 -19.3829 2.00000 40 -19.3733 2.00000 41 -19.3398 2.00000 42 -19.3230 2.00000 43 -19.3212 2.00000 44 -19.3171 2.00000 45 -19.2967 2.00000 46 -19.2886 2.00000 47 -19.2497 2.00000 48 -19.2183 2.00000 49 -19.1988 2.00000 50 -19.1789 2.00000 51 -19.1348 2.00000 52 -19.1122 2.00000 53 -19.1060 2.00000 54 -19.1001 2.00000 55 -19.0503 2.00000 56 -19.0488 2.00000 57 -19.0467 2.00000 58 -19.0339 2.00000 59 -19.0078 2.00000 60 -18.9840 2.00000 61 -18.9484 2.00000 62 -18.9220 2.00000 63 -13.5443 2.00000 64 -13.5431 2.00000 65 -13.0081 2.00000 66 -13.0023 2.00000 67 -12.9644 2.00000 68 -12.9618 2.00000 69 -12.8685 2.00000 70 -12.8645 2.00000 71 -11.7744 2.00000 72 -11.7736 2.00000 73 -11.7700 2.00000 74 -11.7696 2.00000 75 -11.7445 2.00000 76 -11.7442 2.00000 77 -11.4597 2.00000 78 -11.4569 2.00000 79 -11.4304 2.00000 80 -11.4279 2.00000 81 -11.4209 2.00000 82 -11.4195 2.00000 83 -11.3985 2.00000 84 -11.3914 2.00000 85 -11.3675 2.00000 86 -11.3643 2.00000 87 -11.3383 2.00000 88 -11.3342 2.00000 89 -11.3121 2.00000 90 -11.3082 2.00000 91 -11.3081 2.00000 92 -11.3072 2.00000 93 -11.2962 2.00000 94 -11.2948 2.00000 95 -9.6197 2.00000 96 -9.4464 2.00000 97 -9.4057 2.00000 98 -9.2629 2.00000 99 -9.2573 2.00000 100 -9.0760 2.00000 101 -9.0627 2.00000 102 -8.8360 2.00000 103 -8.1218 2.00000 104 -8.0186 2.00000 105 -7.9184 2.00000 106 -7.8938 2.00000 107 -7.8534 2.00000 108 -7.8393 2.00000 109 -7.8155 2.00000 110 -7.7930 2.00000 111 -7.7526 2.00000 112 -7.6659 2.00000 113 -7.6517 2.00000 114 -7.6478 2.00000 115 -7.6125 2.00000 116 -7.5999 2.00000 117 -7.5737 2.00000 118 -7.5620 2.00000 119 -7.5092 2.00000 120 -7.4865 2.00000 121 -7.4242 2.00000 122 -7.4031 2.00000 123 -7.3557 2.00000 124 -7.2499 2.00000 125 -7.1577 2.00000 126 -7.1469 2.00000 127 -7.1287 2.00000 128 -7.0598 2.00000 129 -6.9805 2.00000 130 -6.9147 2.00000 131 -6.7728 2.00000 132 -6.7678 2.00000 133 -6.7586 2.00000 134 -6.7175 2.00000 135 -6.6769 2.00000 136 -6.6730 2.00000 137 -6.6087 2.00000 138 -6.5844 2.00000 139 -6.5154 2.00000 140 -6.4179 2.00000 141 -6.4097 2.00000 142 -6.3951 2.00000 143 -6.2774 2.00000 144 -6.2622 2.00000 145 -6.1353 2.00000 146 -6.0957 2.00000 147 -5.9129 2.00000 148 -5.9064 2.00000 149 -5.5457 2.00000 150 -5.4477 2.00000 151 -5.3868 2.00000 152 -5.3188 2.00000 153 -5.1209 2.00000 154 -5.1115 2.00000 155 -5.0437 2.00000 156 -5.0269 2.00000 157 -4.9544 2.00000 158 -4.8534 2.00000 159 -4.7805 2.00000 160 -4.7378 2.00000 161 -4.6597 2.00000 162 -4.6014 2.00000 163 -4.5840 2.00000 164 -4.5438 2.00000 165 -4.5168 2.00000 166 -4.5027 2.00000 167 -4.3351 2.00000 168 -4.3026 2.00000 169 -3.9782 2.00000 170 -3.8651 2.00000 171 -3.8431 2.00000 172 -3.7981 2.00000 173 -3.7657 2.00000 174 -3.7583 2.00000 175 -3.6608 2.00000 176 -3.6443 2.00000 177 -3.6373 2.00000 178 -3.5811 2.00000 179 -3.5665 2.00000 180 -3.5498 2.00000 181 -3.4694 2.00000 182 -3.4193 2.00000 183 -3.4128 2.00000 184 -3.3887 2.00000 185 -3.3552 2.00000 186 -3.3321 2.00000 187 -3.3162 2.00000 188 -3.2971 2.00000 189 -3.2728 2.00000 190 -3.2534 2.00000 191 -3.2027 2.00000 192 -3.1670 2.00000 193 -3.1343 2.00000 194 -3.1022 2.00000 195 -3.0575 2.00000 196 -3.0358 2.00000 197 -3.0319 2.00000 198 -2.9771 2.00000 199 -2.9599 2.00000 200 -2.8950 2.00000 201 -2.8738 2.00000 202 -2.8231 2.00000 203 -2.7698 2.00000 204 -2.7663 2.00000 205 -2.7623 2.00000 206 -2.7310 2.00000 207 -2.7302 2.00000 208 -2.6799 2.00000 209 -2.6003 2.00000 210 -2.5481 2.00000 211 -2.4821 2.00000 212 -2.4354 2.00000 213 -2.3903 2.00000 214 -2.3879 2.00000 215 -2.3826 2.00000 216 -2.3182 2.00000 217 -2.3170 2.00000 218 -2.2548 2.00000 219 -2.2207 2.00000 220 -2.1929 2.00000 221 -2.1050 2.00000 222 -2.0956 2.00000 223 -2.0951 2.00000 224 -1.9835 2.00000 225 -1.9827 2.00000 226 -1.9708 2.00000 227 -1.9469 2.00000 228 -1.9275 2.00000 229 -1.7152 2.00000 230 -1.7086 2.00000 231 -1.6925 2.00000 232 -1.6806 2.00000 233 -1.6744 2.00000 234 -1.6212 2.00000 235 -1.5713 2.00000 236 -1.5618 2.00000 237 -1.4524 2.00000 238 -1.4476 2.00000 239 -1.4434 2.00000 240 -1.3892 2.00000 241 -1.3715 2.00000 242 -1.3328 2.00000 243 -1.3220 2.00000 244 -1.3175 2.00000 245 -1.3013 2.00000 246 -1.2891 2.00000 247 -1.2398 2.00000 248 -1.2205 2.00000 249 -1.2088 2.00000 250 -1.1964 2.00000 251 -1.1833 2.00000 252 -1.1494 2.00000 253 -1.1441 2.00000 254 -1.1322 2.00000 255 -1.0926 2.00000 256 -1.0808 2.00000 257 -1.0789 2.00000 258 -1.0751 2.00000 259 -1.0710 2.00000 260 -1.0573 2.00000 261 -1.0333 2.00000 262 -1.0328 2.00000 263 -1.0034 2.00000 264 -0.9733 2.00000 265 -0.9668 2.00000 266 -0.9649 2.00000 267 -0.9581 2.00000 268 -0.9236 2.00000 269 -0.8987 2.00000 270 -0.8937 2.00000 271 -0.8793 2.00000 272 -0.8705 2.00000 273 -0.8388 2.00000 274 -0.8254 2.00000 275 -0.7644 2.00000 276 -0.7384 2.00000 277 -0.7204 2.00000 278 -0.6978 2.00000 279 -0.5293 2.00000 280 -0.5168 2.00000 281 4.9731 0.00000 282 5.1300 0.00000 283 5.2150 0.00000 284 5.7518 0.00000 285 6.3316 0.00000 286 6.3813 0.00000 287 6.5933 0.00000 288 6.6618 0.00000 289 6.7684 0.00000 290 6.8208 0.00000 291 6.8527 0.00000 292 6.9151 0.00000 293 7.0323 0.00000 294 7.1071 0.00000 295 7.1291 0.00000 296 7.1437 0.00000 297 7.1611 0.00000 298 7.1971 0.00000 299 7.2451 0.00000 300 7.2797 0.00000 301 7.3501 0.00000 302 7.4967 0.00000 303 7.5082 0.00000 304 7.5589 0.00000 305 7.5948 0.00000 306 7.6211 0.00000 307 7.6562 0.00000 308 7.6712 0.00000 309 7.6956 0.00000 310 7.6965 0.00000 311 7.7624 0.00000 312 7.7693 0.00000 313 7.7976 0.00000 314 7.8281 0.00000 315 7.8418 0.00000 316 7.8921 0.00000 317 7.8983 0.00000 318 7.9070 0.00000 319 7.9085 0.00000 320 8.0151 0.00000 321 8.0336 0.00000 322 8.0846 0.00000 323 8.1779 0.00000 324 8.2041 0.00000 325 8.2042 0.00000 326 8.2400 0.00000 327 8.2589 0.00000 328 8.2608 0.00000 329 8.3537 0.00000 330 8.3888 0.00000 331 8.4035 0.00000 332 8.4369 0.00000 333 8.4428 0.00000 334 8.4982 0.00000 335 8.5138 0.00000 336 8.5170 0.00000 337 8.5416 0.00000 338 8.5708 0.00000 339 8.6120 0.00000 340 8.6151 0.00000 341 8.6463 0.00000 342 8.6571 0.00000 343 8.6930 0.00000 344 8.7855 0.00000 345 8.7921 0.00000 346 8.8103 0.00000 347 8.8319 0.00000 348 8.8740 0.00000 349 8.8912 0.00000 350 8.9499 0.00000 351 8.9804 0.00000 352 8.9860 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2716 2.00000 2 -28.2716 2.00000 3 -27.9282 2.00000 4 -27.9282 2.00000 5 -27.8245 2.00000 6 -27.8244 2.00000 7 -27.8184 2.00000 8 -27.8183 2.00000 9 -23.5664 2.00000 10 -23.5575 2.00000 11 -23.5025 2.00000 12 -23.4995 2.00000 13 -23.2946 2.00000 14 -23.2889 2.00000 15 -23.2339 2.00000 16 -23.2294 2.00000 17 -20.0933 2.00000 18 -20.0680 2.00000 19 -20.0261 2.00000 20 -19.9776 2.00000 21 -19.9460 2.00000 22 -19.9301 2.00000 23 -19.9277 2.00000 24 -19.9231 2.00000 25 -19.8564 2.00000 26 -19.8500 2.00000 27 -19.8381 2.00000 28 -19.8345 2.00000 29 -19.7395 2.00000 30 -19.7366 2.00000 31 -19.7148 2.00000 32 -19.7144 2.00000 33 -19.6964 2.00000 34 -19.6860 2.00000 35 -19.6834 2.00000 36 -19.6612 2.00000 37 -19.4225 2.00000 38 -19.3842 2.00000 39 -19.3802 2.00000 40 -19.3710 2.00000 41 -19.3319 2.00000 42 -19.3305 2.00000 43 -19.3213 2.00000 44 -19.3182 2.00000 45 -19.2949 2.00000 46 -19.2872 2.00000 47 -19.2385 2.00000 48 -19.2268 2.00000 49 -19.2142 2.00000 50 -19.1703 2.00000 51 -19.1323 2.00000 52 -19.1152 2.00000 53 -19.1085 2.00000 54 -19.1000 2.00000 55 -19.0504 2.00000 56 -19.0498 2.00000 57 -19.0492 2.00000 58 -19.0353 2.00000 59 -19.0069 2.00000 60 -18.9836 2.00000 61 -18.9487 2.00000 62 -18.9219 2.00000 63 -13.5463 2.00000 64 -13.5457 2.00000 65 -13.0092 2.00000 66 -13.0036 2.00000 67 -12.9574 2.00000 68 -12.9563 2.00000 69 -12.8688 2.00000 70 -12.8638 2.00000 71 -11.7748 2.00000 72 -11.7742 2.00000 73 -11.7708 2.00000 74 -11.7693 2.00000 75 -11.7466 2.00000 76 -11.7461 2.00000 77 -11.4601 2.00000 78 -11.4571 2.00000 79 -11.4314 2.00000 80 -11.4277 2.00000 81 -11.4200 2.00000 82 -11.4198 2.00000 83 -11.3992 2.00000 84 -11.3924 2.00000 85 -11.3677 2.00000 86 -11.3634 2.00000 87 -11.3384 2.00000 88 -11.3344 2.00000 89 -11.3109 2.00000 90 -11.3087 2.00000 91 -11.3086 2.00000 92 -11.3073 2.00000 93 -11.2964 2.00000 94 -11.2944 2.00000 95 -9.5716 2.00000 96 -9.3866 2.00000 97 -9.3674 2.00000 98 -9.3226 2.00000 99 -9.1960 2.00000 100 -9.1209 2.00000 101 -9.0993 2.00000 102 -8.9399 2.00000 103 -8.0821 2.00000 104 -8.0735 2.00000 105 -7.9912 2.00000 106 -7.8773 2.00000 107 -7.8691 2.00000 108 -7.8534 2.00000 109 -7.7852 2.00000 110 -7.7548 2.00000 111 -7.7361 2.00000 112 -7.7010 2.00000 113 -7.6674 2.00000 114 -7.6582 2.00000 115 -7.6443 2.00000 116 -7.6036 2.00000 117 -7.5571 2.00000 118 -7.5400 2.00000 119 -7.4920 2.00000 120 -7.4798 2.00000 121 -7.4612 2.00000 122 -7.3467 2.00000 123 -7.3339 2.00000 124 -7.2680 2.00000 125 -7.2252 2.00000 126 -7.1310 2.00000 127 -7.0492 2.00000 128 -7.0421 2.00000 129 -6.8935 2.00000 130 -6.8922 2.00000 131 -6.8512 2.00000 132 -6.8048 2.00000 133 -6.7283 2.00000 134 -6.7236 2.00000 135 -6.6984 2.00000 136 -6.6668 2.00000 137 -6.5459 2.00000 138 -6.5246 2.00000 139 -6.5125 2.00000 140 -6.4617 2.00000 141 -6.4498 2.00000 142 -6.3395 2.00000 143 -6.3299 2.00000 144 -6.2980 2.00000 145 -6.1199 2.00000 146 -6.1104 2.00000 147 -5.9230 2.00000 148 -5.8865 2.00000 149 -5.5316 2.00000 150 -5.4655 2.00000 151 -5.3281 2.00000 152 -5.3115 2.00000 153 -5.1523 2.00000 154 -5.0975 2.00000 155 -5.0461 2.00000 156 -5.0356 2.00000 157 -4.9820 2.00000 158 -4.8395 2.00000 159 -4.7327 2.00000 160 -4.7043 2.00000 161 -4.6937 2.00000 162 -4.6504 2.00000 163 -4.6249 2.00000 164 -4.5355 2.00000 165 -4.4822 2.00000 166 -4.4461 2.00000 167 -4.4126 2.00000 168 -4.3854 2.00000 169 -3.9387 2.00000 170 -3.9281 2.00000 171 -3.8811 2.00000 172 -3.7704 2.00000 173 -3.7536 2.00000 174 -3.7331 2.00000 175 -3.6352 2.00000 176 -3.6133 2.00000 177 -3.5543 2.00000 178 -3.4958 2.00000 179 -3.4946 2.00000 180 -3.4788 2.00000 181 -3.4755 2.00000 182 -3.4003 2.00000 183 -3.3814 2.00000 184 -3.3682 2.00000 185 -3.3363 2.00000 186 -3.3332 2.00000 187 -3.3037 2.00000 188 -3.2878 2.00000 189 -3.2855 2.00000 190 -3.2367 2.00000 191 -3.2305 2.00000 192 -3.2128 2.00000 193 -3.1645 2.00000 194 -3.1189 2.00000 195 -3.1053 2.00000 196 -3.0598 2.00000 197 -3.0439 2.00000 198 -3.0288 2.00000 199 -2.9786 2.00000 200 -2.9539 2.00000 201 -2.9016 2.00000 202 -2.8238 2.00000 203 -2.8192 2.00000 204 -2.8078 2.00000 205 -2.7914 2.00000 206 -2.7858 2.00000 207 -2.7251 2.00000 208 -2.7046 2.00000 209 -2.5764 2.00000 210 -2.5607 2.00000 211 -2.4602 2.00000 212 -2.4206 2.00000 213 -2.4185 2.00000 214 -2.3830 2.00000 215 -2.3679 2.00000 216 -2.3333 2.00000 217 -2.3143 2.00000 218 -2.1862 2.00000 219 -2.1689 2.00000 220 -2.1434 2.00000 221 -2.1165 2.00000 222 -2.1010 2.00000 223 -2.0545 2.00000 224 -1.9794 2.00000 225 -1.9620 2.00000 226 -1.9573 2.00000 227 -1.9573 2.00000 228 -1.9487 2.00000 229 -1.6953 2.00000 230 -1.6897 2.00000 231 -1.6802 2.00000 232 -1.6785 2.00000 233 -1.6730 2.00000 234 -1.6422 2.00000 235 -1.5895 2.00000 236 -1.5840 2.00000 237 -1.4827 2.00000 238 -1.4480 2.00000 239 -1.4329 2.00000 240 -1.3653 2.00000 241 -1.3527 2.00000 242 -1.3352 2.00000 243 -1.3204 2.00000 244 -1.3169 2.00000 245 -1.3058 2.00000 246 -1.2707 2.00000 247 -1.2411 2.00000 248 -1.2313 2.00000 249 -1.2295 2.00000 250 -1.1825 2.00000 251 -1.1537 2.00000 252 -1.1429 2.00000 253 -1.1397 2.00000 254 -1.1137 2.00000 255 -1.1081 2.00000 256 -1.0972 2.00000 257 -1.0892 2.00000 258 -1.0875 2.00000 259 -1.0815 2.00000 260 -1.0550 2.00000 261 -1.0323 2.00000 262 -1.0300 2.00000 263 -1.0119 2.00000 264 -1.0082 2.00000 265 -0.9922 2.00000 266 -0.9811 2.00000 267 -0.9472 2.00000 268 -0.9290 2.00000 269 -0.9244 2.00000 270 -0.9023 2.00000 271 -0.8963 2.00000 272 -0.8450 2.00000 273 -0.8446 2.00000 274 -0.8304 2.00000 275 -0.7734 2.00000 276 -0.7367 2.00000 277 -0.7326 2.00000 278 -0.7184 2.00000 279 -0.5279 2.00000 280 -0.5071 2.00000 281 4.9951 0.00000 282 5.2083 0.00000 283 5.9583 0.00000 284 5.9911 0.00000 285 6.0706 0.00000 286 6.2076 0.00000 287 6.3749 0.00000 288 6.5404 0.00000 289 6.5430 0.00000 290 6.5977 0.00000 291 6.8035 0.00000 292 6.8065 0.00000 293 6.8361 0.00000 294 6.9439 0.00000 295 7.0690 0.00000 296 7.0799 0.00000 297 7.1442 0.00000 298 7.1481 0.00000 299 7.1806 0.00000 300 7.3224 0.00000 301 7.3762 0.00000 302 7.4134 0.00000 303 7.4841 0.00000 304 7.5216 0.00000 305 7.5743 0.00000 306 7.5774 0.00000 307 7.6334 0.00000 308 7.6757 0.00000 309 7.7134 0.00000 310 7.7894 0.00000 311 7.8114 0.00000 312 7.8142 0.00000 313 7.8329 0.00000 314 7.8609 0.00000 315 7.8775 0.00000 316 7.9292 0.00000 317 7.9885 0.00000 318 8.0339 0.00000 319 8.0380 0.00000 320 8.0680 0.00000 321 8.1267 0.00000 322 8.1291 0.00000 323 8.1881 0.00000 324 8.1968 0.00000 325 8.2641 0.00000 326 8.2670 0.00000 327 8.3168 0.00000 328 8.3371 0.00000 329 8.3593 0.00000 330 8.3701 0.00000 331 8.3822 0.00000 332 8.4826 0.00000 333 8.5251 0.00000 334 8.5464 0.00000 335 8.5582 0.00000 336 8.5860 0.00000 337 8.5886 0.00000 338 8.6504 0.00000 339 8.6506 0.00000 340 8.6642 0.00000 341 8.6763 0.00000 342 8.7244 0.00000 343 8.7255 0.00000 344 8.7365 0.00000 345 8.8361 0.00000 346 8.8368 0.00000 347 8.8607 0.00000 348 8.8653 0.00000 349 8.9063 0.00000 350 8.9297 0.00000 351 8.9813 0.00000 352 9.0047 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2716 2.00000 2 -28.2716 2.00000 3 -27.9282 2.00000 4 -27.9282 2.00000 5 -27.8245 2.00000 6 -27.8245 2.00000 7 -27.8184 2.00000 8 -27.8184 2.00000 9 -23.5656 2.00000 10 -23.5583 2.00000 11 -23.5033 2.00000 12 -23.4987 2.00000 13 -23.2950 2.00000 14 -23.2885 2.00000 15 -23.2335 2.00000 16 -23.2298 2.00000 17 -20.0929 2.00000 18 -20.0680 2.00000 19 -20.0268 2.00000 20 -19.9775 2.00000 21 -19.9420 2.00000 22 -19.9310 2.00000 23 -19.9274 2.00000 24 -19.9264 2.00000 25 -19.8516 2.00000 26 -19.8504 2.00000 27 -19.8398 2.00000 28 -19.8376 2.00000 29 -19.7384 2.00000 30 -19.7383 2.00000 31 -19.7175 2.00000 32 -19.7118 2.00000 33 -19.6931 2.00000 34 -19.6878 2.00000 35 -19.6849 2.00000 36 -19.6602 2.00000 37 -19.4204 2.00000 38 -19.3844 2.00000 39 -19.3823 2.00000 40 -19.3719 2.00000 41 -19.3358 2.00000 42 -19.3263 2.00000 43 -19.3202 2.00000 44 -19.3198 2.00000 45 -19.2948 2.00000 46 -19.2865 2.00000 47 -19.2440 2.00000 48 -19.2229 2.00000 49 -19.2061 2.00000 50 -19.1769 2.00000 51 -19.1322 2.00000 52 -19.1146 2.00000 53 -19.1092 2.00000 54 -19.0994 2.00000 55 -19.0515 2.00000 56 -19.0495 2.00000 57 -19.0490 2.00000 58 -19.0345 2.00000 59 -19.0070 2.00000 60 -18.9835 2.00000 61 -18.9486 2.00000 62 -18.9222 2.00000 63 -13.5461 2.00000 64 -13.5459 2.00000 65 -13.0066 2.00000 66 -13.0064 2.00000 67 -12.9569 2.00000 68 -12.9566 2.00000 69 -12.8662 2.00000 70 -12.8661 2.00000 71 -11.7748 2.00000 72 -11.7744 2.00000 73 -11.7703 2.00000 74 -11.7697 2.00000 75 -11.7464 2.00000 76 -11.7463 2.00000 77 -11.4587 2.00000 78 -11.4587 2.00000 79 -11.4307 2.00000 80 -11.4303 2.00000 81 -11.4191 2.00000 82 -11.4187 2.00000 83 -11.3962 2.00000 84 -11.3962 2.00000 85 -11.3654 2.00000 86 -11.3654 2.00000 87 -11.3364 2.00000 88 -11.3363 2.00000 89 -11.3100 2.00000 90 -11.3097 2.00000 91 -11.3082 2.00000 92 -11.3080 2.00000 93 -11.2954 2.00000 94 -11.2953 2.00000 95 -9.5715 2.00000 96 -9.3860 2.00000 97 -9.3665 2.00000 98 -9.3156 2.00000 99 -9.1975 2.00000 100 -9.1295 2.00000 101 -9.1022 2.00000 102 -8.9349 2.00000 103 -8.0824 2.00000 104 -8.0716 2.00000 105 -7.9939 2.00000 106 -7.8840 2.00000 107 -7.8734 2.00000 108 -7.8186 2.00000 109 -7.7887 2.00000 110 -7.7682 2.00000 111 -7.7522 2.00000 112 -7.7308 2.00000 113 -7.6775 2.00000 114 -7.6307 2.00000 115 -7.6149 2.00000 116 -7.5862 2.00000 117 -7.5692 2.00000 118 -7.5420 2.00000 119 -7.4993 2.00000 120 -7.4775 2.00000 121 -7.4483 2.00000 122 -7.3575 2.00000 123 -7.3355 2.00000 124 -7.2715 2.00000 125 -7.2314 2.00000 126 -7.1244 2.00000 127 -7.0532 2.00000 128 -7.0387 2.00000 129 -6.9081 2.00000 130 -6.8784 2.00000 131 -6.8484 2.00000 132 -6.8105 2.00000 133 -6.7317 2.00000 134 -6.7121 2.00000 135 -6.7018 2.00000 136 -6.6915 2.00000 137 -6.5344 2.00000 138 -6.5184 2.00000 139 -6.4863 2.00000 140 -6.4811 2.00000 141 -6.4465 2.00000 142 -6.3399 2.00000 143 -6.3193 2.00000 144 -6.3152 2.00000 145 -6.1212 2.00000 146 -6.1077 2.00000 147 -5.9140 2.00000 148 -5.8962 2.00000 149 -5.5088 2.00000 150 -5.4759 2.00000 151 -5.3348 2.00000 152 -5.3254 2.00000 153 -5.1227 2.00000 154 -5.1145 2.00000 155 -5.0705 2.00000 156 -5.0363 2.00000 157 -4.9135 2.00000 158 -4.8997 2.00000 159 -4.7090 2.00000 160 -4.6996 2.00000 161 -4.6860 2.00000 162 -4.6651 2.00000 163 -4.5911 2.00000 164 -4.5839 2.00000 165 -4.4812 2.00000 166 -4.4516 2.00000 167 -4.4174 2.00000 168 -4.3817 2.00000 169 -3.9425 2.00000 170 -3.9375 2.00000 171 -3.8674 2.00000 172 -3.7575 2.00000 173 -3.7504 2.00000 174 -3.7400 2.00000 175 -3.6418 2.00000 176 -3.6037 2.00000 177 -3.5424 2.00000 178 -3.5110 2.00000 179 -3.4945 2.00000 180 -3.4923 2.00000 181 -3.4800 2.00000 182 -3.3856 2.00000 183 -3.3811 2.00000 184 -3.3752 2.00000 185 -3.3464 2.00000 186 -3.3187 2.00000 187 -3.3167 2.00000 188 -3.2864 2.00000 189 -3.2638 2.00000 190 -3.2406 2.00000 191 -3.2258 2.00000 192 -3.2051 2.00000 193 -3.1721 2.00000 194 -3.1002 2.00000 195 -3.0944 2.00000 196 -3.0805 2.00000 197 -3.0318 2.00000 198 -3.0135 2.00000 199 -2.9619 2.00000 200 -2.9569 2.00000 201 -2.8988 2.00000 202 -2.8895 2.00000 203 -2.8279 2.00000 204 -2.8070 2.00000 205 -2.7873 2.00000 206 -2.7623 2.00000 207 -2.7310 2.00000 208 -2.7172 2.00000 209 -2.5701 2.00000 210 -2.5418 2.00000 211 -2.4546 2.00000 212 -2.4356 2.00000 213 -2.3951 2.00000 214 -2.3888 2.00000 215 -2.3754 2.00000 216 -2.3276 2.00000 217 -2.3181 2.00000 218 -2.1992 2.00000 219 -2.1910 2.00000 220 -2.1189 2.00000 221 -2.1148 2.00000 222 -2.0976 2.00000 223 -2.0607 2.00000 224 -1.9797 2.00000 225 -1.9742 2.00000 226 -1.9661 2.00000 227 -1.9640 2.00000 228 -1.9414 2.00000 229 -1.7009 2.00000 230 -1.6866 2.00000 231 -1.6810 2.00000 232 -1.6727 2.00000 233 -1.6607 2.00000 234 -1.6413 2.00000 235 -1.5959 2.00000 236 -1.5694 2.00000 237 -1.4925 2.00000 238 -1.4426 2.00000 239 -1.4326 2.00000 240 -1.3721 2.00000 241 -1.3561 2.00000 242 -1.3304 2.00000 243 -1.3187 2.00000 244 -1.3123 2.00000 245 -1.3106 2.00000 246 -1.2772 2.00000 247 -1.2665 2.00000 248 -1.2305 2.00000 249 -1.1946 2.00000 250 -1.1759 2.00000 251 -1.1705 2.00000 252 -1.1611 2.00000 253 -1.1445 2.00000 254 -1.1367 2.00000 255 -1.1254 2.00000 256 -1.0942 2.00000 257 -1.0911 2.00000 258 -1.0561 2.00000 259 -1.0499 2.00000 260 -1.0458 2.00000 261 -1.0195 2.00000 262 -1.0027 2.00000 263 -0.9961 2.00000 264 -0.9920 2.00000 265 -0.9908 2.00000 266 -0.9834 2.00000 267 -0.9802 2.00000 268 -0.9583 2.00000 269 -0.9106 2.00000 270 -0.9095 2.00000 271 -0.8877 2.00000 272 -0.8771 2.00000 273 -0.8377 2.00000 274 -0.8334 2.00000 275 -0.8011 2.00000 276 -0.7379 2.00000 277 -0.7260 2.00000 278 -0.6879 2.00000 279 -0.5290 2.00000 280 -0.5206 2.00000 281 5.1676 0.00000 282 5.4685 0.00000 283 5.5311 0.00000 284 5.6095 0.00000 285 6.1374 0.00000 286 6.1915 0.00000 287 6.3737 0.00000 288 6.5398 0.00000 289 6.5429 0.00000 290 6.6567 0.00000 291 6.8426 0.00000 292 6.8457 0.00000 293 6.9692 0.00000 294 7.0831 0.00000 295 7.1019 0.00000 296 7.1086 0.00000 297 7.1437 0.00000 298 7.2431 0.00000 299 7.2747 0.00000 300 7.2968 0.00000 301 7.3794 0.00000 302 7.4113 0.00000 303 7.4210 0.00000 304 7.5542 0.00000 305 7.5858 0.00000 306 7.5908 0.00000 307 7.6571 0.00000 308 7.6657 0.00000 309 7.6713 0.00000 310 7.7089 0.00000 311 7.7637 0.00000 312 7.8241 0.00000 313 7.8260 0.00000 314 7.8547 0.00000 315 7.9061 0.00000 316 7.9430 0.00000 317 7.9589 0.00000 318 7.9662 0.00000 319 8.0217 0.00000 320 8.0559 0.00000 321 8.0999 0.00000 322 8.1633 0.00000 323 8.1954 0.00000 324 8.2006 0.00000 325 8.2292 0.00000 326 8.2667 0.00000 327 8.2818 0.00000 328 8.2953 0.00000 329 8.3483 0.00000 330 8.3670 0.00000 331 8.3993 0.00000 332 8.4108 0.00000 333 8.4189 0.00000 334 8.5058 0.00000 335 8.5346 0.00000 336 8.5662 0.00000 337 8.5901 0.00000 338 8.6101 0.00000 339 8.6285 0.00000 340 8.6838 0.00000 341 8.6952 0.00000 342 8.7437 0.00000 343 8.7898 0.00000 344 8.8293 0.00000 345 8.8396 0.00000 346 8.8591 0.00000 347 8.9014 0.00000 348 8.9141 0.00000 349 8.9402 0.00000 350 8.9797 0.00000 351 8.9821 0.00000 352 9.0155 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2716 2.00000 2 -28.2716 2.00000 3 -27.9282 2.00000 4 -27.9282 2.00000 5 -27.8245 2.00000 6 -27.8244 2.00000 7 -27.8184 2.00000 8 -27.8183 2.00000 9 -23.5649 2.00000 10 -23.5590 2.00000 11 -23.5041 2.00000 12 -23.4979 2.00000 13 -23.2954 2.00000 14 -23.2881 2.00000 15 -23.2330 2.00000 16 -23.2303 2.00000 17 -20.0930 2.00000 18 -20.0682 2.00000 19 -20.0268 2.00000 20 -19.9753 2.00000 21 -19.9363 2.00000 22 -19.9362 2.00000 23 -19.9294 2.00000 24 -19.9278 2.00000 25 -19.8530 2.00000 26 -19.8435 2.00000 27 -19.8420 2.00000 28 -19.8400 2.00000 29 -19.7399 2.00000 30 -19.7371 2.00000 31 -19.7192 2.00000 32 -19.7094 2.00000 33 -19.6912 2.00000 34 -19.6902 2.00000 35 -19.6860 2.00000 36 -19.6590 2.00000 37 -19.4181 2.00000 38 -19.3845 2.00000 39 -19.3840 2.00000 40 -19.3729 2.00000 41 -19.3402 2.00000 42 -19.3229 2.00000 43 -19.3215 2.00000 44 -19.3179 2.00000 45 -19.2948 2.00000 46 -19.2859 2.00000 47 -19.2491 2.00000 48 -19.2150 2.00000 49 -19.2037 2.00000 50 -19.1797 2.00000 51 -19.1338 2.00000 52 -19.1149 2.00000 53 -19.1098 2.00000 54 -19.0990 2.00000 55 -19.0523 2.00000 56 -19.0504 2.00000 57 -19.0478 2.00000 58 -19.0337 2.00000 59 -19.0070 2.00000 60 -18.9833 2.00000 61 -18.9486 2.00000 62 -18.9224 2.00000 63 -13.5465 2.00000 64 -13.5456 2.00000 65 -13.0090 2.00000 66 -13.0040 2.00000 67 -12.9578 2.00000 68 -12.9556 2.00000 69 -12.8688 2.00000 70 -12.8636 2.00000 71 -11.7747 2.00000 72 -11.7745 2.00000 73 -11.7714 2.00000 74 -11.7687 2.00000 75 -11.7465 2.00000 76 -11.7462 2.00000 77 -11.4601 2.00000 78 -11.4572 2.00000 79 -11.4311 2.00000 80 -11.4284 2.00000 81 -11.4205 2.00000 82 -11.4195 2.00000 83 -11.3998 2.00000 84 -11.3918 2.00000 85 -11.3674 2.00000 86 -11.3642 2.00000 87 -11.3387 2.00000 88 -11.3340 2.00000 89 -11.3111 2.00000 90 -11.3092 2.00000 91 -11.3083 2.00000 92 -11.3071 2.00000 93 -11.2964 2.00000 94 -11.2943 2.00000 95 -9.5712 2.00000 96 -9.3854 2.00000 97 -9.3663 2.00000 98 -9.3072 2.00000 99 -9.2017 2.00000 100 -9.1331 2.00000 101 -9.1086 2.00000 102 -8.9300 2.00000 103 -8.0835 2.00000 104 -8.0705 2.00000 105 -7.9971 2.00000 106 -7.8928 2.00000 107 -7.8595 2.00000 108 -7.8049 2.00000 109 -7.8002 2.00000 110 -7.7906 2.00000 111 -7.7485 2.00000 112 -7.6996 2.00000 113 -7.6817 2.00000 114 -7.6560 2.00000 115 -7.6209 2.00000 116 -7.5939 2.00000 117 -7.5360 2.00000 118 -7.5225 2.00000 119 -7.5036 2.00000 120 -7.4780 2.00000 121 -7.4524 2.00000 122 -7.3792 2.00000 123 -7.3333 2.00000 124 -7.2834 2.00000 125 -7.2228 2.00000 126 -7.1174 2.00000 127 -7.0504 2.00000 128 -7.0274 2.00000 129 -6.9073 2.00000 130 -6.9013 2.00000 131 -6.8437 2.00000 132 -6.7756 2.00000 133 -6.7646 2.00000 134 -6.7607 2.00000 135 -6.6978 2.00000 136 -6.6614 2.00000 137 -6.5186 2.00000 138 -6.5076 2.00000 139 -6.4919 2.00000 140 -6.4837 2.00000 141 -6.4458 2.00000 142 -6.3402 2.00000 143 -6.3390 2.00000 144 -6.2987 2.00000 145 -6.1340 2.00000 146 -6.0920 2.00000 147 -5.9078 2.00000 148 -5.9073 2.00000 149 -5.5274 2.00000 150 -5.4202 2.00000 151 -5.3680 2.00000 152 -5.3223 2.00000 153 -5.1356 2.00000 154 -5.1066 2.00000 155 -5.0782 2.00000 156 -5.0278 2.00000 157 -4.9721 2.00000 158 -4.8345 2.00000 159 -4.7075 2.00000 160 -4.6944 2.00000 161 -4.6813 2.00000 162 -4.6759 2.00000 163 -4.6264 2.00000 164 -4.5658 2.00000 165 -4.4745 2.00000 166 -4.4588 2.00000 167 -4.4164 2.00000 168 -4.3861 2.00000 169 -3.9430 2.00000 170 -3.9294 2.00000 171 -3.8842 2.00000 172 -3.7769 2.00000 173 -3.7430 2.00000 174 -3.7121 2.00000 175 -3.6290 2.00000 176 -3.5890 2.00000 177 -3.5312 2.00000 178 -3.5237 2.00000 179 -3.5083 2.00000 180 -3.5076 2.00000 181 -3.4536 2.00000 182 -3.4203 2.00000 183 -3.3965 2.00000 184 -3.3553 2.00000 185 -3.3173 2.00000 186 -3.3152 2.00000 187 -3.3098 2.00000 188 -3.2814 2.00000 189 -3.2640 2.00000 190 -3.2424 2.00000 191 -3.2383 2.00000 192 -3.2013 2.00000 193 -3.1711 2.00000 194 -3.1124 2.00000 195 -3.1116 2.00000 196 -3.0962 2.00000 197 -3.0303 2.00000 198 -2.9912 2.00000 199 -2.9762 2.00000 200 -2.9432 2.00000 201 -2.8880 2.00000 202 -2.8838 2.00000 203 -2.8389 2.00000 204 -2.8137 2.00000 205 -2.7855 2.00000 206 -2.7415 2.00000 207 -2.7277 2.00000 208 -2.7122 2.00000 209 -2.6051 2.00000 210 -2.5242 2.00000 211 -2.4575 2.00000 212 -2.4230 2.00000 213 -2.4144 2.00000 214 -2.3854 2.00000 215 -2.3529 2.00000 216 -2.3413 2.00000 217 -2.3186 2.00000 218 -2.2054 2.00000 219 -2.1654 2.00000 220 -2.1351 2.00000 221 -2.1155 2.00000 222 -2.1114 2.00000 223 -2.0625 2.00000 224 -2.0007 2.00000 225 -1.9651 2.00000 226 -1.9605 2.00000 227 -1.9574 2.00000 228 -1.9568 2.00000 229 -1.6974 2.00000 230 -1.6891 2.00000 231 -1.6800 2.00000 232 -1.6707 2.00000 233 -1.6494 2.00000 234 -1.6424 2.00000 235 -1.5873 2.00000 236 -1.5672 2.00000 237 -1.4800 2.00000 238 -1.4473 2.00000 239 -1.4284 2.00000 240 -1.4043 2.00000 241 -1.3558 2.00000 242 -1.3414 2.00000 243 -1.3389 2.00000 244 -1.3256 2.00000 245 -1.3071 2.00000 246 -1.3066 2.00000 247 -1.2349 2.00000 248 -1.2297 2.00000 249 -1.1856 2.00000 250 -1.1751 2.00000 251 -1.1584 2.00000 252 -1.1558 2.00000 253 -1.1306 2.00000 254 -1.1228 2.00000 255 -1.0996 2.00000 256 -1.0777 2.00000 257 -1.0763 2.00000 258 -1.0730 2.00000 259 -1.0702 2.00000 260 -1.0500 2.00000 261 -1.0490 2.00000 262 -1.0194 2.00000 263 -1.0153 2.00000 264 -0.9888 2.00000 265 -0.9827 2.00000 266 -0.9725 2.00000 267 -0.9552 2.00000 268 -0.9408 2.00000 269 -0.9155 2.00000 270 -0.9133 2.00000 271 -0.8864 2.00000 272 -0.8800 2.00000 273 -0.8395 2.00000 274 -0.8346 2.00000 275 -0.8164 2.00000 276 -0.7474 2.00000 277 -0.7192 2.00000 278 -0.6915 2.00000 279 -0.5217 2.00000 280 -0.5193 2.00000 281 5.2596 0.00000 282 5.4737 0.00000 283 5.6934 0.00000 284 5.7321 0.00000 285 5.8014 0.00000 286 5.9292 0.00000 287 6.1508 0.00000 288 6.4314 0.00000 289 6.7473 0.00000 290 6.7651 0.00000 291 6.8904 0.00000 292 7.0058 0.00000 293 7.0249 0.00000 294 7.1007 0.00000 295 7.1267 0.00000 296 7.1353 0.00000 297 7.1602 0.00000 298 7.2178 0.00000 299 7.2505 0.00000 300 7.3467 0.00000 301 7.3831 0.00000 302 7.4794 0.00000 303 7.5242 0.00000 304 7.5352 0.00000 305 7.5602 0.00000 306 7.6107 0.00000 307 7.6433 0.00000 308 7.6674 0.00000 309 7.6752 0.00000 310 7.7750 0.00000 311 7.7890 0.00000 312 7.7930 0.00000 313 7.8000 0.00000 314 7.8741 0.00000 315 7.8879 0.00000 316 7.9154 0.00000 317 7.9689 0.00000 318 8.0014 0.00000 319 8.0063 0.00000 320 8.0307 0.00000 321 8.0570 0.00000 322 8.1020 0.00000 323 8.1258 0.00000 324 8.1638 0.00000 325 8.2150 0.00000 326 8.2205 0.00000 327 8.2399 0.00000 328 8.3017 0.00000 329 8.3405 0.00000 330 8.3696 0.00000 331 8.3953 0.00000 332 8.4304 0.00000 333 8.4594 0.00000 334 8.5099 0.00000 335 8.5321 0.00000 336 8.5426 0.00000 337 8.5864 0.00000 338 8.5924 0.00000 339 8.6428 0.00000 340 8.6520 0.00000 341 8.6924 0.00000 342 8.6966 0.00000 343 8.7204 0.00000 344 8.8190 0.00000 345 8.8244 0.00000 346 8.9140 0.00000 347 8.9319 0.00000 348 8.9396 0.00000 349 8.9902 0.00000 350 8.9998 0.00000 351 9.0316 0.00000 352 9.0473 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.707 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.117 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.802 -0.000 -0.000 -16.553 -0.000 -0.000 -0.000 -0.001 -0.000 -16.804 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.803 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.025 0.000 0.010 0.025 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.063 0.016 0.000 -0.056 -0.003 0.000 0.000 -0.000 -0.002 0.001 0.000 0.000 3.202 0.000 0.000 -1.200 0.000 0.000 0.031 0.005 0.000 0.000 0.000 -0.010 0.063 0.000 3.046 -0.038 0.000 -1.073 0.039 0.000 0.000 0.028 -0.013 -0.005 -0.025 0.016 0.000 -0.038 3.191 0.000 0.039 -1.201 0.000 0.000 -0.018 -0.011 -0.007 0.000 0.000 -1.200 0.000 0.000 1.209 0.000 0.000 -0.024 -0.004 0.000 0.000 0.000 0.010 -0.056 0.000 -1.073 0.039 0.000 1.111 -0.041 0.000 0.000 -0.023 0.013 0.004 0.025 -0.003 0.000 0.039 -1.201 0.000 -0.041 1.222 0.000 0.000 0.014 0.010 0.008 0.000 0.000 0.031 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.004 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.028 -0.018 0.000 -0.023 0.014 0.000 0.000 0.006 0.001 -0.002 -0.000 -0.002 0.000 -0.013 -0.011 0.000 0.013 0.010 0.000 0.000 0.001 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.007 0.000 0.004 0.008 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908386 Edisp (eV): -12.29380 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.89778 1126.89778 1126.89778 Ewald -5170.16186 -8218.44302 -7110.62686 0.00001 -0.00013 381.01656 Hartree 6035.34886 3994.26572 4425.71529 0.00000 0.00000 269.26780 E(xc) -2508.54336 -2513.35004 -2509.43774 0.00003 0.00000 1.11444 Local -9121.11761 -4252.94969 -5567.33196 0.00025 0.00002 -635.08210 n-local -683.39272 -693.43608 -682.84056 0.00263 -0.00301 -2.40553 augment 156.96772 170.77560 155.39144 -0.00027 -0.00003 -0.21981 Kinetic 10178.01180 10401.50858 10175.77267 0.06572 -0.00032 -14.08695 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98209 -14.96196 -13.74611 0.00000 -0.00000 0.44798 ------------------------------------------------------------------------------------- Total 0.02851 0.30689 -0.20603 0.00000 0.00000 0.05239 in kB 0.02981 0.32088 -0.21543 0.00000 0.00000 0.05478 external pressure = 0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.29 direct lattice vectors reciprocal lattice vectors 19.934721963 0.000000000 -0.245359432 0.050224160 -0.062393103 0.004909778 9.967360982 8.013706313 -0.122679716 0.000000000 0.124786205 0.000000000 -0.938791284 0.000000000 9.603286397 0.001283204 0.000000000 0.104256462 length of vectors 19.936231866 12.789950122 9.649064136 0.080246317 0.124786205 0.104264358 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.203E-05 0.546E+02 0.125E+03 -.101E-04 -.549E+02 0.565E+00 0.000E+00 0.296E+00 0.193E-03 0.443E-07 0.167E-03 0.126E+03 -.203E-05 -.546E+02 -.125E+03 0.101E-04 0.549E+02 -.565E+00 0.000E+00 -.296E+00 -.193E-03 -.443E-07 -.167E-03 -.142E+03 -.335E-05 0.647E+02 0.142E+03 0.194E-04 -.648E+02 0.495E+00 0.000E+00 0.102E+00 0.490E-02 -.447E-07 0.265E-02 0.142E+03 0.335E-05 -.647E+02 -.142E+03 -.194E-04 0.648E+02 -.495E+00 0.000E+00 -.102E+00 -.490E-02 0.447E-07 -.265E-02 -.356E+02 -.733E+02 -.635E+02 0.350E+02 0.728E+02 0.640E+02 0.526E+00 0.518E+00 -.384E+00 0.312E-02 0.711E-03 0.118E-02 0.356E+02 -.733E+02 0.635E+02 -.350E+02 0.728E+02 -.640E+02 -.526E+00 0.518E+00 0.384E+00 -.312E-02 0.711E-03 -.118E-02 0.356E+02 0.733E+02 0.635E+02 -.350E+02 -.728E+02 -.640E+02 -.526E+00 -.518E+00 0.384E+00 -.312E-02 -.711E-03 -.118E-02 -.356E+02 0.733E+02 -.635E+02 0.350E+02 -.728E+02 0.640E+02 0.526E+00 -.518E+00 -.384E+00 0.312E-02 -.711E-03 0.118E-02 -.754E-12 -.855E-14 -.222E-11 0.200E-13 0.661E-14 -.129E-13 0.124E-23 0.000E+00 0.000E+00 -.861E-12 -.604E-12 -.933E-12 0.884E-13 -.501E-13 -.431E-14 -.999E-15 0.654E-14 -.257E-13 0.207E-24 0.000E+00 0.165E-23 0.171E-11 0.102E-11 0.369E-12 0.232E-14 -.208E-13 -.124E-13 -.289E-13 -.114E-13 0.184E-13 0.827E-24 0.000E+00 0.000E+00 0.348E-12 -.121E-11 -.132E-11 0.898E-12 0.315E-11 0.228E-11 -.974E-14 0.999E-15 0.774E-14 -.569E-24 0.000E+00 0.000E+00 0.115E-11 0.100E-11 -.992E-12 -.296E+00 0.758E-02 0.773E+00 0.299E+00 0.152E+00 -.107E+01 -.618E-02 -.146E+00 0.291E+00 -.114E-03 0.489E-03 0.243E-03 0.296E+00 0.758E-02 -.773E+00 -.299E+00 0.152E+00 0.107E+01 0.618E-02 -.146E+00 -.291E+00 0.114E-03 0.489E-03 -.243E-03 0.296E+00 -.758E-02 -.773E+00 -.299E+00 -.152E+00 0.107E+01 0.618E-02 0.146E+00 -.291E+00 0.114E-03 -.489E-03 -.243E-03 -.296E+00 -.758E-02 0.773E+00 0.299E+00 -.152E+00 -.107E+01 -.618E-02 0.146E+00 0.291E+00 -.114E-03 -.489E-03 0.243E-03 -.525E+02 0.601E+01 -.752E+01 0.515E+02 -.794E+01 0.792E+01 0.955E+00 0.194E+01 -.437E+00 0.304E-02 0.698E-03 0.202E-02 0.525E+02 0.601E+01 0.752E+01 -.515E+02 -.794E+01 -.792E+01 -.955E+00 0.194E+01 0.437E+00 -.304E-02 0.698E-03 -.202E-02 0.525E+02 -.601E+01 0.752E+01 -.515E+02 0.794E+01 -.792E+01 -.955E+00 -.194E+01 0.437E+00 -.304E-02 -.698E-03 -.202E-02 -.525E+02 -.601E+01 -.752E+01 0.515E+02 0.794E+01 0.792E+01 0.955E+00 -.194E+01 -.437E+00 0.304E-02 -.698E-03 0.202E-02 0.541E+02 -.658E+01 0.116E+02 -.567E+02 0.825E+01 -.116E+02 0.262E+01 -.165E+01 0.218E-01 -.621E-02 -.454E-03 -.911E-03 -.541E+02 -.658E+01 -.116E+02 0.567E+02 0.825E+01 0.116E+02 -.262E+01 -.165E+01 -.218E-01 0.621E-02 -.454E-03 0.911E-03 -.541E+02 0.658E+01 -.116E+02 0.567E+02 -.825E+01 0.116E+02 -.262E+01 0.165E+01 -.218E-01 0.621E-02 0.454E-03 0.911E-03 0.541E+02 0.658E+01 0.116E+02 -.567E+02 -.825E+01 -.116E+02 0.262E+01 0.165E+01 0.218E-01 -.621E-02 0.454E-03 -.911E-03 0.715E+01 -.605E-06 -.535E+02 -.749E+01 0.108E-04 0.537E+02 0.332E+00 0.271E-19 -.240E+00 0.328E-02 -.406E-07 -.141E-02 -.715E+01 0.605E-06 0.535E+02 0.749E+01 -.108E-04 -.537E+02 -.332E+00 -.271E-19 0.240E+00 -.328E-02 0.406E-07 0.141E-02 0.356E+02 -.618E-06 0.709E+02 -.362E+02 0.743E-05 -.713E+02 0.560E+00 0.000E+00 0.451E+00 0.468E-02 -.197E-07 0.137E-02 -.356E+02 0.618E-06 -.709E+02 0.362E+02 -.743E-05 0.713E+02 -.560E+00 0.000E+00 -.451E+00 -.468E-02 0.197E-07 -.137E-02 0.209E+02 -.816E+02 0.313E+02 -.212E+02 0.818E+02 -.318E+02 0.250E+00 -.137E+00 0.421E+00 0.224E-02 -.355E-03 -.627E-03 -.209E+02 -.816E+02 -.313E+02 0.212E+02 0.818E+02 0.318E+02 -.250E+00 -.137E+00 -.421E+00 -.224E-02 -.355E-03 0.627E-03 -.209E+02 0.816E+02 -.313E+02 0.212E+02 -.818E+02 0.318E+02 -.250E+00 0.137E+00 -.421E+00 -.224E-02 0.355E-03 0.627E-03 0.209E+02 0.816E+02 0.313E+02 -.212E+02 -.818E+02 -.318E+02 0.250E+00 0.137E+00 0.421E+00 0.224E-02 0.355E-03 -.627E-03 0.218E+02 -.230E+03 0.102E+03 -.316E+02 0.266E+03 -.122E+03 0.986E+01 -.353E+02 0.204E+02 0.512E-02 -.109E-03 -.202E-03 -.218E+02 -.230E+03 -.102E+03 0.316E+02 0.266E+03 0.122E+03 -.986E+01 -.353E+02 -.204E+02 -.512E-02 -.109E-03 0.202E-03 -.218E+02 0.230E+03 -.102E+03 0.316E+02 -.266E+03 0.122E+03 -.986E+01 0.353E+02 -.204E+02 -.512E-02 0.109E-03 0.202E-03 0.218E+02 0.230E+03 0.102E+03 -.316E+02 -.266E+03 -.122E+03 0.986E+01 0.353E+02 0.204E+02 0.512E-02 0.109E-03 -.202E-03 0.117E+02 0.235E+03 0.111E+03 -.201E+02 -.271E+03 -.134E+03 0.844E+01 0.360E+02 0.224E+02 0.253E-02 0.120E-02 0.167E-03 -.117E+02 0.235E+03 -.111E+03 0.201E+02 -.271E+03 0.134E+03 -.844E+01 0.360E+02 -.224E+02 -.253E-02 0.120E-02 -.167E-03 -.117E+02 -.235E+03 -.111E+03 0.201E+02 0.271E+03 0.134E+03 -.844E+01 -.360E+02 -.224E+02 -.253E-02 -.120E-02 -.167E-03 0.117E+02 -.235E+03 0.111E+03 -.201E+02 0.271E+03 -.134E+03 0.844E+01 -.360E+02 0.224E+02 0.253E-02 -.120E-02 0.167E-03 0.370E+02 0.175E+02 -.233E+03 -.514E+02 -.196E+02 0.274E+03 0.144E+02 0.213E+01 -.409E+02 0.236E-02 0.161E-02 0.207E-02 -.370E+02 0.175E+02 0.233E+03 0.514E+02 -.196E+02 -.274E+03 -.144E+02 0.213E+01 0.409E+02 -.236E-02 0.161E-02 -.207E-02 -.370E+02 -.175E+02 0.233E+03 0.514E+02 0.196E+02 -.274E+03 -.144E+02 -.213E+01 0.409E+02 -.236E-02 -.161E-02 -.207E-02 0.370E+02 -.175E+02 -.233E+03 -.514E+02 0.196E+02 0.274E+03 0.144E+02 -.213E+01 -.409E+02 0.236E-02 -.161E-02 0.207E-02 -.113E+02 -.203E+03 0.981E+02 0.304E+01 0.237E+03 -.114E+03 0.835E+01 -.341E+02 0.163E+02 0.147E-02 0.494E-03 0.115E-02 0.113E+02 -.203E+03 -.981E+02 -.304E+01 0.237E+03 0.114E+03 -.835E+01 -.341E+02 -.163E+02 -.147E-02 0.494E-03 -.115E-02 0.113E+02 0.203E+03 -.981E+02 -.304E+01 -.237E+03 0.114E+03 -.835E+01 0.341E+02 -.163E+02 -.147E-02 -.494E-03 -.115E-02 -.113E+02 0.203E+03 0.981E+02 0.304E+01 -.237E+03 -.114E+03 0.835E+01 0.341E+02 0.163E+02 0.147E-02 -.494E-03 0.115E-02 0.504E+01 0.193E+03 0.103E+03 -.154E+02 -.225E+03 -.119E+03 0.104E+02 0.319E+02 0.158E+02 0.430E-02 0.939E-03 0.541E-03 -.504E+01 0.193E+03 -.103E+03 0.154E+02 -.225E+03 0.119E+03 -.104E+02 0.319E+02 -.158E+02 -.430E-02 0.939E-03 -.541E-03 -.504E+01 -.193E+03 -.103E+03 0.154E+02 0.225E+03 0.119E+03 -.104E+02 -.319E+02 -.158E+02 -.430E-02 -.939E-03 -.541E-03 0.504E+01 -.193E+03 0.103E+03 -.154E+02 0.225E+03 -.119E+03 0.104E+02 -.319E+02 0.158E+02 0.430E-02 -.939E-03 0.541E-03 0.232E+02 -.180E+02 -.224E+03 -.358E+02 0.199E+02 0.263E+03 0.127E+02 -.195E+01 -.389E+02 0.393E-02 0.761E-03 0.518E-03 -.232E+02 -.180E+02 0.224E+03 0.358E+02 0.199E+02 -.263E+03 -.127E+02 -.195E+01 0.389E+02 -.393E-02 0.761E-03 -.518E-03 -.232E+02 0.180E+02 0.224E+03 0.358E+02 -.199E+02 -.263E+03 -.127E+02 0.195E+01 0.389E+02 -.393E-02 -.761E-03 -.518E-03 0.232E+02 0.180E+02 -.224E+03 -.358E+02 -.199E+02 0.263E+03 0.127E+02 0.195E+01 -.389E+02 0.393E-02 -.761E-03 0.518E-03 -.246E+03 -.463E+02 -.146E+02 0.286E+03 0.527E+02 0.188E+02 -.403E+02 -.634E+01 -.420E+01 0.302E-02 0.181E-03 0.982E-03 0.246E+03 -.463E+02 0.146E+02 -.286E+03 0.527E+02 -.188E+02 0.403E+02 -.634E+01 0.420E+01 -.302E-02 0.181E-03 -.982E-03 0.246E+03 0.463E+02 0.146E+02 -.286E+03 -.527E+02 -.188E+02 0.403E+02 0.634E+01 0.420E+01 -.302E-02 -.181E-03 -.982E-03 -.246E+03 0.463E+02 -.146E+02 0.286E+03 -.527E+02 0.188E+02 -.403E+02 0.634E+01 -.420E+01 0.302E-02 -.181E-03 0.982E-03 -.282E+03 0.177E+02 -.185E+01 0.329E+03 -.197E+02 0.288E+01 -.470E+02 0.200E+01 -.105E+01 0.502E-02 0.604E-03 -.342E-03 0.282E+03 0.177E+02 0.185E+01 -.329E+03 -.197E+02 -.288E+01 0.470E+02 0.200E+01 0.105E+01 -.502E-02 0.604E-03 0.342E-03 0.282E+03 -.177E+02 0.185E+01 -.329E+03 0.197E+02 -.288E+01 0.470E+02 -.200E+01 0.105E+01 -.502E-02 -.604E-03 0.342E-03 -.282E+03 -.177E+02 -.185E+01 0.329E+03 0.197E+02 0.288E+01 -.470E+02 -.200E+01 -.105E+01 0.502E-02 -.604E-03 -.342E-03 -.123E+02 0.621E-05 -.124E+03 -.335E+01 0.224E-05 0.920E+02 0.157E+02 -.271E-19 0.316E+02 0.304E-02 0.847E-08 -.107E-02 0.123E+02 -.621E-05 0.124E+03 0.335E+01 -.224E-05 -.920E+02 -.157E+02 0.271E-19 -.316E+02 -.304E-02 -.847E-08 0.107E-02 -.839E+00 0.385E-05 -.108E+03 -.285E+01 -.438E-06 0.754E+02 0.369E+01 0.000E+00 0.330E+02 0.291E-02 0.246E-07 0.397E-03 0.839E+00 -.385E-05 0.108E+03 0.285E+01 0.438E-06 -.754E+02 -.369E+01 0.000E+00 -.330E+02 -.291E-02 -.246E-07 -.397E-03 0.279E+02 0.527E+02 -.240E+01 -.323E+02 -.207E+02 -.757E+01 0.447E+01 -.320E+02 0.100E+02 0.151E-02 0.179E-02 0.150E-02 -.279E+02 0.527E+02 0.240E+01 0.323E+02 -.207E+02 0.757E+01 -.447E+01 -.320E+02 -.100E+02 -.151E-02 0.179E-02 -.150E-02 -.279E+02 -.527E+02 0.240E+01 0.323E+02 0.207E+02 0.757E+01 -.447E+01 0.320E+02 -.100E+02 -.151E-02 -.179E-02 -.150E-02 0.279E+02 -.527E+02 -.240E+01 -.323E+02 0.207E+02 -.757E+01 0.447E+01 0.320E+02 0.100E+02 0.151E-02 -.179E-02 0.150E-02 0.197E+02 -.108E+03 0.155E+03 -.549E+02 0.102E+03 -.173E+03 0.352E+02 0.646E+01 0.182E+02 0.933E-03 0.197E-02 0.552E-03 -.197E+02 -.108E+03 -.155E+03 0.549E+02 0.102E+03 0.173E+03 -.352E+02 0.646E+01 -.182E+02 -.933E-03 0.197E-02 -.552E-03 -.197E+02 0.108E+03 -.155E+03 0.549E+02 -.102E+03 0.173E+03 -.352E+02 -.646E+01 -.182E+02 -.933E-03 -.197E-02 -.552E-03 0.197E+02 0.108E+03 0.155E+03 -.549E+02 -.102E+03 -.173E+03 0.352E+02 -.646E+01 0.182E+02 0.933E-03 -.197E-02 0.552E-03 0.206E+02 0.956E+02 0.126E+03 -.566E+02 -.816E+02 -.130E+03 0.360E+02 -.140E+02 0.453E+01 0.163E-02 0.329E-02 0.154E-02 -.206E+02 0.956E+02 -.126E+03 0.566E+02 -.816E+02 0.130E+03 -.360E+02 -.140E+02 -.453E+01 -.163E-02 0.329E-02 -.154E-02 -.206E+02 -.956E+02 -.126E+03 0.566E+02 0.816E+02 0.130E+03 -.360E+02 0.140E+02 -.453E+01 -.163E-02 -.329E-02 -.154E-02 0.206E+02 -.956E+02 0.126E+03 -.566E+02 0.816E+02 -.130E+03 0.360E+02 0.140E+02 0.453E+01 0.163E-02 -.329E-02 0.154E-02 -.177E+02 0.334E+02 -.277E+02 0.394E+02 -.115E+02 0.408E+02 -.217E+02 -.220E+02 -.131E+02 0.275E-02 0.531E-03 -.141E-02 0.177E+02 0.334E+02 0.277E+02 -.394E+02 -.115E+02 -.408E+02 0.217E+02 -.220E+02 0.131E+02 -.275E-02 0.531E-03 0.141E-02 0.177E+02 -.334E+02 0.277E+02 -.394E+02 0.115E+02 -.408E+02 0.217E+02 0.220E+02 0.131E+02 -.275E-02 -.531E-03 0.141E-02 -.177E+02 -.334E+02 -.277E+02 0.394E+02 0.115E+02 0.408E+02 -.217E+02 0.220E+02 -.131E+02 0.275E-02 -.531E-03 -.141E-02 0.344E+02 0.444E-05 -.537E+02 -.627E+02 -.103E-05 0.307E+02 0.283E+02 -.271E-19 0.229E+02 0.284E-02 0.480E-07 0.803E-03 -.344E+02 -.444E-05 0.537E+02 0.627E+02 0.103E-05 -.307E+02 -.283E+02 0.271E-19 -.229E+02 -.284E-02 -.480E-07 -.803E-03 -.745E+02 0.561E-06 -.331E+02 0.825E+02 0.114E-06 0.342E+02 -.792E+01 0.529E-22 -.105E+01 0.835E-03 -.747E-08 -.185E-03 0.745E+02 -.561E-06 0.331E+02 -.825E+02 -.114E-06 -.342E+02 0.792E+01 -.529E-22 0.105E+01 -.835E-03 0.747E-08 0.185E-03 0.271E+02 0.319E-06 -.961E+02 -.307E+02 0.436E-06 0.104E+03 0.360E+01 0.000E+00 -.769E+01 0.475E-03 -.500E-08 -.236E-03 -.271E+02 -.319E-06 0.961E+02 0.307E+02 -.436E-06 -.104E+03 -.360E+01 0.000E+00 0.769E+01 -.475E-03 0.501E-08 0.236E-03 -.529E+02 0.265E-06 -.394E+02 0.596E+02 0.459E-07 0.423E+02 -.672E+01 0.424E-21 -.290E+01 0.386E-03 0.502E-09 0.362E-04 0.529E+02 -.265E-06 0.394E+02 -.596E+02 -.459E-07 -.423E+02 0.672E+01 -.424E-21 0.290E+01 -.386E-03 -.503E-09 -.362E-04 0.488E+02 -.964E-07 -.891E+02 -.540E+02 0.148E-06 0.958E+02 0.527E+01 0.000E+00 -.660E+01 0.443E-03 0.802E-10 -.192E-03 -.488E+02 0.964E-07 0.891E+02 0.540E+02 -.148E-06 -.958E+02 -.527E+01 0.000E+00 0.660E+01 -.443E-03 -.819E-10 0.192E-03 -.350E+02 0.279E+02 -.494E+02 0.393E+02 -.299E+02 0.546E+02 -.432E+01 0.195E+01 -.522E+01 0.945E-04 0.221E-03 0.320E-03 0.350E+02 0.279E+02 0.494E+02 -.393E+02 -.299E+02 -.546E+02 0.432E+01 0.195E+01 0.522E+01 -.945E-04 0.221E-03 -.320E-03 0.350E+02 -.279E+02 0.494E+02 -.393E+02 0.299E+02 -.546E+02 0.432E+01 -.195E+01 0.522E+01 -.945E-04 -.221E-03 -.320E-03 -.350E+02 -.279E+02 -.494E+02 0.393E+02 0.299E+02 0.546E+02 -.432E+01 -.195E+01 -.522E+01 0.945E-04 -.221E-03 0.320E-03 0.423E+02 0.647E+02 0.197E+02 -.466E+02 -.708E+02 -.216E+02 0.424E+01 0.607E+01 0.193E+01 0.461E-03 0.356E-03 0.174E-03 -.423E+02 0.647E+02 -.197E+02 0.466E+02 -.708E+02 0.216E+02 -.424E+01 0.607E+01 -.193E+01 -.461E-03 0.356E-03 -.174E-03 -.423E+02 -.647E+02 -.197E+02 0.466E+02 0.708E+02 0.216E+02 -.424E+01 -.607E+01 -.193E+01 -.461E-03 -.356E-03 -.174E-03 0.423E+02 -.647E+02 0.197E+02 -.466E+02 0.708E+02 -.216E+02 0.424E+01 -.607E+01 0.193E+01 0.461E-03 -.356E-03 0.174E-03 -.628E+02 -.185E+02 0.469E+02 0.698E+02 0.181E+02 -.505E+02 -.697E+01 0.390E+00 0.361E+01 0.664E-03 0.235E-03 -.759E-04 0.628E+02 -.185E+02 -.469E+02 -.698E+02 0.181E+02 0.505E+02 0.697E+01 0.390E+00 -.361E+01 -.664E-03 0.235E-03 0.759E-04 0.628E+02 0.185E+02 -.469E+02 -.698E+02 -.181E+02 0.505E+02 0.697E+01 -.390E+00 -.361E+01 -.664E-03 -.235E-03 0.759E-04 -.628E+02 0.185E+02 0.469E+02 0.698E+02 -.181E+02 -.505E+02 -.697E+01 -.390E+00 0.361E+01 0.664E-03 -.235E-03 -.759E-04 -.193E+02 -.455E+02 -.243E+02 0.206E+02 0.490E+02 0.312E+02 -.130E+01 -.352E+01 -.690E+01 0.982E-04 0.280E-03 0.885E-04 0.193E+02 -.455E+02 0.243E+02 -.206E+02 0.490E+02 -.312E+02 0.130E+01 -.352E+01 0.690E+01 -.982E-04 0.280E-03 -.885E-04 0.193E+02 0.455E+02 0.243E+02 -.206E+02 -.490E+02 -.312E+02 0.130E+01 0.352E+01 0.690E+01 -.982E-04 -.280E-03 -.885E-04 -.193E+02 0.455E+02 -.243E+02 0.206E+02 -.490E+02 0.312E+02 -.130E+01 0.352E+01 -.690E+01 0.982E-04 -.280E-03 0.885E-04 -.534E+02 0.292E+02 0.656E+02 0.591E+02 -.301E+02 -.717E+02 -.570E+01 0.926E+00 0.607E+01 0.535E-03 0.465E-03 0.172E-03 0.534E+02 0.292E+02 -.656E+02 -.591E+02 -.301E+02 0.717E+02 0.570E+01 0.926E+00 -.607E+01 -.535E-03 0.465E-03 -.172E-03 0.534E+02 -.292E+02 -.656E+02 -.591E+02 0.301E+02 0.717E+02 0.570E+01 -.926E+00 -.607E+01 -.535E-03 -.465E-03 -.172E-03 -.534E+02 -.292E+02 0.656E+02 0.591E+02 0.301E+02 -.717E+02 -.570E+01 -.926E+00 0.607E+01 0.535E-03 -.465E-03 0.172E-03 -.280E+02 0.486E+02 -.230E+02 0.305E+02 -.524E+02 0.294E+02 -.239E+01 0.386E+01 -.646E+01 0.440E-03 0.253E-03 0.308E-03 0.280E+02 0.486E+02 0.230E+02 -.305E+02 -.524E+02 -.294E+02 0.239E+01 0.386E+01 0.646E+01 -.440E-03 0.253E-03 -.308E-03 0.280E+02 -.486E+02 0.230E+02 -.305E+02 0.524E+02 -.294E+02 0.239E+01 -.386E+01 0.646E+01 -.440E-03 -.253E-03 -.308E-03 -.280E+02 -.486E+02 -.230E+02 0.305E+02 0.524E+02 0.294E+02 -.239E+01 -.386E+01 -.646E+01 0.440E-03 -.253E-03 0.308E-03 -.269E+01 0.803E+02 -.233E+01 0.339E+01 -.880E+02 0.166E+01 -.723E+00 0.770E+01 0.656E+00 0.519E-03 0.173E-03 -.261E-03 0.269E+01 0.803E+02 0.233E+01 -.339E+01 -.880E+02 -.166E+01 0.723E+00 0.770E+01 -.656E+00 -.519E-03 0.173E-03 0.261E-03 0.269E+01 -.803E+02 0.233E+01 -.339E+01 0.880E+02 -.166E+01 0.723E+00 -.770E+01 -.656E+00 -.519E-03 -.173E-03 0.261E-03 -.269E+01 -.803E+02 -.233E+01 0.339E+01 0.880E+02 0.166E+01 -.723E+00 -.770E+01 0.656E+00 0.519E-03 -.173E-03 -.261E-03 0.467E+02 -.113E+02 0.216E+02 -.535E+02 0.132E+02 -.254E+02 0.680E+01 -.185E+01 0.380E+01 0.808E-03 0.133E-03 -.672E-04 -.467E+02 -.113E+02 -.216E+02 0.535E+02 0.132E+02 0.254E+02 -.680E+01 -.185E+01 -.380E+01 -.808E-03 0.133E-03 0.672E-04 -.467E+02 0.113E+02 -.216E+02 0.535E+02 -.132E+02 0.254E+02 -.680E+01 0.185E+01 -.380E+01 -.808E-03 -.133E-03 0.672E-04 0.467E+02 0.113E+02 0.216E+02 -.535E+02 -.132E+02 -.254E+02 0.680E+01 0.185E+01 0.380E+01 0.808E-03 -.133E-03 -.672E-04 -.596E+02 0.699E-06 0.151E+02 0.667E+02 -.125E-05 -.175E+02 -.711E+01 0.000E+00 0.244E+01 -.958E-04 0.524E-08 0.270E-03 0.596E+02 -.699E-06 -.151E+02 -.667E+02 0.125E-05 0.175E+02 0.711E+01 0.000E+00 -.244E+01 0.958E-04 -.524E-08 -.270E-03 0.134E+02 0.405E-07 -.803E+02 -.138E+02 -.957E-07 0.885E+02 0.424E+00 0.000E+00 -.815E+01 0.434E-03 0.944E-08 -.250E-03 -.134E+02 -.405E-07 0.803E+02 0.138E+02 0.957E-07 -.885E+02 -.424E+00 0.000E+00 0.815E+01 -.434E-03 -.944E-08 0.250E-03 ----------------------------------------------------------------------------------------------- 0.284E-10 -.114E-09 -.856E-10 -.204E-12 -.419E-12 0.142E-12 -.883E-14 0.622E-14 -.533E-14 0.480E-11 0.385E-10 0.354E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45714 0.00000 3.87154 -0.002515 -0.000000 -0.001400 5.53879 0.00000 5.48639 0.002515 -0.000000 0.001400 2.91329 0.00000 8.86504 0.004722 -0.000000 0.008922 16.08264 0.00000 0.49288 -0.004722 -0.000000 -0.008922 23.03851 4.92364 7.78573 0.003762 0.001533 -0.003726 15.89214 4.92364 1.32683 -0.003762 0.001533 0.003726 5.92478 3.09007 1.44951 -0.003762 -0.001533 0.003726 13.07115 3.09007 7.90841 0.003762 -0.001533 -0.003726 9.49797 0.00000 4.67896 0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.51428 4.00685 4.74030 0.000000 -0.000000 0.000000 14.48165 4.00685 4.61762 0.000000 -0.000000 0.000000 19.73644 4.01287 2.13246 -0.003028 -0.004014 -0.005370 19.19422 4.01287 6.98011 0.003028 -0.004014 0.005370 9.22685 4.00083 7.10279 0.003028 0.004014 0.005370 9.76908 4.00083 2.25514 -0.003028 0.004014 -0.005370 21.36664 5.26576 4.70011 -0.015884 0.002354 -0.015441 17.56401 5.26576 4.41245 0.015884 0.002354 0.015441 7.59665 2.74794 4.53513 0.015884 -0.002354 0.015441 11.39928 2.74794 4.82279 -0.015884 -0.002354 -0.015441 17.06606 2.75396 9.27474 0.053673 0.012310 -0.001072 21.86459 2.75396 -0.16218 -0.053673 0.012310 0.001072 11.89723 5.25975 -0.03950 -0.053673 -0.012310 0.001072 7.09870 5.25975 9.39742 0.053673 -0.012310 -0.001072 3.93806 0.00000 2.53446 -0.008330 -0.000000 0.003930 15.05788 0.00000 6.82346 0.008330 -0.000000 -0.003930 2.22942 0.00000 5.75054 0.008479 -0.000000 0.010448 16.76651 0.00000 3.60739 -0.008479 -0.000000 -0.010448 23.47773 6.21844 0.99983 -0.004251 -0.000703 0.001892 15.45292 6.21844 8.11274 0.004251 -0.000703 -0.001892 5.48556 1.79527 8.23542 0.004251 0.000703 -0.001892 13.51037 1.79527 1.12251 -0.004251 0.000703 0.001892 20.46790 3.86415 8.56544 -0.001888 0.009886 -0.002000 18.46276 3.86415 0.54713 0.001888 0.009886 0.002000 8.49539 4.14955 0.66981 0.001888 -0.009886 0.002000 10.50054 4.14955 8.68811 -0.001888 -0.009886 -0.002000 20.96513 4.16294 3.79950 0.009555 0.003082 0.021427 17.96553 4.16294 5.31307 -0.009555 0.003082 -0.021427 7.99817 3.85076 5.43575 -0.009555 -0.003082 -0.021427 10.99776 3.85076 3.92218 0.009555 -0.003082 0.021427 20.77915 5.07424 6.04122 0.018256 0.002388 -0.015999 18.15150 5.07424 3.07135 -0.018256 0.002388 0.015999 8.18414 2.93946 3.19403 -0.018256 -0.002388 0.015999 10.81179 2.93946 6.16390 0.018256 -0.002388 -0.015999 20.92409 6.58156 4.11430 -0.006026 0.002277 0.008754 18.00656 6.58156 4.99827 0.006026 0.002277 -0.008754 8.03920 1.43214 5.12095 0.006026 -0.002277 -0.008754 10.95673 1.43214 4.23698 -0.006026 -0.002277 0.008754 20.40130 1.45344 8.86702 -0.007698 -0.027657 0.001443 18.52935 1.45344 0.24555 0.007698 -0.027657 -0.001443 8.56199 6.56027 0.36823 0.007698 0.027657 -0.001443 10.43394 6.56027 8.98970 -0.007698 0.027657 0.001443 21.32740 2.96080 1.21344 0.017470 -0.008399 -0.004113 17.60325 2.96080 7.89913 -0.017470 -0.008399 0.004113 7.63589 5.05290 8.02181 -0.017470 0.008399 0.004113 11.36004 5.05290 1.33612 0.017470 0.008399 -0.004113 22.85369 5.33765 4.80938 -0.010908 -0.006756 0.007804 16.07696 5.33765 4.30318 0.010908 -0.006756 -0.007804 6.10960 2.67606 4.42586 0.010908 0.006756 -0.007804 12.88633 2.67606 4.93206 -0.010908 0.006756 0.007804 3.39848 2.68839 0.10115 0.042291 -0.002471 0.013875 15.59745 2.68839 9.25678 -0.042291 -0.002471 -0.013875 25.56481 5.32531 9.13410 -0.042291 0.002471 -0.013875 13.36584 5.32531 -0.02153 0.042291 0.002471 0.013875 0.78681 0.00000 1.92259 0.003020 -0.000000 -0.005698 18.20912 0.00000 7.43533 -0.003020 -0.000000 0.005698 10.01827 0.00000 6.64294 0.002112 -0.000000 -0.003041 8.97766 0.00000 2.71499 -0.002112 -0.000000 0.003041 3.64772 2.72323 6.11071 0.007360 0.003400 0.007245 15.34821 2.72323 3.24722 -0.007360 0.003400 -0.007245 25.31557 5.29048 3.12454 -0.007360 -0.003400 -0.007245 13.61508 5.29048 5.98803 0.007360 -0.003400 0.007245 20.46913 5.83585 1.46771 -0.006486 -0.002332 0.003655 18.46152 5.83585 7.64485 0.006486 -0.002332 -0.003655 8.49416 2.17786 7.76753 0.006486 0.002332 -0.003655 10.50177 2.17786 1.59039 -0.006486 0.002332 0.003655 19.82735 2.16974 6.23811 0.003857 -0.006167 0.001776 19.10330 2.16974 2.87446 -0.003857 -0.006167 -0.001776 9.13594 5.84397 2.99714 -0.003857 0.006167 -0.001776 9.85999 5.84397 6.36079 0.003857 0.006167 0.001776 3.61622 3.00313 3.18781 0.001556 -0.000252 0.002649 15.37971 3.00313 6.17012 -0.001556 -0.000252 -0.002649 25.34707 5.01058 6.04744 -0.001556 0.000252 -0.002649 13.58358 5.01058 3.06513 0.001556 0.000252 0.002649 12.27477 0.00000 7.94550 0.003921 -0.000000 -0.000040 6.72116 0.00000 1.41243 -0.003921 -0.000000 0.000040 1.76016 0.00000 2.06753 -0.012140 -0.000000 0.011541 17.23577 0.00000 7.29039 0.012140 -0.000000 -0.011541 0.38616 0.00000 2.80755 -0.027594 -0.000000 0.007223 18.60977 0.00000 6.55037 0.027594 -0.000000 -0.007223 10.93081 0.00000 7.05282 -0.010996 -0.000000 -0.016268 8.06512 0.00000 2.30510 0.010996 -0.000000 0.016268 9.41615 0.00000 7.40527 -0.000800 -0.000000 0.006974 9.57978 0.00000 1.95266 0.000800 -0.000000 -0.006974 4.25834 2.42214 6.85114 -0.001609 0.006478 0.002610 14.73759 2.42214 2.50678 0.001609 0.006478 -0.002610 24.70495 5.59157 2.38410 0.001609 -0.006478 -0.002610 14.22570 5.59157 6.72846 -0.001609 -0.006478 0.002610 3.11117 1.92446 5.87006 0.002140 0.003590 0.009435 15.88476 1.92446 3.48787 -0.002140 0.003590 -0.009435 25.85212 6.08925 3.36519 -0.002140 -0.003590 -0.009435 13.07854 6.08925 5.74738 0.002140 -0.003590 0.009435 21.35712 5.78962 1.03566 0.002493 0.004113 0.005929 17.57354 5.78962 8.07691 -0.002493 0.004113 -0.005929 7.60618 2.22408 8.19959 -0.002493 -0.004113 -0.005929 11.38976 2.22408 1.15834 0.002493 -0.004113 0.005929 20.65550 6.27593 2.33298 0.001201 -0.000036 -0.001120 18.27515 6.27593 6.77958 -0.001201 -0.000036 0.001120 8.30779 1.73778 6.90226 -0.001201 0.000036 0.001120 10.68814 1.73778 2.45566 0.001201 0.000036 -0.001120 20.50738 2.05889 5.54846 0.007547 0.016780 -0.005525 18.42328 2.05889 3.56410 -0.007547 0.016780 0.005525 8.45592 5.95482 3.68678 -0.007547 -0.016780 0.005525 10.54002 5.95482 5.67114 0.007547 -0.016780 -0.005525 20.15000 1.68374 7.03630 0.016909 0.016338 -0.013129 18.78065 1.68374 2.07627 -0.016909 0.016338 0.013129 8.81329 6.32996 2.19895 -0.016909 -0.016338 0.013129 10.18264 6.32996 7.15898 0.016909 -0.016338 -0.013129 3.69961 2.02164 3.09845 0.003447 -0.006696 0.001499 15.29632 2.02164 6.25948 -0.003447 -0.006696 -0.001499 25.26368 5.99207 6.13680 -0.003447 0.006696 -0.001499 13.66698 5.99207 2.97577 0.003447 0.006696 0.001499 22.71107 3.21828 2.47187 -0.006615 -0.000054 0.000140 16.21958 3.21828 6.64069 0.006615 -0.000054 -0.000140 6.25222 4.79543 6.76337 0.006615 0.000054 -0.000140 12.74371 4.79543 2.59455 -0.006615 0.000054 0.000140 13.22218 0.00000 7.65126 0.009326 -0.000000 -0.013962 5.77376 0.00000 1.70667 -0.009326 -0.000000 0.013962 12.25026 0.00000 8.92585 0.005054 -0.000000 0.002059 6.74567 0.00000 0.43207 -0.005054 -0.000000 -0.002059 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8298724337 eV energy without entropy= -689.8298724337 energy(sigma->0) = -689.82987243 d Force = 0.1466400E-03[ 0.212E-04, 0.272E-03] d Energy = 0.1549646E-03-0.832E-05 d Force =-0.1249567E+00[-0.125E+00,-0.125E+00] d Ewald =-0.5184727E-01-0.731E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.2009983E-03 (-0.6388406E-02) number of electron 560.0000005 magnetization augmentation part 35.0878146 magnetization free energy = -0.677535876248E+03 energy without entropy= -0.677535876248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1313026E-03 (-0.1729151E-03) number of electron 560.0000005 magnetization augmentation part 35.0883035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0653 1.0653 free energy = -0.677536007551E+03 energy without entropy= -0.677536007551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2051138E-04 (-0.4982574E-05) number of electron 560.0000005 magnetization augmentation part 35.0884215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5876 1.0875 2.0877 free energy = -0.677535987040E+03 energy without entropy= -0.677535987040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.5081121E-05 (-0.2627229E-05) number of electron 560.0000005 magnetization augmentation part 35.0884215 magnetization free energy = -0.677535981959E+03 energy without entropy= -0.677535981959E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5545 2 -35.5545 3 -35.1944 4 -35.1944 5 -35.0966 6 -35.0966 7 -35.0966 8 -35.0966 9 -39.1482 10 -39.2340 11 -39.0864 12 -39.0865 13 -39.0816 14 -39.0816 15 -39.0816 16 -39.0816 17 -95.1496 18 -95.1496 19 -95.1496 20 -95.1496 21 -94.8901 22 -94.8901 23 -94.8901 24 -94.8901 25 -93.8968 26 -93.8968 27 -93.3944 28 -93.3944 29 -93.2579 30 -93.2579 31 -93.2579 32 -93.2579 33 -74.4510 34 -74.4510 35 -74.4510 36 -74.4510 37 -74.6410 38 -74.6410 39 -74.6410 40 -74.6410 41 -74.6426 42 -74.6426 43 -74.6426 44 -74.6426 45 -74.8235 46 -74.8235 47 -74.8235 48 -74.8235 49 -74.6404 50 -74.6404 51 -74.6404 52 -74.6404 53 -74.5414 54 -74.5413 55 -74.5414 56 -74.5413 57 -74.7231 58 -74.7231 59 -74.7231 60 -74.7231 61 -74.2144 62 -74.2144 63 -74.2144 64 -74.2144 65 -75.2321 66 -75.2321 67 -74.8901 68 -74.8901 69 -75.1310 70 -75.1310 71 -75.1310 72 -75.1310 73 -74.8937 74 -74.8937 75 -74.8937 76 -74.8937 77 -75.3033 78 -75.3033 79 -75.3033 80 -75.3033 81 -75.1727 82 -75.1727 83 -75.1727 84 -75.1727 85 -75.0816 86 -75.0816 87 -38.7465 88 -38.7465 89 -39.1271 90 -39.1271 91 -38.0312 92 -38.0312 93 -38.9753 94 -38.9753 95 -38.2818 96 -38.2818 97 -38.2818 98 -38.2818 99 -38.6020 100 -38.6020 101 -38.6020 102 -38.6020 103 -38.2972 104 -38.2972 105 -38.2972 106 -38.2972 107 -38.5262 108 -38.5262 109 -38.5262 110 -38.5262 111 -39.0661 112 -39.0661 113 -39.0661 114 -39.0661 115 -38.7410 116 -38.7410 117 -38.7410 118 -38.7410 119 -38.6628 120 -38.6628 121 -38.6628 122 -38.6628 123 -38.5223 124 -38.5222 125 -38.5223 126 -38.5222 127 -38.5912 128 -38.5912 129 -38.7497 130 -38.7497 E-fermi : -0.2736 XC(G=0): -8.5166 alpha+bet : -7.6888 Fermi energy: -0.2736278354 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2702 2.00000 2 -28.2702 2.00000 3 -27.9269 2.00000 4 -27.9268 2.00000 5 -27.8244 2.00000 6 -27.8244 2.00000 7 -27.8183 2.00000 8 -27.8182 2.00000 9 -23.5695 2.00000 10 -23.5607 2.00000 11 -23.5054 2.00000 12 -23.5024 2.00000 13 -23.2917 2.00000 14 -23.2859 2.00000 15 -23.2308 2.00000 16 -23.2263 2.00000 17 -20.0921 2.00000 18 -20.0703 2.00000 19 -20.0118 2.00000 20 -19.9972 2.00000 21 -19.9511 2.00000 22 -19.9275 2.00000 23 -19.9275 2.00000 24 -19.9261 2.00000 25 -19.8576 2.00000 26 -19.8455 2.00000 27 -19.8398 2.00000 28 -19.8362 2.00000 29 -19.7388 2.00000 30 -19.7355 2.00000 31 -19.7085 2.00000 32 -19.7038 2.00000 33 -19.6966 2.00000 34 -19.6854 2.00000 35 -19.6776 2.00000 36 -19.6719 2.00000 37 -19.4302 2.00000 38 -19.3851 2.00000 39 -19.3833 2.00000 40 -19.3732 2.00000 41 -19.3343 2.00000 42 -19.3334 2.00000 43 -19.3229 2.00000 44 -19.3187 2.00000 45 -19.2991 2.00000 46 -19.2949 2.00000 47 -19.2380 2.00000 48 -19.2286 2.00000 49 -19.2103 2.00000 50 -19.1667 2.00000 51 -19.1366 2.00000 52 -19.1153 2.00000 53 -19.1114 2.00000 54 -19.0998 2.00000 55 -19.0532 2.00000 56 -19.0508 2.00000 57 -19.0505 2.00000 58 -19.0347 2.00000 59 -18.9978 2.00000 60 -18.9758 2.00000 61 -18.9390 2.00000 62 -18.9139 2.00000 63 -13.5442 2.00000 64 -13.5428 2.00000 65 -13.0078 2.00000 66 -13.0016 2.00000 67 -12.9631 2.00000 68 -12.9600 2.00000 69 -12.8684 2.00000 70 -12.8651 2.00000 71 -11.7725 2.00000 72 -11.7725 2.00000 73 -11.7693 2.00000 74 -11.7676 2.00000 75 -11.7432 2.00000 76 -11.7430 2.00000 77 -11.4588 2.00000 78 -11.4555 2.00000 79 -11.4296 2.00000 80 -11.4259 2.00000 81 -11.4189 2.00000 82 -11.4186 2.00000 83 -11.3975 2.00000 84 -11.3915 2.00000 85 -11.3676 2.00000 86 -11.3633 2.00000 87 -11.3380 2.00000 88 -11.3344 2.00000 89 -11.3117 2.00000 90 -11.3085 2.00000 91 -11.3075 2.00000 92 -11.3074 2.00000 93 -11.2960 2.00000 94 -11.2946 2.00000 95 -9.6190 2.00000 96 -9.4525 2.00000 97 -9.4144 2.00000 98 -9.2828 2.00000 99 -9.2474 2.00000 100 -9.0444 2.00000 101 -9.0339 2.00000 102 -8.8814 2.00000 103 -8.1293 2.00000 104 -8.0114 2.00000 105 -7.9055 2.00000 106 -7.8829 2.00000 107 -7.8654 2.00000 108 -7.8506 2.00000 109 -7.7967 2.00000 110 -7.7948 2.00000 111 -7.7544 2.00000 112 -7.6830 2.00000 113 -7.6670 2.00000 114 -7.6562 2.00000 115 -7.6214 2.00000 116 -7.5914 2.00000 117 -7.5794 2.00000 118 -7.5527 2.00000 119 -7.5096 2.00000 120 -7.5051 2.00000 121 -7.4390 2.00000 122 -7.3607 2.00000 123 -7.3503 2.00000 124 -7.2336 2.00000 125 -7.1577 2.00000 126 -7.1539 2.00000 127 -7.1237 2.00000 128 -7.0559 2.00000 129 -6.9445 2.00000 130 -6.9055 2.00000 131 -6.8084 2.00000 132 -6.7997 2.00000 133 -6.7573 2.00000 134 -6.7490 2.00000 135 -6.7013 2.00000 136 -6.6564 2.00000 137 -6.5707 2.00000 138 -6.5445 2.00000 139 -6.5339 2.00000 140 -6.4238 2.00000 141 -6.4124 2.00000 142 -6.4005 2.00000 143 -6.2738 2.00000 144 -6.2665 2.00000 145 -6.1208 2.00000 146 -6.1172 2.00000 147 -5.9288 2.00000 148 -5.8894 2.00000 149 -5.5261 2.00000 150 -5.4895 2.00000 151 -5.3500 2.00000 152 -5.3280 2.00000 153 -5.1244 2.00000 154 -5.0915 2.00000 155 -5.0731 2.00000 156 -5.0149 2.00000 157 -5.0006 2.00000 158 -4.8429 2.00000 159 -4.7423 2.00000 160 -4.7179 2.00000 161 -4.7042 2.00000 162 -4.6070 2.00000 163 -4.5877 2.00000 164 -4.5449 2.00000 165 -4.5041 2.00000 166 -4.4784 2.00000 167 -4.3231 2.00000 168 -4.3074 2.00000 169 -3.9541 2.00000 170 -3.8733 2.00000 171 -3.8444 2.00000 172 -3.7995 2.00000 173 -3.7774 2.00000 174 -3.7556 2.00000 175 -3.6722 2.00000 176 -3.6420 2.00000 177 -3.6308 2.00000 178 -3.6084 2.00000 179 -3.5645 2.00000 180 -3.5177 2.00000 181 -3.4341 2.00000 182 -3.4337 2.00000 183 -3.4299 2.00000 184 -3.3987 2.00000 185 -3.3574 2.00000 186 -3.3440 2.00000 187 -3.3134 2.00000 188 -3.2905 2.00000 189 -3.2867 2.00000 190 -3.2621 2.00000 191 -3.1966 2.00000 192 -3.1583 2.00000 193 -3.1349 2.00000 194 -3.1111 2.00000 195 -3.0832 2.00000 196 -3.0094 2.00000 197 -3.0038 2.00000 198 -2.9857 2.00000 199 -2.9714 2.00000 200 -2.9196 2.00000 201 -2.9043 2.00000 202 -2.8252 2.00000 203 -2.7790 2.00000 204 -2.7654 2.00000 205 -2.7573 2.00000 206 -2.7306 2.00000 207 -2.7072 2.00000 208 -2.6891 2.00000 209 -2.5778 2.00000 210 -2.5624 2.00000 211 -2.4619 2.00000 212 -2.4336 2.00000 213 -2.4211 2.00000 214 -2.4185 2.00000 215 -2.3466 2.00000 216 -2.3217 2.00000 217 -2.3128 2.00000 218 -2.2680 2.00000 219 -2.2330 2.00000 220 -2.1772 2.00000 221 -2.1107 2.00000 222 -2.1031 2.00000 223 -2.0901 2.00000 224 -1.9731 2.00000 225 -1.9678 2.00000 226 -1.9550 2.00000 227 -1.9415 2.00000 228 -1.9260 2.00000 229 -1.7180 2.00000 230 -1.7144 2.00000 231 -1.7063 2.00000 232 -1.6878 2.00000 233 -1.6535 2.00000 234 -1.6508 2.00000 235 -1.5774 2.00000 236 -1.5486 2.00000 237 -1.4570 2.00000 238 -1.4420 2.00000 239 -1.4350 2.00000 240 -1.3720 2.00000 241 -1.3434 2.00000 242 -1.3377 2.00000 243 -1.3293 2.00000 244 -1.3258 2.00000 245 -1.3112 2.00000 246 -1.2610 2.00000 247 -1.2512 2.00000 248 -1.2371 2.00000 249 -1.2302 2.00000 250 -1.1919 2.00000 251 -1.1680 2.00000 252 -1.1490 2.00000 253 -1.1373 2.00000 254 -1.1110 2.00000 255 -1.1034 2.00000 256 -1.0959 2.00000 257 -1.0735 2.00000 258 -1.0723 2.00000 259 -1.0614 2.00000 260 -1.0530 2.00000 261 -1.0244 2.00000 262 -1.0159 2.00000 263 -1.0099 2.00000 264 -1.0031 2.00000 265 -1.0022 2.00000 266 -0.9912 2.00000 267 -0.9380 2.00000 268 -0.9234 2.00000 269 -0.9029 2.00000 270 -0.8889 2.00000 271 -0.8469 2.00000 272 -0.8424 2.00000 273 -0.8382 2.00000 274 -0.8265 2.00000 275 -0.7506 2.00000 276 -0.7423 2.00000 277 -0.7279 2.00000 278 -0.7172 2.00000 279 -0.5239 2.00000 280 -0.5146 2.00000 281 4.4286 0.00000 282 5.5645 0.00000 283 5.7381 0.00000 284 6.0745 0.00000 285 6.1767 0.00000 286 6.3263 0.00000 287 6.3964 0.00000 288 6.4388 0.00000 289 6.5832 0.00000 290 6.6867 0.00000 291 6.7818 0.00000 292 6.8813 0.00000 293 6.9428 0.00000 294 6.9771 0.00000 295 7.1130 0.00000 296 7.1162 0.00000 297 7.1223 0.00000 298 7.2192 0.00000 299 7.3205 0.00000 300 7.4221 0.00000 301 7.4528 0.00000 302 7.4871 0.00000 303 7.5342 0.00000 304 7.5522 0.00000 305 7.5524 0.00000 306 7.5656 0.00000 307 7.5842 0.00000 308 7.6964 0.00000 309 7.7044 0.00000 310 7.7489 0.00000 311 7.7857 0.00000 312 7.7931 0.00000 313 7.8308 0.00000 314 7.9115 0.00000 315 7.9199 0.00000 316 7.9270 0.00000 317 7.9549 0.00000 318 7.9609 0.00000 319 7.9891 0.00000 320 8.0159 0.00000 321 8.0448 0.00000 322 8.0565 0.00000 323 8.1078 0.00000 324 8.1692 0.00000 325 8.2275 0.00000 326 8.2327 0.00000 327 8.2365 0.00000 328 8.2839 0.00000 329 8.3407 0.00000 330 8.3730 0.00000 331 8.4173 0.00000 332 8.4564 0.00000 333 8.4719 0.00000 334 8.4868 0.00000 335 8.4899 0.00000 336 8.5210 0.00000 337 8.5590 0.00000 338 8.5745 0.00000 339 8.6592 0.00000 340 8.6786 0.00000 341 8.6925 0.00000 342 8.7170 0.00000 343 8.7306 0.00000 344 8.7517 0.00000 345 8.7682 0.00000 346 8.8264 0.00000 347 8.8464 0.00000 348 8.8848 0.00000 349 8.9067 0.00000 350 8.9894 0.00000 351 9.0122 0.00000 352 9.0306 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2702 2.00000 2 -28.2702 2.00000 3 -27.9268 2.00000 4 -27.9268 2.00000 5 -27.8244 2.00000 6 -27.8244 2.00000 7 -27.8183 2.00000 8 -27.8183 2.00000 9 -23.5688 2.00000 10 -23.5615 2.00000 11 -23.5062 2.00000 12 -23.5016 2.00000 13 -23.2921 2.00000 14 -23.2855 2.00000 15 -23.2304 2.00000 16 -23.2267 2.00000 17 -20.0920 2.00000 18 -20.0698 2.00000 19 -20.0121 2.00000 20 -19.9986 2.00000 21 -19.9470 2.00000 22 -19.9322 2.00000 23 -19.9274 2.00000 24 -19.9235 2.00000 25 -19.8589 2.00000 26 -19.8459 2.00000 27 -19.8384 2.00000 28 -19.8374 2.00000 29 -19.7373 2.00000 30 -19.7368 2.00000 31 -19.7122 2.00000 32 -19.7010 2.00000 33 -19.6931 2.00000 34 -19.6854 2.00000 35 -19.6815 2.00000 36 -19.6701 2.00000 37 -19.4281 2.00000 38 -19.3860 2.00000 39 -19.3847 2.00000 40 -19.3745 2.00000 41 -19.3385 2.00000 42 -19.3293 2.00000 43 -19.3217 2.00000 44 -19.3206 2.00000 45 -19.2993 2.00000 46 -19.2924 2.00000 47 -19.2445 2.00000 48 -19.2256 2.00000 49 -19.2024 2.00000 50 -19.1725 2.00000 51 -19.1350 2.00000 52 -19.1154 2.00000 53 -19.1109 2.00000 54 -19.1010 2.00000 55 -19.0531 2.00000 56 -19.0512 2.00000 57 -19.0506 2.00000 58 -19.0341 2.00000 59 -18.9978 2.00000 60 -18.9757 2.00000 61 -18.9390 2.00000 62 -18.9141 2.00000 63 -13.5435 2.00000 64 -13.5435 2.00000 65 -13.0051 2.00000 66 -13.0046 2.00000 67 -12.9617 2.00000 68 -12.9613 2.00000 69 -12.8668 2.00000 70 -12.8665 2.00000 71 -11.7728 2.00000 72 -11.7724 2.00000 73 -11.7687 2.00000 74 -11.7681 2.00000 75 -11.7431 2.00000 76 -11.7431 2.00000 77 -11.4573 2.00000 78 -11.4572 2.00000 79 -11.4290 2.00000 80 -11.4287 2.00000 81 -11.4178 2.00000 82 -11.4174 2.00000 83 -11.3950 2.00000 84 -11.3949 2.00000 85 -11.3652 2.00000 86 -11.3652 2.00000 87 -11.3362 2.00000 88 -11.3361 2.00000 89 -11.3105 2.00000 90 -11.3102 2.00000 91 -11.3075 2.00000 92 -11.3074 2.00000 93 -11.2953 2.00000 94 -11.2953 2.00000 95 -9.6055 2.00000 96 -9.4891 2.00000 97 -9.3978 2.00000 98 -9.2866 2.00000 99 -9.2128 2.00000 100 -9.0986 2.00000 101 -8.9979 2.00000 102 -8.8894 2.00000 103 -8.1214 2.00000 104 -8.0127 2.00000 105 -7.9486 2.00000 106 -7.8669 2.00000 107 -7.8490 2.00000 108 -7.8430 2.00000 109 -7.7969 2.00000 110 -7.7963 2.00000 111 -7.7336 2.00000 112 -7.7288 2.00000 113 -7.6327 2.00000 114 -7.6268 2.00000 115 -7.6222 2.00000 116 -7.6069 2.00000 117 -7.5758 2.00000 118 -7.5685 2.00000 119 -7.5117 2.00000 120 -7.5030 2.00000 121 -7.4272 2.00000 122 -7.3763 2.00000 123 -7.3067 2.00000 124 -7.2465 2.00000 125 -7.2006 2.00000 126 -7.1521 2.00000 127 -7.1272 2.00000 128 -7.1144 2.00000 129 -6.8897 2.00000 130 -6.8748 2.00000 131 -6.8409 2.00000 132 -6.8000 2.00000 133 -6.7497 2.00000 134 -6.7065 2.00000 135 -6.7039 2.00000 136 -6.6552 2.00000 137 -6.6037 2.00000 138 -6.5684 2.00000 139 -6.5131 2.00000 140 -6.4281 2.00000 141 -6.4094 2.00000 142 -6.4024 2.00000 143 -6.2702 2.00000 144 -6.2679 2.00000 145 -6.1272 2.00000 146 -6.1088 2.00000 147 -5.9208 2.00000 148 -5.8979 2.00000 149 -5.5139 2.00000 150 -5.4981 2.00000 151 -5.3686 2.00000 152 -5.3245 2.00000 153 -5.1116 2.00000 154 -5.0923 2.00000 155 -5.0726 2.00000 156 -5.0327 2.00000 157 -4.9272 2.00000 158 -4.8988 2.00000 159 -4.7414 2.00000 160 -4.7392 2.00000 161 -4.6401 2.00000 162 -4.6179 2.00000 163 -4.5848 2.00000 164 -4.5658 2.00000 165 -4.5039 2.00000 166 -4.4940 2.00000 167 -4.3302 2.00000 168 -4.3044 2.00000 169 -3.9644 2.00000 170 -3.8880 2.00000 171 -3.8241 2.00000 172 -3.7981 2.00000 173 -3.7747 2.00000 174 -3.7449 2.00000 175 -3.6934 2.00000 176 -3.6746 2.00000 177 -3.6046 2.00000 178 -3.5975 2.00000 179 -3.5658 2.00000 180 -3.5413 2.00000 181 -3.4395 2.00000 182 -3.4314 2.00000 183 -3.4068 2.00000 184 -3.3879 2.00000 185 -3.3420 2.00000 186 -3.3410 2.00000 187 -3.3217 2.00000 188 -3.3121 2.00000 189 -3.2729 2.00000 190 -3.2610 2.00000 191 -3.2081 2.00000 192 -3.1316 2.00000 193 -3.1294 2.00000 194 -3.0980 2.00000 195 -3.0774 2.00000 196 -3.0509 2.00000 197 -3.0413 2.00000 198 -3.0048 2.00000 199 -2.9493 2.00000 200 -2.8986 2.00000 201 -2.8633 2.00000 202 -2.8503 2.00000 203 -2.7648 2.00000 204 -2.7643 2.00000 205 -2.7438 2.00000 206 -2.7359 2.00000 207 -2.7080 2.00000 208 -2.6934 2.00000 209 -2.5873 2.00000 210 -2.5554 2.00000 211 -2.4556 2.00000 212 -2.4523 2.00000 213 -2.4019 2.00000 214 -2.3956 2.00000 215 -2.3567 2.00000 216 -2.3227 2.00000 217 -2.3149 2.00000 218 -2.2959 2.00000 219 -2.2514 2.00000 220 -2.1488 2.00000 221 -2.1243 2.00000 222 -2.0945 2.00000 223 -2.0788 2.00000 224 -1.9772 2.00000 225 -1.9738 2.00000 226 -1.9535 2.00000 227 -1.9483 2.00000 228 -1.9331 2.00000 229 -1.7180 2.00000 230 -1.7151 2.00000 231 -1.6925 2.00000 232 -1.6788 2.00000 233 -1.6697 2.00000 234 -1.6219 2.00000 235 -1.5688 2.00000 236 -1.5679 2.00000 237 -1.4664 2.00000 238 -1.4548 2.00000 239 -1.4211 2.00000 240 -1.3684 2.00000 241 -1.3650 2.00000 242 -1.3387 2.00000 243 -1.3137 2.00000 244 -1.3115 2.00000 245 -1.3026 2.00000 246 -1.2803 2.00000 247 -1.2581 2.00000 248 -1.2429 2.00000 249 -1.2201 2.00000 250 -1.1890 2.00000 251 -1.1752 2.00000 252 -1.1534 2.00000 253 -1.1408 2.00000 254 -1.1338 2.00000 255 -1.1047 2.00000 256 -1.0983 2.00000 257 -1.0788 2.00000 258 -1.0638 2.00000 259 -1.0608 2.00000 260 -1.0343 2.00000 261 -1.0332 2.00000 262 -1.0097 2.00000 263 -0.9991 2.00000 264 -0.9960 2.00000 265 -0.9767 2.00000 266 -0.9604 2.00000 267 -0.9512 2.00000 268 -0.9427 2.00000 269 -0.9115 2.00000 270 -0.9015 2.00000 271 -0.8765 2.00000 272 -0.8446 2.00000 273 -0.8398 2.00000 274 -0.8210 2.00000 275 -0.7661 2.00000 276 -0.7322 2.00000 277 -0.7228 2.00000 278 -0.6919 2.00000 279 -0.5325 2.00000 280 -0.5222 2.00000 281 4.7806 0.00000 282 4.9392 0.00000 283 5.8561 0.00000 284 5.9300 0.00000 285 6.2279 0.00000 286 6.3894 0.00000 287 6.4126 0.00000 288 6.4786 0.00000 289 6.6448 0.00000 290 6.7462 0.00000 291 6.8974 0.00000 292 6.9648 0.00000 293 7.0246 0.00000 294 7.0355 0.00000 295 7.0360 0.00000 296 7.1558 0.00000 297 7.1827 0.00000 298 7.2953 0.00000 299 7.3038 0.00000 300 7.3219 0.00000 301 7.3905 0.00000 302 7.3949 0.00000 303 7.4955 0.00000 304 7.5437 0.00000 305 7.5676 0.00000 306 7.6212 0.00000 307 7.6446 0.00000 308 7.6518 0.00000 309 7.6712 0.00000 310 7.7195 0.00000 311 7.7380 0.00000 312 7.7738 0.00000 313 7.8042 0.00000 314 7.8262 0.00000 315 7.8648 0.00000 316 7.9086 0.00000 317 7.9257 0.00000 318 7.9784 0.00000 319 7.9932 0.00000 320 8.0257 0.00000 321 8.0564 0.00000 322 8.1207 0.00000 323 8.1213 0.00000 324 8.1632 0.00000 325 8.2238 0.00000 326 8.2333 0.00000 327 8.2657 0.00000 328 8.2683 0.00000 329 8.3289 0.00000 330 8.3379 0.00000 331 8.3543 0.00000 332 8.3919 0.00000 333 8.4374 0.00000 334 8.4680 0.00000 335 8.5323 0.00000 336 8.5534 0.00000 337 8.5546 0.00000 338 8.5943 0.00000 339 8.6507 0.00000 340 8.6928 0.00000 341 8.7132 0.00000 342 8.7242 0.00000 343 8.7442 0.00000 344 8.7591 0.00000 345 8.7634 0.00000 346 8.8213 0.00000 347 8.8772 0.00000 348 8.9198 0.00000 349 8.9280 0.00000 350 8.9584 0.00000 351 8.9849 0.00000 352 9.0127 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2702 2.00000 2 -28.2702 2.00000 3 -27.9269 2.00000 4 -27.9268 2.00000 5 -27.8244 2.00000 6 -27.8244 2.00000 7 -27.8183 2.00000 8 -27.8182 2.00000 9 -23.5681 2.00000 10 -23.5622 2.00000 11 -23.5070 2.00000 12 -23.5008 2.00000 13 -23.2925 2.00000 14 -23.2851 2.00000 15 -23.2299 2.00000 16 -23.2271 2.00000 17 -20.0922 2.00000 18 -20.0701 2.00000 19 -20.0117 2.00000 20 -19.9969 2.00000 21 -19.9425 2.00000 22 -19.9324 2.00000 23 -19.9316 2.00000 24 -19.9255 2.00000 25 -19.8608 2.00000 26 -19.8416 2.00000 27 -19.8411 2.00000 28 -19.8371 2.00000 29 -19.7382 2.00000 30 -19.7355 2.00000 31 -19.7143 2.00000 32 -19.6950 2.00000 33 -19.6936 2.00000 34 -19.6893 2.00000 35 -19.6824 2.00000 36 -19.6686 2.00000 37 -19.4261 2.00000 38 -19.3869 2.00000 39 -19.3857 2.00000 40 -19.3755 2.00000 41 -19.3429 2.00000 42 -19.3248 2.00000 43 -19.3239 2.00000 44 -19.3186 2.00000 45 -19.2996 2.00000 46 -19.2906 2.00000 47 -19.2503 2.00000 48 -19.2177 2.00000 49 -19.1981 2.00000 50 -19.1789 2.00000 51 -19.1364 2.00000 52 -19.1159 2.00000 53 -19.1098 2.00000 54 -19.1004 2.00000 55 -19.0528 2.00000 56 -19.0518 2.00000 57 -19.0508 2.00000 58 -19.0333 2.00000 59 -18.9978 2.00000 60 -18.9755 2.00000 61 -18.9390 2.00000 62 -18.9143 2.00000 63 -13.5441 2.00000 64 -13.5429 2.00000 65 -13.0077 2.00000 66 -13.0020 2.00000 67 -12.9627 2.00000 68 -12.9602 2.00000 69 -12.8687 2.00000 70 -12.8647 2.00000 71 -11.7730 2.00000 72 -11.7722 2.00000 73 -11.7686 2.00000 74 -11.7682 2.00000 75 -11.7433 2.00000 76 -11.7429 2.00000 77 -11.4586 2.00000 78 -11.4557 2.00000 79 -11.4292 2.00000 80 -11.4267 2.00000 81 -11.4196 2.00000 82 -11.4181 2.00000 83 -11.3980 2.00000 84 -11.3910 2.00000 85 -11.3672 2.00000 86 -11.3641 2.00000 87 -11.3382 2.00000 88 -11.3341 2.00000 89 -11.3120 2.00000 90 -11.3081 2.00000 91 -11.3080 2.00000 92 -11.3071 2.00000 93 -11.2961 2.00000 94 -11.2947 2.00000 95 -9.6193 2.00000 96 -9.4462 2.00000 97 -9.4051 2.00000 98 -9.2626 2.00000 99 -9.2590 2.00000 100 -9.0778 2.00000 101 -9.0645 2.00000 102 -8.8378 2.00000 103 -8.1229 2.00000 104 -8.0191 2.00000 105 -7.9220 2.00000 106 -7.8965 2.00000 107 -7.8566 2.00000 108 -7.8426 2.00000 109 -7.8139 2.00000 110 -7.7905 2.00000 111 -7.7495 2.00000 112 -7.6638 2.00000 113 -7.6507 2.00000 114 -7.6480 2.00000 115 -7.6123 2.00000 116 -7.5979 2.00000 117 -7.5734 2.00000 118 -7.5609 2.00000 119 -7.5082 2.00000 120 -7.4862 2.00000 121 -7.4241 2.00000 122 -7.4031 2.00000 123 -7.3560 2.00000 124 -7.2514 2.00000 125 -7.1586 2.00000 126 -7.1475 2.00000 127 -7.1296 2.00000 128 -7.0607 2.00000 129 -6.9805 2.00000 130 -6.9151 2.00000 131 -6.7724 2.00000 132 -6.7682 2.00000 133 -6.7592 2.00000 134 -6.7178 2.00000 135 -6.6776 2.00000 136 -6.6737 2.00000 137 -6.6089 2.00000 138 -6.5843 2.00000 139 -6.5157 2.00000 140 -6.4186 2.00000 141 -6.4105 2.00000 142 -6.3952 2.00000 143 -6.2780 2.00000 144 -6.2628 2.00000 145 -6.1366 2.00000 146 -6.0972 2.00000 147 -5.9130 2.00000 148 -5.9066 2.00000 149 -5.5458 2.00000 150 -5.4479 2.00000 151 -5.3889 2.00000 152 -5.3209 2.00000 153 -5.1210 2.00000 154 -5.1111 2.00000 155 -5.0435 2.00000 156 -5.0269 2.00000 157 -4.9537 2.00000 158 -4.8530 2.00000 159 -4.7791 2.00000 160 -4.7359 2.00000 161 -4.6587 2.00000 162 -4.5997 2.00000 163 -4.5823 2.00000 164 -4.5432 2.00000 165 -4.5163 2.00000 166 -4.5022 2.00000 167 -4.3348 2.00000 168 -4.3022 2.00000 169 -3.9803 2.00000 170 -3.8669 2.00000 171 -3.8448 2.00000 172 -3.8001 2.00000 173 -3.7676 2.00000 174 -3.7591 2.00000 175 -3.6628 2.00000 176 -3.6456 2.00000 177 -3.6387 2.00000 178 -3.5820 2.00000 179 -3.5678 2.00000 180 -3.5505 2.00000 181 -3.4681 2.00000 182 -3.4198 2.00000 183 -3.4116 2.00000 184 -3.3892 2.00000 185 -3.3556 2.00000 186 -3.3328 2.00000 187 -3.3164 2.00000 188 -3.2978 2.00000 189 -3.2732 2.00000 190 -3.2533 2.00000 191 -3.2044 2.00000 192 -3.1675 2.00000 193 -3.1351 2.00000 194 -3.1016 2.00000 195 -3.0584 2.00000 196 -3.0368 2.00000 197 -3.0296 2.00000 198 -2.9790 2.00000 199 -2.9597 2.00000 200 -2.8956 2.00000 201 -2.8744 2.00000 202 -2.8234 2.00000 203 -2.7687 2.00000 204 -2.7646 2.00000 205 -2.7617 2.00000 206 -2.7292 2.00000 207 -2.7285 2.00000 208 -2.6795 2.00000 209 -2.5995 2.00000 210 -2.5470 2.00000 211 -2.4813 2.00000 212 -2.4352 2.00000 213 -2.3907 2.00000 214 -2.3875 2.00000 215 -2.3820 2.00000 216 -2.3194 2.00000 217 -2.3183 2.00000 218 -2.2553 2.00000 219 -2.2224 2.00000 220 -2.1935 2.00000 221 -2.1046 2.00000 222 -2.0954 2.00000 223 -2.0952 2.00000 224 -1.9832 2.00000 225 -1.9826 2.00000 226 -1.9705 2.00000 227 -1.9465 2.00000 228 -1.9273 2.00000 229 -1.7148 2.00000 230 -1.7082 2.00000 231 -1.6922 2.00000 232 -1.6803 2.00000 233 -1.6741 2.00000 234 -1.6213 2.00000 235 -1.5711 2.00000 236 -1.5615 2.00000 237 -1.4521 2.00000 238 -1.4490 2.00000 239 -1.4447 2.00000 240 -1.3894 2.00000 241 -1.3713 2.00000 242 -1.3321 2.00000 243 -1.3226 2.00000 244 -1.3177 2.00000 245 -1.2999 2.00000 246 -1.2888 2.00000 247 -1.2391 2.00000 248 -1.2207 2.00000 249 -1.2102 2.00000 250 -1.1952 2.00000 251 -1.1834 2.00000 252 -1.1508 2.00000 253 -1.1439 2.00000 254 -1.1319 2.00000 255 -1.0925 2.00000 256 -1.0793 2.00000 257 -1.0787 2.00000 258 -1.0757 2.00000 259 -1.0712 2.00000 260 -1.0562 2.00000 261 -1.0333 2.00000 262 -1.0328 2.00000 263 -1.0032 2.00000 264 -0.9737 2.00000 265 -0.9654 2.00000 266 -0.9653 2.00000 267 -0.9572 2.00000 268 -0.9252 2.00000 269 -0.8991 2.00000 270 -0.8925 2.00000 271 -0.8790 2.00000 272 -0.8698 2.00000 273 -0.8393 2.00000 274 -0.8238 2.00000 275 -0.7630 2.00000 276 -0.7387 2.00000 277 -0.7204 2.00000 278 -0.6969 2.00000 279 -0.5294 2.00000 280 -0.5166 2.00000 281 4.9744 0.00000 282 5.1302 0.00000 283 5.2149 0.00000 284 5.7514 0.00000 285 6.3327 0.00000 286 6.3809 0.00000 287 6.5937 0.00000 288 6.6623 0.00000 289 6.7691 0.00000 290 6.8213 0.00000 291 6.8544 0.00000 292 6.9147 0.00000 293 7.0318 0.00000 294 7.1068 0.00000 295 7.1281 0.00000 296 7.1431 0.00000 297 7.1624 0.00000 298 7.1974 0.00000 299 7.2469 0.00000 300 7.2803 0.00000 301 7.3504 0.00000 302 7.4973 0.00000 303 7.5086 0.00000 304 7.5595 0.00000 305 7.5964 0.00000 306 7.6209 0.00000 307 7.6569 0.00000 308 7.6694 0.00000 309 7.6947 0.00000 310 7.6968 0.00000 311 7.7612 0.00000 312 7.7707 0.00000 313 7.7979 0.00000 314 7.8287 0.00000 315 7.8422 0.00000 316 7.8913 0.00000 317 7.8985 0.00000 318 7.9060 0.00000 319 7.9092 0.00000 320 8.0142 0.00000 321 8.0336 0.00000 322 8.0850 0.00000 323 8.1765 0.00000 324 8.2043 0.00000 325 8.2052 0.00000 326 8.2413 0.00000 327 8.2598 0.00000 328 8.2623 0.00000 329 8.3542 0.00000 330 8.3888 0.00000 331 8.4043 0.00000 332 8.4376 0.00000 333 8.4414 0.00000 334 8.4991 0.00000 335 8.5146 0.00000 336 8.5163 0.00000 337 8.5410 0.00000 338 8.5697 0.00000 339 8.6126 0.00000 340 8.6143 0.00000 341 8.6472 0.00000 342 8.6585 0.00000 343 8.6939 0.00000 344 8.7857 0.00000 345 8.7930 0.00000 346 8.8110 0.00000 347 8.8304 0.00000 348 8.8733 0.00000 349 8.8918 0.00000 350 8.9492 0.00000 351 8.9780 0.00000 352 8.9846 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2702 2.00000 2 -28.2702 2.00000 3 -27.9269 2.00000 4 -27.9268 2.00000 5 -27.8244 2.00000 6 -27.8243 2.00000 7 -27.8183 2.00000 8 -27.8183 2.00000 9 -23.5693 2.00000 10 -23.5605 2.00000 11 -23.5053 2.00000 12 -23.5023 2.00000 13 -23.2920 2.00000 14 -23.2863 2.00000 15 -23.2310 2.00000 16 -23.2264 2.00000 17 -20.0951 2.00000 18 -20.0692 2.00000 19 -20.0291 2.00000 20 -19.9803 2.00000 21 -19.9466 2.00000 22 -19.9317 2.00000 23 -19.9264 2.00000 24 -19.9229 2.00000 25 -19.8559 2.00000 26 -19.8497 2.00000 27 -19.8366 2.00000 28 -19.8338 2.00000 29 -19.7383 2.00000 30 -19.7353 2.00000 31 -19.7137 2.00000 32 -19.7136 2.00000 33 -19.6952 2.00000 34 -19.6848 2.00000 35 -19.6819 2.00000 36 -19.6595 2.00000 37 -19.4247 2.00000 38 -19.3871 2.00000 39 -19.3824 2.00000 40 -19.3732 2.00000 41 -19.3346 2.00000 42 -19.3336 2.00000 43 -19.3232 2.00000 44 -19.3196 2.00000 45 -19.2979 2.00000 46 -19.2893 2.00000 47 -19.2387 2.00000 48 -19.2264 2.00000 49 -19.2136 2.00000 50 -19.1699 2.00000 51 -19.1338 2.00000 52 -19.1188 2.00000 53 -19.1125 2.00000 54 -19.1004 2.00000 55 -19.0544 2.00000 56 -19.0538 2.00000 57 -19.0509 2.00000 58 -19.0346 2.00000 59 -18.9971 2.00000 60 -18.9751 2.00000 61 -18.9392 2.00000 62 -18.9143 2.00000 63 -13.5460 2.00000 64 -13.5455 2.00000 65 -13.0089 2.00000 66 -13.0033 2.00000 67 -12.9557 2.00000 68 -12.9545 2.00000 69 -12.8690 2.00000 70 -12.8640 2.00000 71 -11.7735 2.00000 72 -11.7728 2.00000 73 -11.7694 2.00000 74 -11.7679 2.00000 75 -11.7454 2.00000 76 -11.7448 2.00000 77 -11.4590 2.00000 78 -11.4559 2.00000 79 -11.4303 2.00000 80 -11.4264 2.00000 81 -11.4186 2.00000 82 -11.4186 2.00000 83 -11.3987 2.00000 84 -11.3921 2.00000 85 -11.3675 2.00000 86 -11.3632 2.00000 87 -11.3384 2.00000 88 -11.3343 2.00000 89 -11.3109 2.00000 90 -11.3086 2.00000 91 -11.3086 2.00000 92 -11.3073 2.00000 93 -11.2963 2.00000 94 -11.2943 2.00000 95 -9.5707 2.00000 96 -9.3860 2.00000 97 -9.3664 2.00000 98 -9.3248 2.00000 99 -9.1951 2.00000 100 -9.1232 2.00000 101 -9.1015 2.00000 102 -8.9423 2.00000 103 -8.0840 2.00000 104 -8.0735 2.00000 105 -7.9946 2.00000 106 -7.8808 2.00000 107 -7.8721 2.00000 108 -7.8534 2.00000 109 -7.7829 2.00000 110 -7.7511 2.00000 111 -7.7380 2.00000 112 -7.6995 2.00000 113 -7.6651 2.00000 114 -7.6561 2.00000 115 -7.6443 2.00000 116 -7.6032 2.00000 117 -7.5574 2.00000 118 -7.5386 2.00000 119 -7.4913 2.00000 120 -7.4797 2.00000 121 -7.4612 2.00000 122 -7.3465 2.00000 123 -7.3344 2.00000 124 -7.2679 2.00000 125 -7.2269 2.00000 126 -7.1328 2.00000 127 -7.0499 2.00000 128 -7.0423 2.00000 129 -6.8930 2.00000 130 -6.8926 2.00000 131 -6.8516 2.00000 132 -6.8049 2.00000 133 -6.7289 2.00000 134 -6.7240 2.00000 135 -6.6985 2.00000 136 -6.6675 2.00000 137 -6.5462 2.00000 138 -6.5251 2.00000 139 -6.5125 2.00000 140 -6.4623 2.00000 141 -6.4503 2.00000 142 -6.3397 2.00000 143 -6.3306 2.00000 144 -6.2985 2.00000 145 -6.1214 2.00000 146 -6.1117 2.00000 147 -5.9232 2.00000 148 -5.8866 2.00000 149 -5.5323 2.00000 150 -5.4657 2.00000 151 -5.3301 2.00000 152 -5.3132 2.00000 153 -5.1526 2.00000 154 -5.0971 2.00000 155 -5.0459 2.00000 156 -5.0354 2.00000 157 -4.9812 2.00000 158 -4.8390 2.00000 159 -4.7314 2.00000 160 -4.7025 2.00000 161 -4.6921 2.00000 162 -4.6486 2.00000 163 -4.6240 2.00000 164 -4.5349 2.00000 165 -4.4817 2.00000 166 -4.4456 2.00000 167 -4.4124 2.00000 168 -4.3850 2.00000 169 -3.9408 2.00000 170 -3.9302 2.00000 171 -3.8828 2.00000 172 -3.7719 2.00000 173 -3.7549 2.00000 174 -3.7340 2.00000 175 -3.6363 2.00000 176 -3.6156 2.00000 177 -3.5563 2.00000 178 -3.4956 2.00000 179 -3.4944 2.00000 180 -3.4800 2.00000 181 -3.4760 2.00000 182 -3.4003 2.00000 183 -3.3810 2.00000 184 -3.3691 2.00000 185 -3.3370 2.00000 186 -3.3339 2.00000 187 -3.3042 2.00000 188 -3.2889 2.00000 189 -3.2862 2.00000 190 -3.2372 2.00000 191 -3.2304 2.00000 192 -3.2125 2.00000 193 -3.1653 2.00000 194 -3.1196 2.00000 195 -3.1066 2.00000 196 -3.0607 2.00000 197 -3.0446 2.00000 198 -3.0292 2.00000 199 -2.9783 2.00000 200 -2.9524 2.00000 201 -2.9017 2.00000 202 -2.8240 2.00000 203 -2.8182 2.00000 204 -2.8075 2.00000 205 -2.7901 2.00000 206 -2.7843 2.00000 207 -2.7229 2.00000 208 -2.7035 2.00000 209 -2.5752 2.00000 210 -2.5597 2.00000 211 -2.4600 2.00000 212 -2.4198 2.00000 213 -2.4184 2.00000 214 -2.3838 2.00000 215 -2.3675 2.00000 216 -2.3345 2.00000 217 -2.3147 2.00000 218 -2.1863 2.00000 219 -2.1706 2.00000 220 -2.1440 2.00000 221 -2.1173 2.00000 222 -2.1008 2.00000 223 -2.0543 2.00000 224 -1.9789 2.00000 225 -1.9615 2.00000 226 -1.9573 2.00000 227 -1.9569 2.00000 228 -1.9483 2.00000 229 -1.6951 2.00000 230 -1.6893 2.00000 231 -1.6799 2.00000 232 -1.6786 2.00000 233 -1.6725 2.00000 234 -1.6421 2.00000 235 -1.5893 2.00000 236 -1.5835 2.00000 237 -1.4842 2.00000 238 -1.4478 2.00000 239 -1.4341 2.00000 240 -1.3655 2.00000 241 -1.3528 2.00000 242 -1.3348 2.00000 243 -1.3207 2.00000 244 -1.3155 2.00000 245 -1.3064 2.00000 246 -1.2709 2.00000 247 -1.2406 2.00000 248 -1.2305 2.00000 249 -1.2289 2.00000 250 -1.1834 2.00000 251 -1.1547 2.00000 252 -1.1421 2.00000 253 -1.1400 2.00000 254 -1.1134 2.00000 255 -1.1082 2.00000 256 -1.0960 2.00000 257 -1.0896 2.00000 258 -1.0880 2.00000 259 -1.0811 2.00000 260 -1.0536 2.00000 261 -1.0330 2.00000 262 -1.0294 2.00000 263 -1.0121 2.00000 264 -1.0075 2.00000 265 -0.9933 2.00000 266 -0.9818 2.00000 267 -0.9473 2.00000 268 -0.9290 2.00000 269 -0.9245 2.00000 270 -0.9014 2.00000 271 -0.8950 2.00000 272 -0.8443 2.00000 273 -0.8440 2.00000 274 -0.8308 2.00000 275 -0.7719 2.00000 276 -0.7358 2.00000 277 -0.7324 2.00000 278 -0.7185 2.00000 279 -0.5280 2.00000 280 -0.5070 2.00000 281 4.9963 0.00000 282 5.2079 0.00000 283 5.9592 0.00000 284 5.9915 0.00000 285 6.0714 0.00000 286 6.2076 0.00000 287 6.3751 0.00000 288 6.5409 0.00000 289 6.5434 0.00000 290 6.5976 0.00000 291 6.8041 0.00000 292 6.8050 0.00000 293 6.8360 0.00000 294 6.9439 0.00000 295 7.0691 0.00000 296 7.0807 0.00000 297 7.1456 0.00000 298 7.1486 0.00000 299 7.1808 0.00000 300 7.3241 0.00000 301 7.3761 0.00000 302 7.4136 0.00000 303 7.4844 0.00000 304 7.5217 0.00000 305 7.5740 0.00000 306 7.5759 0.00000 307 7.6338 0.00000 308 7.6748 0.00000 309 7.7128 0.00000 310 7.7893 0.00000 311 7.8114 0.00000 312 7.8149 0.00000 313 7.8338 0.00000 314 7.8625 0.00000 315 7.8787 0.00000 316 7.9291 0.00000 317 7.9883 0.00000 318 8.0342 0.00000 319 8.0376 0.00000 320 8.0684 0.00000 321 8.1284 0.00000 322 8.1312 0.00000 323 8.1898 0.00000 324 8.1960 0.00000 325 8.2646 0.00000 326 8.2682 0.00000 327 8.3163 0.00000 328 8.3375 0.00000 329 8.3603 0.00000 330 8.3682 0.00000 331 8.3829 0.00000 332 8.4815 0.00000 333 8.5249 0.00000 334 8.5464 0.00000 335 8.5573 0.00000 336 8.5873 0.00000 337 8.5882 0.00000 338 8.6508 0.00000 339 8.6508 0.00000 340 8.6627 0.00000 341 8.6753 0.00000 342 8.7247 0.00000 343 8.7269 0.00000 344 8.7358 0.00000 345 8.8357 0.00000 346 8.8375 0.00000 347 8.8590 0.00000 348 8.8662 0.00000 349 8.9064 0.00000 350 8.9289 0.00000 351 8.9809 0.00000 352 9.0026 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2702 2.00000 2 -28.2702 2.00000 3 -27.9268 2.00000 4 -27.9268 2.00000 5 -27.8244 2.00000 6 -27.8244 2.00000 7 -27.8183 2.00000 8 -27.8183 2.00000 9 -23.5685 2.00000 10 -23.5612 2.00000 11 -23.5061 2.00000 12 -23.5015 2.00000 13 -23.2924 2.00000 14 -23.2859 2.00000 15 -23.2305 2.00000 16 -23.2269 2.00000 17 -20.0948 2.00000 18 -20.0692 2.00000 19 -20.0297 2.00000 20 -19.9803 2.00000 21 -19.9428 2.00000 22 -19.9309 2.00000 23 -19.9278 2.00000 24 -19.9261 2.00000 25 -19.8510 2.00000 26 -19.8502 2.00000 27 -19.8384 2.00000 28 -19.8366 2.00000 29 -19.7371 2.00000 30 -19.7370 2.00000 31 -19.7166 2.00000 32 -19.7106 2.00000 33 -19.6920 2.00000 34 -19.6864 2.00000 35 -19.6836 2.00000 36 -19.6585 2.00000 37 -19.4226 2.00000 38 -19.3873 2.00000 39 -19.3846 2.00000 40 -19.3741 2.00000 41 -19.3387 2.00000 42 -19.3294 2.00000 43 -19.3216 2.00000 44 -19.3216 2.00000 45 -19.2978 2.00000 46 -19.2886 2.00000 47 -19.2444 2.00000 48 -19.2223 2.00000 49 -19.2054 2.00000 50 -19.1767 2.00000 51 -19.1337 2.00000 52 -19.1182 2.00000 53 -19.1132 2.00000 54 -19.0998 2.00000 55 -19.0554 2.00000 56 -19.0530 2.00000 57 -19.0513 2.00000 58 -19.0339 2.00000 59 -18.9971 2.00000 60 -18.9750 2.00000 61 -18.9391 2.00000 62 -18.9145 2.00000 63 -13.5458 2.00000 64 -13.5457 2.00000 65 -13.0063 2.00000 66 -13.0061 2.00000 67 -12.9552 2.00000 68 -12.9549 2.00000 69 -12.8664 2.00000 70 -12.8663 2.00000 71 -11.7734 2.00000 72 -11.7730 2.00000 73 -11.7689 2.00000 74 -11.7683 2.00000 75 -11.7452 2.00000 76 -11.7450 2.00000 77 -11.4576 2.00000 78 -11.4575 2.00000 79 -11.4295 2.00000 80 -11.4291 2.00000 81 -11.4177 2.00000 82 -11.4173 2.00000 83 -11.3959 2.00000 84 -11.3958 2.00000 85 -11.3652 2.00000 86 -11.3652 2.00000 87 -11.3363 2.00000 88 -11.3362 2.00000 89 -11.3099 2.00000 90 -11.3097 2.00000 91 -11.3081 2.00000 92 -11.3080 2.00000 93 -11.2953 2.00000 94 -11.2952 2.00000 95 -9.5707 2.00000 96 -9.3854 2.00000 97 -9.3656 2.00000 98 -9.3179 2.00000 99 -9.1966 2.00000 100 -9.1319 2.00000 101 -9.1043 2.00000 102 -8.9372 2.00000 103 -8.0842 2.00000 104 -8.0716 2.00000 105 -7.9973 2.00000 106 -7.8873 2.00000 107 -7.8760 2.00000 108 -7.8199 2.00000 109 -7.7863 2.00000 110 -7.7666 2.00000 111 -7.7489 2.00000 112 -7.7316 2.00000 113 -7.6754 2.00000 114 -7.6305 2.00000 115 -7.6143 2.00000 116 -7.5843 2.00000 117 -7.5678 2.00000 118 -7.5425 2.00000 119 -7.4985 2.00000 120 -7.4773 2.00000 121 -7.4482 2.00000 122 -7.3573 2.00000 123 -7.3361 2.00000 124 -7.2716 2.00000 125 -7.2332 2.00000 126 -7.1261 2.00000 127 -7.0535 2.00000 128 -7.0391 2.00000 129 -6.9080 2.00000 130 -6.8788 2.00000 131 -6.8486 2.00000 132 -6.8108 2.00000 133 -6.7315 2.00000 134 -6.7127 2.00000 135 -6.7023 2.00000 136 -6.6922 2.00000 137 -6.5347 2.00000 138 -6.5185 2.00000 139 -6.4868 2.00000 140 -6.4817 2.00000 141 -6.4470 2.00000 142 -6.3401 2.00000 143 -6.3199 2.00000 144 -6.3158 2.00000 145 -6.1226 2.00000 146 -6.1092 2.00000 147 -5.9141 2.00000 148 -5.8964 2.00000 149 -5.5093 2.00000 150 -5.4761 2.00000 151 -5.3366 2.00000 152 -5.3275 2.00000 153 -5.1226 2.00000 154 -5.1145 2.00000 155 -5.0702 2.00000 156 -5.0361 2.00000 157 -4.9129 2.00000 158 -4.8991 2.00000 159 -4.7074 2.00000 160 -4.6980 2.00000 161 -4.6844 2.00000 162 -4.6634 2.00000 163 -4.5904 2.00000 164 -4.5832 2.00000 165 -4.4807 2.00000 166 -4.4510 2.00000 167 -4.4171 2.00000 168 -4.3813 2.00000 169 -3.9445 2.00000 170 -3.9396 2.00000 171 -3.8691 2.00000 172 -3.7590 2.00000 173 -3.7512 2.00000 174 -3.7416 2.00000 175 -3.6429 2.00000 176 -3.6060 2.00000 177 -3.5436 2.00000 178 -3.5114 2.00000 179 -3.4949 2.00000 180 -3.4933 2.00000 181 -3.4803 2.00000 182 -3.3861 2.00000 183 -3.3809 2.00000 184 -3.3757 2.00000 185 -3.3467 2.00000 186 -3.3196 2.00000 187 -3.3175 2.00000 188 -3.2871 2.00000 189 -3.2638 2.00000 190 -3.2406 2.00000 191 -3.2263 2.00000 192 -3.2051 2.00000 193 -3.1738 2.00000 194 -3.1008 2.00000 195 -3.0957 2.00000 196 -3.0813 2.00000 197 -3.0324 2.00000 198 -3.0139 2.00000 199 -2.9611 2.00000 200 -2.9557 2.00000 201 -2.8987 2.00000 202 -2.8896 2.00000 203 -2.8260 2.00000 204 -2.8062 2.00000 205 -2.7868 2.00000 206 -2.7616 2.00000 207 -2.7287 2.00000 208 -2.7157 2.00000 209 -2.5691 2.00000 210 -2.5406 2.00000 211 -2.4544 2.00000 212 -2.4349 2.00000 213 -2.3958 2.00000 214 -2.3888 2.00000 215 -2.3750 2.00000 216 -2.3287 2.00000 217 -2.3187 2.00000 218 -2.1996 2.00000 219 -2.1920 2.00000 220 -2.1198 2.00000 221 -2.1146 2.00000 222 -2.0984 2.00000 223 -2.0605 2.00000 224 -1.9792 2.00000 225 -1.9739 2.00000 226 -1.9659 2.00000 227 -1.9636 2.00000 228 -1.9409 2.00000 229 -1.7006 2.00000 230 -1.6863 2.00000 231 -1.6806 2.00000 232 -1.6723 2.00000 233 -1.6607 2.00000 234 -1.6412 2.00000 235 -1.5957 2.00000 236 -1.5690 2.00000 237 -1.4940 2.00000 238 -1.4424 2.00000 239 -1.4341 2.00000 240 -1.3721 2.00000 241 -1.3558 2.00000 242 -1.3303 2.00000 243 -1.3191 2.00000 244 -1.3122 2.00000 245 -1.3093 2.00000 246 -1.2766 2.00000 247 -1.2666 2.00000 248 -1.2301 2.00000 249 -1.1943 2.00000 250 -1.1765 2.00000 251 -1.1710 2.00000 252 -1.1610 2.00000 253 -1.1447 2.00000 254 -1.1370 2.00000 255 -1.1256 2.00000 256 -1.0930 2.00000 257 -1.0901 2.00000 258 -1.0563 2.00000 259 -1.0498 2.00000 260 -1.0454 2.00000 261 -1.0207 2.00000 262 -1.0025 2.00000 263 -0.9963 2.00000 264 -0.9925 2.00000 265 -0.9907 2.00000 266 -0.9831 2.00000 267 -0.9804 2.00000 268 -0.9576 2.00000 269 -0.9109 2.00000 270 -0.9083 2.00000 271 -0.8865 2.00000 272 -0.8762 2.00000 273 -0.8372 2.00000 274 -0.8338 2.00000 275 -0.8001 2.00000 276 -0.7379 2.00000 277 -0.7258 2.00000 278 -0.6866 2.00000 279 -0.5292 2.00000 280 -0.5206 2.00000 281 5.1691 0.00000 282 5.4679 0.00000 283 5.5314 0.00000 284 5.6101 0.00000 285 6.1377 0.00000 286 6.1918 0.00000 287 6.3736 0.00000 288 6.5398 0.00000 289 6.5437 0.00000 290 6.6560 0.00000 291 6.8416 0.00000 292 6.8468 0.00000 293 6.9700 0.00000 294 7.0840 0.00000 295 7.1028 0.00000 296 7.1088 0.00000 297 7.1442 0.00000 298 7.2438 0.00000 299 7.2757 0.00000 300 7.2967 0.00000 301 7.3791 0.00000 302 7.4118 0.00000 303 7.4211 0.00000 304 7.5543 0.00000 305 7.5842 0.00000 306 7.5910 0.00000 307 7.6581 0.00000 308 7.6652 0.00000 309 7.6721 0.00000 310 7.7090 0.00000 311 7.7638 0.00000 312 7.8248 0.00000 313 7.8269 0.00000 314 7.8547 0.00000 315 7.9059 0.00000 316 7.9431 0.00000 317 7.9582 0.00000 318 7.9664 0.00000 319 8.0219 0.00000 320 8.0567 0.00000 321 8.1006 0.00000 322 8.1644 0.00000 323 8.1964 0.00000 324 8.2004 0.00000 325 8.2300 0.00000 326 8.2677 0.00000 327 8.2801 0.00000 328 8.2954 0.00000 329 8.3481 0.00000 330 8.3669 0.00000 331 8.3998 0.00000 332 8.4104 0.00000 333 8.4201 0.00000 334 8.5053 0.00000 335 8.5334 0.00000 336 8.5672 0.00000 337 8.5900 0.00000 338 8.6114 0.00000 339 8.6291 0.00000 340 8.6826 0.00000 341 8.6946 0.00000 342 8.7439 0.00000 343 8.7903 0.00000 344 8.8285 0.00000 345 8.8401 0.00000 346 8.8601 0.00000 347 8.9021 0.00000 348 8.9144 0.00000 349 8.9403 0.00000 350 8.9789 0.00000 351 8.9813 0.00000 352 9.0137 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2702 2.00000 2 -28.2702 2.00000 3 -27.9269 2.00000 4 -27.9268 2.00000 5 -27.8244 2.00000 6 -27.8243 2.00000 7 -27.8183 2.00000 8 -27.8183 2.00000 9 -23.5678 2.00000 10 -23.5620 2.00000 11 -23.5069 2.00000 12 -23.5007 2.00000 13 -23.2928 2.00000 14 -23.2854 2.00000 15 -23.2301 2.00000 16 -23.2273 2.00000 17 -20.0949 2.00000 18 -20.0694 2.00000 19 -20.0297 2.00000 20 -19.9783 2.00000 21 -19.9382 2.00000 22 -19.9347 2.00000 23 -19.9309 2.00000 24 -19.9265 2.00000 25 -19.8523 2.00000 26 -19.8439 2.00000 27 -19.8403 2.00000 28 -19.8388 2.00000 29 -19.7387 2.00000 30 -19.7358 2.00000 31 -19.7184 2.00000 32 -19.7082 2.00000 33 -19.6901 2.00000 34 -19.6887 2.00000 35 -19.6847 2.00000 36 -19.6574 2.00000 37 -19.4203 2.00000 38 -19.3874 2.00000 39 -19.3864 2.00000 40 -19.3750 2.00000 41 -19.3433 2.00000 42 -19.3250 2.00000 43 -19.3239 2.00000 44 -19.3196 2.00000 45 -19.2977 2.00000 46 -19.2879 2.00000 47 -19.2497 2.00000 48 -19.2144 2.00000 49 -19.2030 2.00000 50 -19.1794 2.00000 51 -19.1354 2.00000 52 -19.1185 2.00000 53 -19.1138 2.00000 54 -19.0992 2.00000 55 -19.0563 2.00000 56 -19.0520 2.00000 57 -19.0519 2.00000 58 -19.0332 2.00000 59 -18.9971 2.00000 60 -18.9749 2.00000 61 -18.9391 2.00000 62 -18.9147 2.00000 63 -13.5462 2.00000 64 -13.5453 2.00000 65 -13.0086 2.00000 66 -13.0037 2.00000 67 -12.9561 2.00000 68 -12.9539 2.00000 69 -12.8690 2.00000 70 -12.8638 2.00000 71 -11.7733 2.00000 72 -11.7732 2.00000 73 -11.7700 2.00000 74 -11.7673 2.00000 75 -11.7453 2.00000 76 -11.7450 2.00000 77 -11.4589 2.00000 78 -11.4560 2.00000 79 -11.4299 2.00000 80 -11.4271 2.00000 81 -11.4193 2.00000 82 -11.4181 2.00000 83 -11.3993 2.00000 84 -11.3915 2.00000 85 -11.3671 2.00000 86 -11.3640 2.00000 87 -11.3387 2.00000 88 -11.3339 2.00000 89 -11.3111 2.00000 90 -11.3092 2.00000 91 -11.3083 2.00000 92 -11.3070 2.00000 93 -11.2963 2.00000 94 -11.2941 2.00000 95 -9.5704 2.00000 96 -9.3847 2.00000 97 -9.3654 2.00000 98 -9.3093 2.00000 99 -9.2008 2.00000 100 -9.1354 2.00000 101 -9.1108 2.00000 102 -8.9323 2.00000 103 -8.0853 2.00000 104 -8.0705 2.00000 105 -8.0003 2.00000 106 -7.8959 2.00000 107 -7.8626 2.00000 108 -7.8076 2.00000 109 -7.7990 2.00000 110 -7.7882 2.00000 111 -7.7449 2.00000 112 -7.6979 2.00000 113 -7.6797 2.00000 114 -7.6542 2.00000 115 -7.6214 2.00000 116 -7.5934 2.00000 117 -7.5365 2.00000 118 -7.5208 2.00000 119 -7.5030 2.00000 120 -7.4777 2.00000 121 -7.4523 2.00000 122 -7.3793 2.00000 123 -7.3336 2.00000 124 -7.2836 2.00000 125 -7.2245 2.00000 126 -7.1190 2.00000 127 -7.0507 2.00000 128 -7.0277 2.00000 129 -6.9076 2.00000 130 -6.9017 2.00000 131 -6.8441 2.00000 132 -6.7756 2.00000 133 -6.7650 2.00000 134 -6.7612 2.00000 135 -6.6980 2.00000 136 -6.6619 2.00000 137 -6.5187 2.00000 138 -6.5079 2.00000 139 -6.4925 2.00000 140 -6.4842 2.00000 141 -6.4463 2.00000 142 -6.3409 2.00000 143 -6.3392 2.00000 144 -6.2993 2.00000 145 -6.1353 2.00000 146 -6.0935 2.00000 147 -5.9078 2.00000 148 -5.9076 2.00000 149 -5.5276 2.00000 150 -5.4203 2.00000 151 -5.3702 2.00000 152 -5.3245 2.00000 153 -5.1356 2.00000 154 -5.1066 2.00000 155 -5.0779 2.00000 156 -5.0275 2.00000 157 -4.9715 2.00000 158 -4.8340 2.00000 159 -4.7059 2.00000 160 -4.6929 2.00000 161 -4.6798 2.00000 162 -4.6740 2.00000 163 -4.6256 2.00000 164 -4.5652 2.00000 165 -4.4741 2.00000 166 -4.4583 2.00000 167 -4.4160 2.00000 168 -4.3857 2.00000 169 -3.9450 2.00000 170 -3.9314 2.00000 171 -3.8860 2.00000 172 -3.7783 2.00000 173 -3.7442 2.00000 174 -3.7136 2.00000 175 -3.6301 2.00000 176 -3.5911 2.00000 177 -3.5310 2.00000 178 -3.5255 2.00000 179 -3.5095 2.00000 180 -3.5071 2.00000 181 -3.4545 2.00000 182 -3.4207 2.00000 183 -3.3968 2.00000 184 -3.3556 2.00000 185 -3.3179 2.00000 186 -3.3155 2.00000 187 -3.3106 2.00000 188 -3.2817 2.00000 189 -3.2649 2.00000 190 -3.2423 2.00000 191 -3.2387 2.00000 192 -3.2011 2.00000 193 -3.1726 2.00000 194 -3.1133 2.00000 195 -3.1124 2.00000 196 -3.0969 2.00000 197 -3.0309 2.00000 198 -2.9921 2.00000 199 -2.9753 2.00000 200 -2.9421 2.00000 201 -2.8880 2.00000 202 -2.8832 2.00000 203 -2.8379 2.00000 204 -2.8132 2.00000 205 -2.7845 2.00000 206 -2.7411 2.00000 207 -2.7253 2.00000 208 -2.7104 2.00000 209 -2.6041 2.00000 210 -2.5231 2.00000 211 -2.4567 2.00000 212 -2.4240 2.00000 213 -2.4136 2.00000 214 -2.3848 2.00000 215 -2.3526 2.00000 216 -2.3431 2.00000 217 -2.3193 2.00000 218 -2.2055 2.00000 219 -2.1670 2.00000 220 -2.1352 2.00000 221 -2.1152 2.00000 222 -2.1129 2.00000 223 -2.0623 2.00000 224 -2.0004 2.00000 225 -1.9648 2.00000 226 -1.9602 2.00000 227 -1.9569 2.00000 228 -1.9561 2.00000 229 -1.6971 2.00000 230 -1.6889 2.00000 231 -1.6795 2.00000 232 -1.6703 2.00000 233 -1.6494 2.00000 234 -1.6421 2.00000 235 -1.5871 2.00000 236 -1.5673 2.00000 237 -1.4814 2.00000 238 -1.4471 2.00000 239 -1.4299 2.00000 240 -1.4044 2.00000 241 -1.3559 2.00000 242 -1.3404 2.00000 243 -1.3387 2.00000 244 -1.3260 2.00000 245 -1.3065 2.00000 246 -1.3058 2.00000 247 -1.2343 2.00000 248 -1.2297 2.00000 249 -1.1859 2.00000 250 -1.1760 2.00000 251 -1.1581 2.00000 252 -1.1570 2.00000 253 -1.1305 2.00000 254 -1.1215 2.00000 255 -1.1002 2.00000 256 -1.0776 2.00000 257 -1.0768 2.00000 258 -1.0736 2.00000 259 -1.0703 2.00000 260 -1.0500 2.00000 261 -1.0471 2.00000 262 -1.0203 2.00000 263 -1.0149 2.00000 264 -0.9893 2.00000 265 -0.9832 2.00000 266 -0.9717 2.00000 267 -0.9537 2.00000 268 -0.9412 2.00000 269 -0.9158 2.00000 270 -0.9119 2.00000 271 -0.8852 2.00000 272 -0.8798 2.00000 273 -0.8383 2.00000 274 -0.8351 2.00000 275 -0.8156 2.00000 276 -0.7476 2.00000 277 -0.7190 2.00000 278 -0.6907 2.00000 279 -0.5215 2.00000 280 -0.5194 2.00000 281 5.2613 0.00000 282 5.4737 0.00000 283 5.6933 0.00000 284 5.7319 0.00000 285 5.8022 0.00000 286 5.9295 0.00000 287 6.1511 0.00000 288 6.4299 0.00000 289 6.7473 0.00000 290 6.7656 0.00000 291 6.8921 0.00000 292 7.0059 0.00000 293 7.0257 0.00000 294 7.1009 0.00000 295 7.1257 0.00000 296 7.1358 0.00000 297 7.1606 0.00000 298 7.2182 0.00000 299 7.2509 0.00000 300 7.3482 0.00000 301 7.3834 0.00000 302 7.4805 0.00000 303 7.5244 0.00000 304 7.5360 0.00000 305 7.5600 0.00000 306 7.6122 0.00000 307 7.6425 0.00000 308 7.6654 0.00000 309 7.6755 0.00000 310 7.7758 0.00000 311 7.7886 0.00000 312 7.7935 0.00000 313 7.8016 0.00000 314 7.8748 0.00000 315 7.8882 0.00000 316 7.9151 0.00000 317 7.9693 0.00000 318 8.0019 0.00000 319 8.0067 0.00000 320 8.0294 0.00000 321 8.0574 0.00000 322 8.1007 0.00000 323 8.1259 0.00000 324 8.1639 0.00000 325 8.2157 0.00000 326 8.2191 0.00000 327 8.2397 0.00000 328 8.3006 0.00000 329 8.3405 0.00000 330 8.3692 0.00000 331 8.3976 0.00000 332 8.4301 0.00000 333 8.4600 0.00000 334 8.5110 0.00000 335 8.5316 0.00000 336 8.5429 0.00000 337 8.5871 0.00000 338 8.5933 0.00000 339 8.6440 0.00000 340 8.6516 0.00000 341 8.6931 0.00000 342 8.6949 0.00000 343 8.7215 0.00000 344 8.8187 0.00000 345 8.8251 0.00000 346 8.9134 0.00000 347 8.9318 0.00000 348 8.9394 0.00000 349 8.9893 0.00000 350 8.9979 0.00000 351 9.0318 0.00000 352 9.0461 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.707 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.117 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.553 -0.000 -0.000 -0.000 -0.001 -0.000 -16.804 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.803 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.025 0.000 0.010 0.025 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.063 0.016 0.000 -0.056 -0.003 0.000 0.000 -0.000 -0.002 0.001 0.000 0.000 3.202 0.000 0.000 -1.200 0.000 0.000 0.031 0.005 0.000 0.000 0.000 -0.010 0.063 0.000 3.047 -0.039 0.000 -1.074 0.039 0.000 0.000 0.028 -0.013 -0.005 -0.025 0.016 0.000 -0.039 3.191 0.000 0.039 -1.201 0.000 0.000 -0.018 -0.011 -0.007 0.000 0.000 -1.200 0.000 0.000 1.210 0.000 0.000 -0.024 -0.004 0.000 0.000 0.000 0.010 -0.056 0.000 -1.074 0.039 0.000 1.111 -0.041 0.000 0.000 -0.023 0.013 0.004 0.025 -0.003 0.000 0.039 -1.201 0.000 -0.041 1.222 0.000 0.000 0.014 0.010 0.008 0.000 0.000 0.031 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.004 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.028 -0.018 0.000 -0.023 0.014 0.000 0.000 0.006 0.001 -0.002 -0.000 -0.002 0.000 -0.013 -0.011 0.000 0.013 0.010 0.000 0.000 0.001 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.007 0.000 0.004 0.008 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908446 Edisp (eV): -12.29443 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.91693 1126.91693 1126.91693 Ewald -5171.18115 -8218.23925 -7109.81462 0.00001 -0.00013 381.55121 Hartree 6035.86429 3994.24751 4425.19381 0.00000 0.00000 269.47911 E(xc) -2508.53766 -2513.34696 -2509.43488 0.00003 0.00000 1.11579 Local -9120.77184 -4253.22151 -5567.41765 0.00025 0.00002 -635.72527 n-local -683.51460 -693.37483 -682.77918 0.00265 -0.00300 -2.41776 augment 156.95165 170.78194 155.38653 -0.00027 -0.00003 -0.22396 Kinetic 10178.08298 10401.50108 10175.66013 0.06570 -0.00034 -14.11804 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98184 -14.96340 -13.74462 0.00000 -0.00000 0.45066 ------------------------------------------------------------------------------------- Total -0.17124 0.30152 -0.03355 0.00000 0.00000 0.11174 in kB -0.17905 0.31527 -0.03508 0.00000 0.00000 0.11684 external pressure = 0.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.26 direct lattice vectors reciprocal lattice vectors 19.933692518 0.000000000 -0.245992178 0.050226931 -0.062389372 0.004911509 9.966846259 8.014185489 -0.122996089 0.000000000 0.124778744 0.000000000 -0.939050178 0.000000000 9.603078805 0.001286612 0.000000000 0.104259083 length of vectors 19.935210296 12.789852284 9.648882721 0.080245257 0.124778744 0.104267022 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.202E-05 0.546E+02 0.125E+03 -.101E-04 -.549E+02 0.563E+00 0.000E+00 0.297E+00 -.452E-02 0.354E-07 -.459E-03 0.126E+03 -.202E-05 -.546E+02 -.125E+03 0.101E-04 0.549E+02 -.563E+00 0.000E+00 -.297E+00 0.452E-02 -.353E-07 0.459E-03 -.142E+03 -.333E-05 0.646E+02 0.142E+03 0.194E-04 -.648E+02 0.498E+00 0.000E+00 0.102E+00 -.355E-03 -.464E-07 0.123E-02 0.142E+03 0.333E-05 -.646E+02 -.142E+03 -.194E-04 0.648E+02 -.498E+00 0.000E+00 -.102E+00 0.355E-03 0.464E-07 -.123E-02 -.354E+02 -.733E+02 -.636E+02 0.349E+02 0.728E+02 0.641E+02 0.521E+00 0.520E+00 -.384E+00 -.152E-02 0.694E-03 -.120E-02 0.354E+02 -.733E+02 0.636E+02 -.349E+02 0.728E+02 -.641E+02 -.521E+00 0.520E+00 0.384E+00 0.152E-02 0.694E-03 0.120E-02 0.354E+02 0.733E+02 0.636E+02 -.349E+02 -.728E+02 -.641E+02 -.521E+00 -.520E+00 0.384E+00 0.152E-02 -.694E-03 0.120E-02 -.354E+02 0.733E+02 -.636E+02 0.349E+02 -.728E+02 0.641E+02 0.521E+00 -.520E+00 -.384E+00 -.152E-02 -.694E-03 -.120E-02 -.746E-12 -.712E-14 -.221E-11 0.546E-13 -.480E-13 0.285E-12 0.414E-24 0.000E+00 0.000E+00 -.103E-11 0.784E-12 0.346E-12 0.700E-13 -.273E-13 0.112E-13 -.229E-11 0.396E-13 0.838E-12 -.155E-24 0.000E+00 0.000E+00 0.367E-13 0.279E-12 -.966E-12 -.873E-14 0.397E-15 -.789E-14 0.218E-13 -.189E-12 0.246E-12 0.207E-24 0.000E+00 0.000E+00 -.366E-12 -.650E-12 0.153E-11 0.905E-12 0.316E-11 0.228E-11 0.117E-12 0.151E-12 0.240E-12 0.310E-24 0.000E+00 -.165E-23 0.113E-11 -.136E-11 -.158E-12 -.286E+00 0.311E-01 0.778E+00 0.289E+00 0.132E+00 -.108E+01 -.597E-02 -.150E+00 0.295E+00 0.192E-03 0.238E-03 0.997E-04 0.286E+00 0.311E-01 -.778E+00 -.289E+00 0.132E+00 0.108E+01 0.597E-02 -.150E+00 -.295E+00 -.192E-03 0.238E-03 -.997E-04 0.286E+00 -.311E-01 -.778E+00 -.289E+00 -.132E+00 0.108E+01 0.597E-02 0.150E+00 -.295E+00 -.192E-03 -.238E-03 -.997E-04 -.286E+00 -.311E-01 0.778E+00 0.289E+00 -.132E+00 -.108E+01 -.597E-02 0.150E+00 0.295E+00 0.192E-03 -.238E-03 0.997E-04 -.526E+02 0.596E+01 -.752E+01 0.516E+02 -.790E+01 0.792E+01 0.966E+00 0.195E+01 -.432E+00 -.332E-02 0.131E-03 -.568E-03 0.526E+02 0.596E+01 0.752E+01 -.516E+02 -.790E+01 -.792E+01 -.966E+00 0.195E+01 0.432E+00 0.332E-02 0.131E-03 0.568E-03 0.526E+02 -.596E+01 0.752E+01 -.516E+02 0.790E+01 -.792E+01 -.966E+00 -.195E+01 0.432E+00 0.332E-02 -.131E-03 0.568E-03 -.526E+02 -.596E+01 -.752E+01 0.516E+02 0.790E+01 0.792E+01 0.966E+00 -.195E+01 -.432E+00 -.332E-02 -.131E-03 -.568E-03 0.544E+02 -.658E+01 0.116E+02 -.570E+02 0.823E+01 -.116E+02 0.255E+01 -.165E+01 0.247E-01 0.464E-02 0.507E-03 -.126E-02 -.544E+02 -.658E+01 -.116E+02 0.570E+02 0.823E+01 0.116E+02 -.255E+01 -.165E+01 -.247E-01 -.464E-02 0.507E-03 0.126E-02 -.544E+02 0.658E+01 -.116E+02 0.570E+02 -.823E+01 0.116E+02 -.255E+01 0.165E+01 -.247E-01 -.464E-02 -.507E-03 0.126E-02 0.544E+02 0.658E+01 0.116E+02 -.570E+02 -.823E+01 -.116E+02 0.255E+01 0.165E+01 0.247E-01 0.464E-02 -.507E-03 -.126E-02 0.714E+01 -.586E-06 -.535E+02 -.749E+01 0.107E-04 0.537E+02 0.334E+00 -.271E-19 -.240E+00 -.680E-03 -.382E-07 0.120E-03 -.714E+01 0.586E-06 0.535E+02 0.749E+01 -.107E-04 -.537E+02 -.334E+00 0.271E-19 0.240E+00 0.680E-03 0.382E-07 -.120E-03 0.356E+02 -.610E-06 0.709E+02 -.361E+02 0.743E-05 -.713E+02 0.562E+00 -.542E-19 0.451E+00 -.493E-04 -.226E-07 0.156E-02 -.356E+02 0.610E-06 -.709E+02 0.361E+02 -.743E-05 0.713E+02 -.562E+00 0.542E-19 -.451E+00 0.493E-04 0.226E-07 -.156E-02 0.209E+02 -.816E+02 0.315E+02 -.211E+02 0.818E+02 -.319E+02 0.249E+00 -.136E+00 0.417E+00 -.272E-02 -.653E-03 0.127E-02 -.209E+02 -.816E+02 -.315E+02 0.211E+02 0.818E+02 0.319E+02 -.249E+00 -.136E+00 -.417E+00 0.272E-02 -.653E-03 -.127E-02 -.209E+02 0.816E+02 -.315E+02 0.211E+02 -.818E+02 0.319E+02 -.249E+00 0.136E+00 -.417E+00 0.272E-02 0.653E-03 -.127E-02 0.209E+02 0.816E+02 0.315E+02 -.211E+02 -.818E+02 -.319E+02 0.249E+00 0.136E+00 0.417E+00 -.272E-02 0.653E-03 0.127E-02 0.217E+02 -.230E+03 0.102E+03 -.315E+02 0.266E+03 -.122E+03 0.985E+01 -.353E+02 0.204E+02 -.334E-02 0.229E-02 -.124E-02 -.217E+02 -.230E+03 -.102E+03 0.315E+02 0.266E+03 0.122E+03 -.985E+01 -.353E+02 -.204E+02 0.334E-02 0.229E-02 0.124E-02 -.217E+02 0.230E+03 -.102E+03 0.315E+02 -.266E+03 0.122E+03 -.985E+01 0.353E+02 -.204E+02 0.334E-02 -.229E-02 0.124E-02 0.217E+02 0.230E+03 0.102E+03 -.315E+02 -.266E+03 -.122E+03 0.985E+01 0.353E+02 0.204E+02 -.334E-02 -.229E-02 -.124E-02 0.117E+02 0.235E+03 0.111E+03 -.201E+02 -.271E+03 -.134E+03 0.846E+01 0.360E+02 0.224E+02 -.143E-02 0.265E-02 0.198E-02 -.117E+02 0.235E+03 -.111E+03 0.201E+02 -.271E+03 0.134E+03 -.846E+01 0.360E+02 -.224E+02 0.143E-02 0.265E-02 -.198E-02 -.117E+02 -.235E+03 -.111E+03 0.201E+02 0.271E+03 0.134E+03 -.846E+01 -.360E+02 -.224E+02 0.143E-02 -.265E-02 -.198E-02 0.117E+02 -.235E+03 0.111E+03 -.201E+02 0.271E+03 -.134E+03 0.846E+01 -.360E+02 0.224E+02 -.143E-02 -.265E-02 0.198E-02 0.370E+02 0.175E+02 -.233E+03 -.514E+02 -.197E+02 0.274E+03 0.144E+02 0.214E+01 -.409E+02 -.759E-03 0.566E-03 -.313E-02 -.370E+02 0.175E+02 0.233E+03 0.514E+02 -.197E+02 -.274E+03 -.144E+02 0.214E+01 0.409E+02 0.759E-03 0.566E-03 0.313E-02 -.370E+02 -.175E+02 0.233E+03 0.514E+02 0.197E+02 -.274E+03 -.144E+02 -.214E+01 0.409E+02 0.759E-03 -.566E-03 0.313E-02 0.370E+02 -.175E+02 -.233E+03 -.514E+02 0.197E+02 0.274E+03 0.144E+02 -.214E+01 -.409E+02 -.759E-03 -.566E-03 -.313E-02 -.113E+02 -.203E+03 0.981E+02 0.303E+01 0.237E+03 -.114E+03 0.835E+01 -.341E+02 0.163E+02 -.189E-02 -.112E-02 0.532E-03 0.113E+02 -.203E+03 -.981E+02 -.303E+01 0.237E+03 0.114E+03 -.835E+01 -.341E+02 -.163E+02 0.189E-02 -.112E-02 -.532E-03 0.113E+02 0.203E+03 -.981E+02 -.303E+01 -.237E+03 0.114E+03 -.835E+01 0.341E+02 -.163E+02 0.189E-02 0.112E-02 -.532E-03 -.113E+02 0.203E+03 0.981E+02 0.303E+01 -.237E+03 -.114E+03 0.835E+01 0.341E+02 0.163E+02 -.189E-02 0.112E-02 0.532E-03 0.491E+01 0.193E+03 0.103E+03 -.152E+02 -.225E+03 -.119E+03 0.104E+02 0.319E+02 0.158E+02 -.320E-02 -.271E-02 -.114E-02 -.491E+01 0.193E+03 -.103E+03 0.152E+02 -.225E+03 0.119E+03 -.104E+02 0.319E+02 -.158E+02 0.320E-02 -.271E-02 0.114E-02 -.491E+01 -.193E+03 -.103E+03 0.152E+02 0.225E+03 0.119E+03 -.104E+02 -.319E+02 -.158E+02 0.320E-02 0.271E-02 0.114E-02 0.491E+01 -.193E+03 0.103E+03 -.152E+02 0.225E+03 -.119E+03 0.104E+02 -.319E+02 0.158E+02 -.320E-02 0.271E-02 -.114E-02 0.231E+02 -.180E+02 -.224E+03 -.357E+02 0.199E+02 0.263E+03 0.127E+02 -.195E+01 -.389E+02 -.348E-02 0.160E-02 0.305E-02 -.231E+02 -.180E+02 0.224E+03 0.357E+02 0.199E+02 -.263E+03 -.127E+02 -.195E+01 0.389E+02 0.348E-02 0.160E-02 -.305E-02 -.231E+02 0.180E+02 0.224E+03 0.357E+02 -.199E+02 -.263E+03 -.127E+02 0.195E+01 0.389E+02 0.348E-02 -.160E-02 -.305E-02 0.231E+02 0.180E+02 -.224E+03 -.357E+02 -.199E+02 0.263E+03 0.127E+02 0.195E+01 -.389E+02 -.348E-02 -.160E-02 0.305E-02 -.246E+03 -.463E+02 -.146E+02 0.286E+03 0.527E+02 0.188E+02 -.403E+02 -.636E+01 -.420E+01 -.467E-02 0.372E-04 -.245E-03 0.246E+03 -.463E+02 0.146E+02 -.286E+03 0.527E+02 -.188E+02 0.403E+02 -.636E+01 0.420E+01 0.467E-02 0.371E-04 0.245E-03 0.246E+03 0.463E+02 0.146E+02 -.286E+03 -.527E+02 -.188E+02 0.403E+02 0.636E+01 0.420E+01 0.467E-02 -.372E-04 0.245E-03 -.246E+03 0.463E+02 -.146E+02 0.286E+03 -.527E+02 0.188E+02 -.403E+02 0.636E+01 -.420E+01 -.467E-02 -.371E-04 -.245E-03 -.281E+03 0.177E+02 -.177E+01 0.328E+03 -.197E+02 0.279E+01 -.470E+02 0.200E+01 -.104E+01 0.378E-02 0.547E-04 0.587E-04 0.281E+03 0.177E+02 0.177E+01 -.328E+03 -.197E+02 -.279E+01 0.470E+02 0.200E+01 0.104E+01 -.378E-02 0.548E-04 -.587E-04 0.281E+03 -.177E+02 0.177E+01 -.328E+03 0.197E+02 -.279E+01 0.470E+02 -.200E+01 0.104E+01 -.378E-02 -.547E-04 -.587E-04 -.281E+03 -.177E+02 -.177E+01 0.328E+03 0.197E+02 0.279E+01 -.470E+02 -.200E+01 -.104E+01 0.378E-02 -.548E-04 0.587E-04 -.124E+02 0.631E-05 -.124E+03 -.332E+01 0.224E-05 0.920E+02 0.157E+02 -.271E-19 0.316E+02 -.159E-02 -.600E-08 -.177E-02 0.124E+02 -.631E-05 0.124E+03 0.332E+01 -.224E-05 -.920E+02 -.157E+02 0.271E-19 -.316E+02 0.159E-02 0.601E-08 0.177E-02 -.769E+00 0.386E-05 -.108E+03 -.297E+01 -.439E-06 0.755E+02 0.374E+01 0.000E+00 0.330E+02 -.821E-03 0.179E-07 -.742E-03 0.769E+00 -.386E-05 0.108E+03 0.297E+01 0.439E-06 -.755E+02 -.374E+01 0.000E+00 -.330E+02 0.821E-03 -.179E-07 0.742E-03 0.279E+02 0.527E+02 -.239E+01 -.323E+02 -.208E+02 -.760E+01 0.444E+01 -.320E+02 0.100E+02 0.557E-03 0.141E-02 0.117E-02 -.279E+02 0.527E+02 0.239E+01 0.323E+02 -.208E+02 0.760E+01 -.444E+01 -.320E+02 -.100E+02 -.557E-03 0.141E-02 -.117E-02 -.279E+02 -.527E+02 0.239E+01 0.323E+02 0.208E+02 0.760E+01 -.444E+01 0.320E+02 -.100E+02 -.557E-03 -.141E-02 -.117E-02 0.279E+02 -.527E+02 -.239E+01 -.323E+02 0.208E+02 -.760E+01 0.444E+01 0.320E+02 0.100E+02 0.557E-03 -.141E-02 0.117E-02 0.197E+02 -.108E+03 0.155E+03 -.549E+02 0.101E+03 -.173E+03 0.352E+02 0.648E+01 0.182E+02 -.878E-03 0.845E-04 0.907E-03 -.197E+02 -.108E+03 -.155E+03 0.549E+02 0.101E+03 0.173E+03 -.352E+02 0.648E+01 -.182E+02 0.878E-03 0.845E-04 -.907E-03 -.197E+02 0.108E+03 -.155E+03 0.549E+02 -.101E+03 0.173E+03 -.352E+02 -.648E+01 -.182E+02 0.878E-03 -.845E-04 -.907E-03 0.197E+02 0.108E+03 0.155E+03 -.549E+02 -.101E+03 -.173E+03 0.352E+02 -.648E+01 0.182E+02 -.878E-03 -.845E-04 0.907E-03 0.207E+02 0.956E+02 0.126E+03 -.567E+02 -.817E+02 -.130E+03 0.360E+02 -.139E+02 0.455E+01 0.192E-03 0.187E-02 0.357E-03 -.207E+02 0.956E+02 -.126E+03 0.567E+02 -.817E+02 0.130E+03 -.360E+02 -.139E+02 -.455E+01 -.193E-03 0.187E-02 -.357E-03 -.207E+02 -.956E+02 -.126E+03 0.567E+02 0.817E+02 0.130E+03 -.360E+02 0.139E+02 -.455E+01 -.192E-03 -.187E-02 -.357E-03 0.207E+02 -.956E+02 0.126E+03 -.567E+02 0.817E+02 -.130E+03 0.360E+02 0.139E+02 0.455E+01 0.193E-03 -.187E-02 0.357E-03 -.176E+02 0.334E+02 -.277E+02 0.393E+02 -.115E+02 0.408E+02 -.217E+02 -.220E+02 -.131E+02 -.620E-03 0.894E-03 0.340E-04 0.176E+02 0.334E+02 0.277E+02 -.393E+02 -.115E+02 -.408E+02 0.217E+02 -.220E+02 0.131E+02 0.620E-03 0.894E-03 -.340E-04 0.176E+02 -.334E+02 0.277E+02 -.393E+02 0.115E+02 -.408E+02 0.217E+02 0.220E+02 0.131E+02 0.620E-03 -.894E-03 -.340E-04 -.176E+02 -.334E+02 -.277E+02 0.393E+02 0.115E+02 0.408E+02 -.217E+02 0.220E+02 -.131E+02 -.620E-03 -.894E-03 0.340E-04 0.345E+02 0.440E-05 -.537E+02 -.628E+02 -.103E-05 0.308E+02 0.283E+02 0.000E+00 0.230E+02 -.255E-02 0.319E-07 -.134E-02 -.345E+02 -.440E-05 0.537E+02 0.628E+02 0.103E-05 -.308E+02 -.283E+02 0.000E+00 -.230E+02 0.255E-02 -.319E-07 0.134E-02 -.745E+02 0.635E-06 -.332E+02 0.825E+02 0.113E-06 0.343E+02 -.792E+01 0.000E+00 -.106E+01 -.204E-03 -.703E-08 -.235E-03 0.745E+02 -.635E-06 0.332E+02 -.825E+02 -.113E-06 -.343E+02 0.792E+01 0.000E+00 0.106E+01 0.204E-03 0.703E-08 0.235E-03 0.271E+02 0.330E-06 -.961E+02 -.307E+02 0.435E-06 0.104E+03 0.360E+01 0.000E+00 -.768E+01 0.131E-04 -.633E-08 -.353E-03 -.271E+02 -.330E-06 0.961E+02 0.307E+02 -.435E-06 -.104E+03 -.360E+01 0.000E+00 0.768E+01 -.131E-04 0.633E-08 0.353E-03 -.530E+02 0.294E-06 -.394E+02 0.597E+02 0.456E-07 0.423E+02 -.674E+01 0.000E+00 -.290E+01 -.630E-03 0.181E-09 -.316E-03 0.530E+02 -.294E-06 0.394E+02 -.597E+02 -.456E-07 -.423E+02 0.674E+01 0.000E+00 0.290E+01 0.630E-03 -.181E-09 0.316E-03 0.488E+02 -.104E-06 -.892E+02 -.540E+02 0.148E-06 0.958E+02 0.527E+01 0.000E+00 -.661E+01 0.208E-03 -.854E-12 -.451E-03 -.488E+02 0.104E-06 0.892E+02 0.540E+02 -.148E-06 -.958E+02 -.527E+01 0.000E+00 0.661E+01 -.208E-03 0.174E-11 0.451E-03 -.350E+02 0.279E+02 -.494E+02 0.393E+02 -.298E+02 0.547E+02 -.432E+01 0.195E+01 -.523E+01 0.177E-03 0.153E-03 0.793E-04 0.350E+02 0.279E+02 0.494E+02 -.393E+02 -.298E+02 -.547E+02 0.432E+01 0.195E+01 0.523E+01 -.177E-03 0.153E-03 -.793E-04 0.350E+02 -.279E+02 0.494E+02 -.393E+02 0.298E+02 -.547E+02 0.432E+01 -.195E+01 0.523E+01 -.177E-03 -.153E-03 -.793E-04 -.350E+02 -.279E+02 -.494E+02 0.393E+02 0.298E+02 0.547E+02 -.432E+01 -.195E+01 -.523E+01 0.177E-03 -.153E-03 0.793E-04 0.423E+02 0.647E+02 0.197E+02 -.466E+02 -.708E+02 -.216E+02 0.425E+01 0.607E+01 0.193E+01 -.163E-03 0.222E-03 0.334E-04 -.423E+02 0.647E+02 -.197E+02 0.466E+02 -.708E+02 0.216E+02 -.425E+01 0.607E+01 -.193E+01 0.163E-03 0.222E-03 -.334E-04 -.423E+02 -.647E+02 -.197E+02 0.466E+02 0.708E+02 0.216E+02 -.425E+01 -.607E+01 -.193E+01 0.163E-03 -.222E-03 -.334E-04 0.423E+02 -.647E+02 0.197E+02 -.466E+02 0.708E+02 -.216E+02 0.425E+01 -.607E+01 0.193E+01 -.163E-03 -.222E-03 0.334E-04 -.628E+02 -.185E+02 0.469E+02 0.698E+02 0.182E+02 -.505E+02 -.697E+01 0.387E+00 0.361E+01 -.149E-03 -.559E-04 -.292E-04 0.628E+02 -.185E+02 -.469E+02 -.698E+02 0.182E+02 0.505E+02 0.697E+01 0.387E+00 -.361E+01 0.149E-03 -.559E-04 0.292E-04 0.628E+02 0.185E+02 -.469E+02 -.698E+02 -.182E+02 0.505E+02 0.697E+01 -.387E+00 -.361E+01 0.149E-03 0.559E-04 0.292E-04 -.628E+02 0.185E+02 0.469E+02 0.698E+02 -.182E+02 -.505E+02 -.697E+01 -.387E+00 0.361E+01 -.149E-03 0.559E-04 -.292E-04 -.193E+02 -.456E+02 -.242E+02 0.206E+02 0.491E+02 0.311E+02 -.130E+01 -.353E+01 -.690E+01 -.230E-03 0.151E-03 0.276E-03 0.193E+02 -.456E+02 0.242E+02 -.206E+02 0.491E+02 -.311E+02 0.130E+01 -.353E+01 0.690E+01 0.230E-03 0.151E-03 -.276E-03 0.193E+02 0.456E+02 0.242E+02 -.206E+02 -.491E+02 -.311E+02 0.130E+01 0.353E+01 0.690E+01 0.230E-03 -.151E-03 -.276E-03 -.193E+02 0.456E+02 -.242E+02 0.206E+02 -.491E+02 0.311E+02 -.130E+01 0.353E+01 -.690E+01 -.230E-03 -.151E-03 0.276E-03 -.534E+02 0.291E+02 0.656E+02 0.592E+02 -.300E+02 -.717E+02 -.571E+01 0.914E+00 0.607E+01 -.162E-03 0.460E-03 0.142E-03 0.534E+02 0.291E+02 -.656E+02 -.592E+02 -.300E+02 0.717E+02 0.571E+01 0.914E+00 -.607E+01 0.162E-03 0.460E-03 -.142E-03 0.534E+02 -.291E+02 -.656E+02 -.592E+02 0.300E+02 0.717E+02 0.571E+01 -.914E+00 -.607E+01 0.162E-03 -.460E-03 -.142E-03 -.534E+02 -.291E+02 0.656E+02 0.592E+02 0.300E+02 -.717E+02 -.571E+01 -.914E+00 0.607E+01 -.162E-03 -.460E-03 0.142E-03 -.281E+02 0.485E+02 -.230E+02 0.306E+02 -.524E+02 0.295E+02 -.240E+01 0.385E+01 -.647E+01 -.175E-03 0.242E-03 0.198E-03 0.281E+02 0.485E+02 0.230E+02 -.306E+02 -.524E+02 -.295E+02 0.240E+01 0.385E+01 0.647E+01 0.175E-03 0.242E-03 -.198E-03 0.281E+02 -.485E+02 0.230E+02 -.306E+02 0.524E+02 -.295E+02 0.240E+01 -.385E+01 0.647E+01 0.175E-03 -.242E-03 -.198E-03 -.281E+02 -.485E+02 -.230E+02 0.306E+02 0.524E+02 0.295E+02 -.240E+01 -.385E+01 -.647E+01 -.175E-03 -.242E-03 0.198E-03 -.267E+01 0.803E+02 -.231E+01 0.337E+01 -.880E+02 0.164E+01 -.721E+00 0.769E+01 0.658E+00 -.861E-04 0.269E-03 -.427E-04 0.267E+01 0.803E+02 0.231E+01 -.337E+01 -.880E+02 -.164E+01 0.721E+00 0.769E+01 -.658E+00 0.861E-04 0.269E-03 0.427E-04 0.267E+01 -.803E+02 0.231E+01 -.337E+01 0.880E+02 -.164E+01 0.721E+00 -.769E+01 -.658E+00 0.861E-04 -.269E-03 0.427E-04 -.267E+01 -.803E+02 -.231E+01 0.337E+01 0.880E+02 0.164E+01 -.721E+00 -.769E+01 0.658E+00 -.861E-04 -.269E-03 -.427E-04 0.467E+02 -.113E+02 0.216E+02 -.535E+02 0.131E+02 -.254E+02 0.679E+01 -.185E+01 0.380E+01 -.418E-03 0.215E-03 -.157E-04 -.467E+02 -.113E+02 -.216E+02 0.535E+02 0.131E+02 0.254E+02 -.679E+01 -.185E+01 -.380E+01 0.418E-03 0.215E-03 0.157E-04 -.467E+02 0.113E+02 -.216E+02 0.535E+02 -.131E+02 0.254E+02 -.679E+01 0.185E+01 -.380E+01 0.418E-03 -.215E-03 0.157E-04 0.467E+02 0.113E+02 0.216E+02 -.535E+02 -.131E+02 -.254E+02 0.679E+01 0.185E+01 0.380E+01 -.418E-03 -.215E-03 -.157E-04 -.596E+02 0.712E-06 0.150E+02 0.667E+02 -.125E-05 -.175E+02 -.710E+01 0.000E+00 0.244E+01 -.424E-03 0.539E-08 -.201E-04 0.596E+02 -.712E-06 -.150E+02 -.667E+02 0.125E-05 0.175E+02 0.710E+01 0.000E+00 -.244E+01 0.424E-03 -.539E-08 0.201E-04 0.133E+02 0.130E-07 -.803E+02 -.137E+02 -.962E-07 0.884E+02 0.415E+00 0.000E+00 -.815E+01 -.404E-03 0.722E-08 -.723E-04 -.133E+02 -.130E-07 0.803E+02 0.137E+02 0.962E-07 -.884E+02 -.415E+00 0.000E+00 0.815E+01 0.404E-03 -.722E-08 0.723E-04 ----------------------------------------------------------------------------------------------- 0.820E-10 0.106E-09 0.241E-09 -.352E-12 -.183E-12 0.568E-13 0.187E-13 0.300E-13 0.178E-13 -.681E-11 -.580E-10 -.323E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45613 -0.00000 3.87097 -0.001542 -0.000000 -0.001299 5.53851 -0.00000 5.48611 0.001542 -0.000000 0.001299 2.91316 -0.00000 8.86527 0.004175 -0.000000 0.008593 16.08148 -0.00000 0.49181 -0.004175 -0.000000 -0.008593 23.03734 4.92405 7.78452 0.003585 0.000734 -0.001970 15.89099 4.92405 1.32658 -0.003585 0.000734 0.001970 5.92415 3.09014 1.44957 -0.003585 -0.000734 0.001970 13.07050 3.09014 7.90752 0.003585 -0.000734 -0.001970 9.49732 -0.00000 4.67854 -0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51390 4.00709 4.74004 -0.000000 -0.000000 0.000000 14.48074 4.00709 4.61705 -0.000000 -0.000000 0.000000 19.73516 4.01313 2.13179 -0.001707 -0.004123 -0.002261 19.19318 4.01313 6.97931 0.001707 -0.004123 0.002261 9.22633 4.00105 7.10230 0.001707 0.004123 0.002261 9.76831 4.00105 2.25478 -0.001707 0.004123 -0.002261 21.36523 5.26600 4.69923 -0.003731 0.012386 -0.010964 17.56311 5.26600 4.41187 0.003731 0.012386 0.010964 7.59626 2.74818 4.53486 0.003731 -0.012386 0.010964 11.39838 2.74818 4.82222 -0.003731 -0.012386 -0.010964 17.06546 2.75407 9.27377 -0.004917 -0.002083 0.003785 21.86287 2.75407 -0.16267 0.004917 -0.002083 -0.003785 11.89603 5.26012 -0.03968 0.004917 0.002083 -0.003785 7.09861 5.26012 9.39677 -0.004917 0.002083 0.003785 3.93728 -0.00000 2.53453 -0.006872 -0.000000 0.003577 15.05736 -0.00000 6.82255 0.006872 -0.000000 -0.003577 2.22951 -0.00000 5.75083 0.009069 -0.000000 0.010544 16.76514 -0.00000 3.60626 -0.009069 -0.000000 -0.010544 23.47618 6.21874 0.99938 -0.004483 0.000010 -0.001077 15.45215 6.21874 8.11171 0.004483 0.000010 0.001077 5.48531 1.79544 8.23471 0.004483 -0.000010 0.001077 13.50934 1.79544 1.12238 -0.004483 -0.000010 -0.001077 20.46631 3.86425 8.56472 -0.004152 0.012059 -0.003378 18.46202 3.86425 0.54638 0.004152 0.012059 0.003378 8.49517 4.14994 0.66937 0.004152 -0.012059 0.003378 10.49947 4.14994 8.68771 -0.004152 -0.012059 -0.003378 20.96365 4.16334 3.79908 0.006346 -0.010094 0.008090 17.96468 4.16334 5.31201 -0.006346 -0.010094 -0.008090 7.99783 3.85085 5.43501 -0.006346 0.010094 -0.008090 10.99681 3.85085 3.92208 0.006346 0.010094 0.008090 20.77794 5.07440 6.04018 0.012135 0.002045 -0.003581 18.15040 5.07440 3.07091 -0.012135 0.002045 0.003581 8.18355 2.93979 3.19391 -0.012135 -0.002045 0.003581 10.81109 2.93979 6.16318 0.012135 -0.002045 -0.003581 20.92288 6.58173 4.11344 -0.011008 0.008683 0.007449 18.00546 6.58173 4.99765 0.011008 0.008683 -0.007449 8.03861 1.43246 5.12065 0.011008 -0.008683 -0.007449 10.95603 1.43246 4.23644 -0.011008 -0.008683 0.007449 20.39989 1.45324 8.86621 -0.007254 -0.016906 0.004083 18.52844 1.45324 0.24489 0.007254 -0.016906 -0.004083 8.56159 6.56095 0.36788 0.007254 0.016906 -0.004083 10.43305 6.56095 8.98920 -0.007254 0.016906 0.004083 21.32612 2.96088 1.21295 0.014639 -0.007510 -0.000989 17.60221 2.96088 7.89815 -0.014639 -0.007510 0.000989 7.63537 5.05331 8.02114 -0.014639 0.007510 0.000989 11.35927 5.05331 1.33595 0.014639 0.007510 -0.000989 22.85227 5.33828 4.80858 -0.009831 -0.010767 0.006463 16.07606 5.33828 4.30251 0.009831 -0.010767 -0.006463 6.10922 2.67591 4.42551 0.009831 0.010767 -0.006463 12.88542 2.67591 4.93158 -0.009831 0.010767 0.006463 3.39890 2.68830 0.10102 -0.009467 0.002316 0.014012 15.59574 2.68830 9.25606 0.009467 0.002316 -0.014012 25.56259 5.32588 9.13307 0.009467 -0.002316 -0.014012 13.36575 5.32588 -0.02197 -0.009467 -0.002316 0.014012 0.78635 -0.00000 1.92246 -0.005263 -0.000000 0.004750 18.20830 -0.00000 7.43462 0.005263 -0.000000 -0.004750 10.01727 -0.00000 6.64243 -0.012164 -0.000000 -0.011932 8.97737 -0.00000 2.71466 0.012164 -0.000000 0.011932 3.64766 2.72341 6.11065 0.003899 0.006553 0.004479 15.34699 2.72341 3.24644 -0.003899 0.006553 -0.004479 25.31383 5.29077 3.12344 -0.003899 -0.006553 -0.004479 13.61450 5.29077 5.98765 0.003899 -0.006553 0.004479 20.46811 5.83599 1.46728 -0.003574 -0.000813 0.002018 18.46022 5.83599 7.64382 0.003574 -0.000813 -0.002018 8.49337 2.17819 7.76681 0.003574 0.000813 -0.002018 10.50127 2.17819 1.59027 -0.003574 0.000813 0.002018 19.82628 2.16933 6.23700 -0.008032 0.011711 -0.008579 19.10206 2.16933 2.87409 0.008032 0.011711 0.008579 9.13521 5.84486 2.99709 0.008032 -0.011711 0.008579 9.85943 5.84486 6.36000 -0.008032 -0.011711 -0.008579 3.61612 3.00326 3.18787 -0.011575 -0.005967 -0.006154 15.37852 3.00326 6.16922 0.011575 -0.005967 0.006154 25.34537 5.01092 6.04622 0.011575 0.005967 0.006154 13.58297 5.01092 3.06487 -0.011575 0.005967 -0.006154 12.27370 -0.00000 7.94458 0.019365 -0.000000 0.005533 6.72094 -0.00000 1.41251 -0.019365 -0.000000 -0.005533 1.75943 -0.00000 2.06820 -0.005439 -0.000000 0.010589 17.23521 -0.00000 7.28889 0.005439 -0.000000 -0.010589 0.38514 -0.00000 2.80737 -0.025633 -0.000000 -0.001199 18.60951 -0.00000 6.54972 0.025633 -0.000000 0.001199 10.92967 -0.00000 7.05139 0.002657 -0.000000 -0.007146 8.06497 -0.00000 2.30570 -0.002657 -0.000000 0.007146 9.41548 -0.00000 7.40500 -0.000323 -0.000000 0.007494 9.57916 -0.00000 1.95209 0.000323 -0.000000 -0.007494 4.25807 2.42264 6.85133 -0.001007 0.004488 0.002624 14.73657 2.42264 2.50576 0.001007 0.004488 -0.002624 24.70342 5.59155 2.38276 0.001007 -0.004488 -0.002624 14.22492 5.59155 6.72834 -0.001007 -0.004488 0.002624 3.11079 1.92481 5.87019 0.003551 0.002609 0.010131 15.88385 1.92481 3.48689 -0.003551 0.002609 -0.010131 25.85070 6.08938 3.36390 -0.003551 -0.002609 -0.010131 13.07764 6.08938 5.74720 0.003551 -0.002609 0.010131 21.35614 5.79009 1.03490 -0.002857 0.004972 0.011012 17.57220 5.79009 8.07620 0.002857 0.004972 -0.011012 7.60535 2.22409 8.19919 0.002857 -0.004972 -0.011012 11.38929 2.22409 1.15789 -0.002857 -0.004972 0.011012 20.65411 6.27650 2.33252 0.002378 -0.003025 -0.005272 18.27422 6.27650 6.77858 -0.002378 -0.003025 0.005272 8.30737 1.73768 6.90157 -0.002378 0.003025 0.005272 10.68727 1.73768 2.45551 0.002378 0.003025 -0.005272 20.50645 2.05995 5.54743 0.011425 0.014473 -0.008970 18.42188 2.05995 3.56366 -0.011425 0.014473 0.008970 8.45504 5.95423 3.68666 -0.011425 -0.014473 0.008970 10.53961 5.95423 5.67043 0.011425 -0.014473 -0.008970 20.14965 1.68465 7.03510 0.023583 0.002999 0.001518 18.77868 1.68465 2.07600 -0.023583 0.002999 -0.001518 8.81184 6.32953 2.19899 -0.023583 -0.002999 -0.001518 10.18281 6.32953 7.15809 0.023583 -0.002999 0.001518 3.69940 2.02161 3.09822 0.003729 -0.000083 0.003162 15.29524 2.02161 6.25886 -0.003729 -0.000083 -0.003162 25.26209 5.99258 6.13587 -0.003729 0.000083 -0.003162 13.66624 5.99258 2.97523 0.003729 0.000083 0.003162 22.70967 3.21833 2.47114 0.004218 -0.001859 0.005896 16.21866 3.21833 6.63995 -0.004218 -0.001859 -0.005896 6.25182 4.79586 6.76295 -0.004218 0.001859 -0.005896 12.74282 4.79586 2.59414 0.004218 0.001859 0.005896 13.22137 -0.00000 7.65062 0.002410 -0.000000 -0.016659 5.77327 -0.00000 1.70647 -0.002410 -0.000000 0.016659 12.25019 -0.00000 8.92503 -0.000561 -0.000000 -0.000130 6.74445 -0.00000 0.43206 0.000561 -0.000000 0.000130 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8304134139 eV energy without entropy= -689.8304134139 energy(sigma->0) = -689.83041341 d Force = 0.5135586E-03[ 0.259E-03, 0.768E-03] d Energy = 0.5409802E-03-0.274E-04 d Force = 0.7412522E-01[ 0.731E-01, 0.751E-01] d Ewald = 0.3358336E-02 0.708E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000541 1 .order -0.000533 -0.000787 -0.000280 (g-gl).g = 0.209E-02 g.g = 0.222E-02 gl.gl = 0.225E-02 g(Force) = 0.217E-02 g(Stress)= 0.530E-04 ortho = 0.719E-04 gamma = 0.92807 trial = 0.34341 opt step = 0.53286 (harmonic = 0.53286) maximal distance =0.00145462 next E = -689.830483 (d E = -0.00061) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.3015169E-03 (-0.1955565E-02) number of electron 560.0000005 magnetization augmentation part 35.0877822 magnetization free energy = -0.677535685523E+03 energy without entropy= -0.677535685523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4102539E-04 (-0.5401538E-04) number of electron 560.0000005 magnetization augmentation part 35.0880912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0717 1.0717 free energy = -0.677535726548E+03 energy without entropy= -0.677535726548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.6618269E-05 (-0.1377321E-05) number of electron 560.0000005 magnetization augmentation part 35.0880912 magnetization free energy = -0.677535719930E+03 energy without entropy= -0.677535719930E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5537 2 -35.5537 3 -35.1934 4 -35.1934 5 -35.0961 6 -35.0961 7 -35.0961 8 -35.0961 9 -39.1490 10 -39.2329 11 -39.0859 12 -39.0859 13 -39.0826 14 -39.0826 15 -39.0826 16 -39.0826 17 -95.1501 18 -95.1501 19 -95.1501 20 -95.1501 21 -94.8899 22 -94.8899 23 -94.8899 24 -94.8899 25 -93.8964 26 -93.8964 27 -93.3931 28 -93.3931 29 -93.2578 30 -93.2578 31 -93.2578 32 -93.2578 33 -74.4527 34 -74.4527 35 -74.4527 36 -74.4527 37 -74.6424 38 -74.6424 39 -74.6424 40 -74.6424 41 -74.6429 42 -74.6429 43 -74.6429 44 -74.6429 45 -74.8240 46 -74.8240 47 -74.8240 48 -74.8240 49 -74.6411 50 -74.6411 51 -74.6411 52 -74.6411 53 -74.5441 54 -74.5441 55 -74.5441 56 -74.5441 57 -74.7220 58 -74.7220 59 -74.7220 60 -74.7220 61 -74.2104 62 -74.2104 63 -74.2104 64 -74.2104 65 -75.2318 66 -75.2318 67 -74.8924 68 -74.8924 69 -75.1301 70 -75.1301 71 -75.1301 72 -75.1301 73 -74.8931 74 -74.8931 75 -74.8931 76 -74.8931 77 -75.3039 78 -75.3038 79 -75.3039 80 -75.3038 81 -75.1728 82 -75.1728 83 -75.1728 84 -75.1728 85 -75.0813 86 -75.0813 87 -38.7469 88 -38.7469 89 -39.1252 90 -39.1252 91 -38.0358 92 -38.0358 93 -38.9768 94 -38.9768 95 -38.2816 96 -38.2816 97 -38.2816 98 -38.2816 99 -38.6010 100 -38.6010 101 -38.6010 102 -38.6010 103 -38.2959 104 -38.2959 105 -38.2959 106 -38.2959 107 -38.5256 108 -38.5256 109 -38.5256 110 -38.5256 111 -39.0677 112 -39.0677 113 -39.0677 114 -39.0677 115 -38.7447 116 -38.7447 117 -38.7447 118 -38.7447 119 -38.6612 120 -38.6612 121 -38.6612 122 -38.6612 123 -38.5205 124 -38.5205 125 -38.5205 126 -38.5205 127 -38.5900 128 -38.5900 129 -38.7491 130 -38.7491 E-fermi : -0.2740 XC(G=0): -8.5166 alpha+bet : -7.6889 Fermi energy: -0.2739627508 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2694 2.00000 2 -28.2694 2.00000 3 -27.9259 2.00000 4 -27.9258 2.00000 5 -27.8240 2.00000 6 -27.8239 2.00000 7 -27.8179 2.00000 8 -27.8178 2.00000 9 -23.5715 2.00000 10 -23.5628 2.00000 11 -23.5074 2.00000 12 -23.5044 2.00000 13 -23.2898 2.00000 14 -23.2840 2.00000 15 -23.2287 2.00000 16 -23.2242 2.00000 17 -20.0932 2.00000 18 -20.0715 2.00000 19 -20.0137 2.00000 20 -19.9990 2.00000 21 -19.9514 2.00000 22 -19.9273 2.00000 23 -19.9269 2.00000 24 -19.9268 2.00000 25 -19.8580 2.00000 26 -19.8453 2.00000 27 -19.8388 2.00000 28 -19.8358 2.00000 29 -19.7380 2.00000 30 -19.7347 2.00000 31 -19.7080 2.00000 32 -19.7034 2.00000 33 -19.6959 2.00000 34 -19.6846 2.00000 35 -19.6767 2.00000 36 -19.6710 2.00000 37 -19.4317 2.00000 38 -19.3868 2.00000 39 -19.3848 2.00000 40 -19.3746 2.00000 41 -19.3363 2.00000 42 -19.3355 2.00000 43 -19.3239 2.00000 44 -19.3195 2.00000 45 -19.3011 2.00000 46 -19.2963 2.00000 47 -19.2383 2.00000 48 -19.2285 2.00000 49 -19.2103 2.00000 50 -19.1667 2.00000 51 -19.1375 2.00000 52 -19.1173 2.00000 53 -19.1136 2.00000 54 -19.1000 2.00000 55 -19.0552 2.00000 56 -19.0525 2.00000 57 -19.0514 2.00000 58 -19.0342 2.00000 59 -18.9917 2.00000 60 -18.9705 2.00000 61 -18.9332 2.00000 62 -18.9092 2.00000 63 -13.5438 2.00000 64 -13.5424 2.00000 65 -13.0076 2.00000 66 -13.0014 2.00000 67 -12.9622 2.00000 68 -12.9591 2.00000 69 -12.8684 2.00000 70 -12.8651 2.00000 71 -11.7718 2.00000 72 -11.7717 2.00000 73 -11.7684 2.00000 74 -11.7667 2.00000 75 -11.7425 2.00000 76 -11.7423 2.00000 77 -11.4580 2.00000 78 -11.4547 2.00000 79 -11.4287 2.00000 80 -11.4250 2.00000 81 -11.4180 2.00000 82 -11.4176 2.00000 83 -11.3968 2.00000 84 -11.3910 2.00000 85 -11.3670 2.00000 86 -11.3628 2.00000 87 -11.3377 2.00000 88 -11.3340 2.00000 89 -11.3113 2.00000 90 -11.3082 2.00000 91 -11.3071 2.00000 92 -11.3071 2.00000 93 -11.2957 2.00000 94 -11.2943 2.00000 95 -9.6189 2.00000 96 -9.4525 2.00000 97 -9.4142 2.00000 98 -9.2838 2.00000 99 -9.2472 2.00000 100 -9.0455 2.00000 101 -9.0349 2.00000 102 -8.8824 2.00000 103 -8.1302 2.00000 104 -8.0120 2.00000 105 -7.9077 2.00000 106 -7.8849 2.00000 107 -7.8672 2.00000 108 -7.8525 2.00000 109 -7.7948 2.00000 110 -7.7940 2.00000 111 -7.7525 2.00000 112 -7.6817 2.00000 113 -7.6665 2.00000 114 -7.6562 2.00000 115 -7.6211 2.00000 116 -7.5907 2.00000 117 -7.5792 2.00000 118 -7.5520 2.00000 119 -7.5095 2.00000 120 -7.5047 2.00000 121 -7.4392 2.00000 122 -7.3606 2.00000 123 -7.3506 2.00000 124 -7.2344 2.00000 125 -7.1581 2.00000 126 -7.1549 2.00000 127 -7.1242 2.00000 128 -7.0560 2.00000 129 -6.9448 2.00000 130 -6.9059 2.00000 131 -6.8085 2.00000 132 -6.7998 2.00000 133 -6.7578 2.00000 134 -6.7491 2.00000 135 -6.7017 2.00000 136 -6.6569 2.00000 137 -6.5707 2.00000 138 -6.5446 2.00000 139 -6.5343 2.00000 140 -6.4242 2.00000 141 -6.4126 2.00000 142 -6.4008 2.00000 143 -6.2741 2.00000 144 -6.2668 2.00000 145 -6.1214 2.00000 146 -6.1179 2.00000 147 -5.9288 2.00000 148 -5.8894 2.00000 149 -5.5264 2.00000 150 -5.4896 2.00000 151 -5.3511 2.00000 152 -5.3293 2.00000 153 -5.1245 2.00000 154 -5.0917 2.00000 155 -5.0732 2.00000 156 -5.0150 2.00000 157 -5.0000 2.00000 158 -4.8425 2.00000 159 -4.7412 2.00000 160 -4.7170 2.00000 161 -4.7037 2.00000 162 -4.6068 2.00000 163 -4.5869 2.00000 164 -4.5442 2.00000 165 -4.5039 2.00000 166 -4.4781 2.00000 167 -4.3230 2.00000 168 -4.3073 2.00000 169 -3.9554 2.00000 170 -3.8745 2.00000 171 -3.8455 2.00000 172 -3.8007 2.00000 173 -3.7783 2.00000 174 -3.7561 2.00000 175 -3.6732 2.00000 176 -3.6429 2.00000 177 -3.6321 2.00000 178 -3.6091 2.00000 179 -3.5649 2.00000 180 -3.5183 2.00000 181 -3.4336 2.00000 182 -3.4329 2.00000 183 -3.4303 2.00000 184 -3.3989 2.00000 185 -3.3578 2.00000 186 -3.3440 2.00000 187 -3.3139 2.00000 188 -3.2908 2.00000 189 -3.2870 2.00000 190 -3.2621 2.00000 191 -3.1975 2.00000 192 -3.1587 2.00000 193 -3.1352 2.00000 194 -3.1114 2.00000 195 -3.0830 2.00000 196 -3.0081 2.00000 197 -3.0045 2.00000 198 -2.9858 2.00000 199 -2.9727 2.00000 200 -2.9195 2.00000 201 -2.9049 2.00000 202 -2.8257 2.00000 203 -2.7783 2.00000 204 -2.7644 2.00000 205 -2.7562 2.00000 206 -2.7292 2.00000 207 -2.7066 2.00000 208 -2.6889 2.00000 209 -2.5771 2.00000 210 -2.5618 2.00000 211 -2.4615 2.00000 212 -2.4331 2.00000 213 -2.4215 2.00000 214 -2.4181 2.00000 215 -2.3465 2.00000 216 -2.3226 2.00000 217 -2.3135 2.00000 218 -2.2683 2.00000 219 -2.2340 2.00000 220 -2.1774 2.00000 221 -2.1103 2.00000 222 -2.1030 2.00000 223 -2.0900 2.00000 224 -1.9731 2.00000 225 -1.9677 2.00000 226 -1.9550 2.00000 227 -1.9414 2.00000 228 -1.9257 2.00000 229 -1.7176 2.00000 230 -1.7141 2.00000 231 -1.7063 2.00000 232 -1.6876 2.00000 233 -1.6532 2.00000 234 -1.6507 2.00000 235 -1.5775 2.00000 236 -1.5485 2.00000 237 -1.4577 2.00000 238 -1.4419 2.00000 239 -1.4361 2.00000 240 -1.3718 2.00000 241 -1.3430 2.00000 242 -1.3378 2.00000 243 -1.3297 2.00000 244 -1.3259 2.00000 245 -1.3105 2.00000 246 -1.2610 2.00000 247 -1.2511 2.00000 248 -1.2367 2.00000 249 -1.2300 2.00000 250 -1.1928 2.00000 251 -1.1681 2.00000 252 -1.1487 2.00000 253 -1.1371 2.00000 254 -1.1109 2.00000 255 -1.1037 2.00000 256 -1.0957 2.00000 257 -1.0731 2.00000 258 -1.0722 2.00000 259 -1.0617 2.00000 260 -1.0519 2.00000 261 -1.0250 2.00000 262 -1.0156 2.00000 263 -1.0097 2.00000 264 -1.0032 2.00000 265 -1.0025 2.00000 266 -0.9914 2.00000 267 -0.9384 2.00000 268 -0.9232 2.00000 269 -0.9033 2.00000 270 -0.8888 2.00000 271 -0.8459 2.00000 272 -0.8420 2.00000 273 -0.8383 2.00000 274 -0.8256 2.00000 275 -0.7498 2.00000 276 -0.7417 2.00000 277 -0.7278 2.00000 278 -0.7172 2.00000 279 -0.5237 2.00000 280 -0.5143 2.00000 281 4.4288 0.00000 282 5.5647 0.00000 283 5.7384 0.00000 284 6.0742 0.00000 285 6.1769 0.00000 286 6.3265 0.00000 287 6.3965 0.00000 288 6.4389 0.00000 289 6.5834 0.00000 290 6.6873 0.00000 291 6.7816 0.00000 292 6.8812 0.00000 293 6.9431 0.00000 294 6.9771 0.00000 295 7.1130 0.00000 296 7.1165 0.00000 297 7.1228 0.00000 298 7.2193 0.00000 299 7.3206 0.00000 300 7.4220 0.00000 301 7.4535 0.00000 302 7.4876 0.00000 303 7.5337 0.00000 304 7.5512 0.00000 305 7.5518 0.00000 306 7.5662 0.00000 307 7.5837 0.00000 308 7.6967 0.00000 309 7.7047 0.00000 310 7.7488 0.00000 311 7.7859 0.00000 312 7.7934 0.00000 313 7.8316 0.00000 314 7.9117 0.00000 315 7.9206 0.00000 316 7.9270 0.00000 317 7.9553 0.00000 318 7.9610 0.00000 319 7.9883 0.00000 320 8.0159 0.00000 321 8.0456 0.00000 322 8.0562 0.00000 323 8.1083 0.00000 324 8.1702 0.00000 325 8.2278 0.00000 326 8.2328 0.00000 327 8.2364 0.00000 328 8.2844 0.00000 329 8.3408 0.00000 330 8.3733 0.00000 331 8.4180 0.00000 332 8.4562 0.00000 333 8.4717 0.00000 334 8.4875 0.00000 335 8.4905 0.00000 336 8.5214 0.00000 337 8.5595 0.00000 338 8.5747 0.00000 339 8.6592 0.00000 340 8.6785 0.00000 341 8.6922 0.00000 342 8.7153 0.00000 343 8.7312 0.00000 344 8.7510 0.00000 345 8.7671 0.00000 346 8.8259 0.00000 347 8.8466 0.00000 348 8.8850 0.00000 349 8.9067 0.00000 350 8.9888 0.00000 351 9.0093 0.00000 352 9.0284 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2694 2.00000 2 -28.2694 2.00000 3 -27.9259 2.00000 4 -27.9259 2.00000 5 -27.8240 2.00000 6 -27.8240 2.00000 7 -27.8179 2.00000 8 -27.8179 2.00000 9 -23.5708 2.00000 10 -23.5635 2.00000 11 -23.5082 2.00000 12 -23.5036 2.00000 13 -23.2902 2.00000 14 -23.2836 2.00000 15 -23.2283 2.00000 16 -23.2246 2.00000 17 -20.0931 2.00000 18 -20.0710 2.00000 19 -20.0140 2.00000 20 -20.0004 2.00000 21 -19.9475 2.00000 22 -19.9315 2.00000 23 -19.9270 2.00000 24 -19.9243 2.00000 25 -19.8592 2.00000 26 -19.8457 2.00000 27 -19.8376 2.00000 28 -19.8370 2.00000 29 -19.7365 2.00000 30 -19.7360 2.00000 31 -19.7117 2.00000 32 -19.7005 2.00000 33 -19.6925 2.00000 34 -19.6846 2.00000 35 -19.6807 2.00000 36 -19.6693 2.00000 37 -19.4295 2.00000 38 -19.3876 2.00000 39 -19.3862 2.00000 40 -19.3759 2.00000 41 -19.3405 2.00000 42 -19.3314 2.00000 43 -19.3224 2.00000 44 -19.3215 2.00000 45 -19.3012 2.00000 46 -19.2938 2.00000 47 -19.2449 2.00000 48 -19.2255 2.00000 49 -19.2023 2.00000 50 -19.1726 2.00000 51 -19.1360 2.00000 52 -19.1174 2.00000 53 -19.1131 2.00000 54 -19.1012 2.00000 55 -19.0550 2.00000 56 -19.0527 2.00000 57 -19.0519 2.00000 58 -19.0335 2.00000 59 -18.9916 2.00000 60 -18.9703 2.00000 61 -18.9332 2.00000 62 -18.9093 2.00000 63 -13.5431 2.00000 64 -13.5431 2.00000 65 -13.0048 2.00000 66 -13.0043 2.00000 67 -12.9608 2.00000 68 -12.9604 2.00000 69 -12.8668 2.00000 70 -12.8665 2.00000 71 -11.7720 2.00000 72 -11.7716 2.00000 73 -11.7678 2.00000 74 -11.7672 2.00000 75 -11.7424 2.00000 76 -11.7424 2.00000 77 -11.4565 2.00000 78 -11.4564 2.00000 79 -11.4281 2.00000 80 -11.4278 2.00000 81 -11.4167 2.00000 82 -11.4163 2.00000 83 -11.3944 2.00000 84 -11.3943 2.00000 85 -11.3647 2.00000 86 -11.3647 2.00000 87 -11.3358 2.00000 88 -11.3358 2.00000 89 -11.3102 2.00000 90 -11.3098 2.00000 91 -11.3072 2.00000 92 -11.3070 2.00000 93 -11.2950 2.00000 94 -11.2950 2.00000 95 -9.6053 2.00000 96 -9.4895 2.00000 97 -9.3975 2.00000 98 -9.2867 2.00000 99 -9.2135 2.00000 100 -9.0998 2.00000 101 -8.9986 2.00000 102 -8.8906 2.00000 103 -8.1222 2.00000 104 -8.0133 2.00000 105 -7.9508 2.00000 106 -7.8689 2.00000 107 -7.8511 2.00000 108 -7.8448 2.00000 109 -7.7954 2.00000 110 -7.7951 2.00000 111 -7.7323 2.00000 112 -7.7274 2.00000 113 -7.6323 2.00000 114 -7.6264 2.00000 115 -7.6220 2.00000 116 -7.6070 2.00000 117 -7.5747 2.00000 118 -7.5675 2.00000 119 -7.5116 2.00000 120 -7.5028 2.00000 121 -7.4272 2.00000 122 -7.3763 2.00000 123 -7.3071 2.00000 124 -7.2474 2.00000 125 -7.2007 2.00000 126 -7.1526 2.00000 127 -7.1278 2.00000 128 -7.1153 2.00000 129 -6.8896 2.00000 130 -6.8752 2.00000 131 -6.8412 2.00000 132 -6.8002 2.00000 133 -6.7503 2.00000 134 -6.7066 2.00000 135 -6.7042 2.00000 136 -6.6557 2.00000 137 -6.6038 2.00000 138 -6.5685 2.00000 139 -6.5136 2.00000 140 -6.4284 2.00000 141 -6.4097 2.00000 142 -6.4025 2.00000 143 -6.2705 2.00000 144 -6.2682 2.00000 145 -6.1278 2.00000 146 -6.1095 2.00000 147 -5.9208 2.00000 148 -5.8979 2.00000 149 -5.5141 2.00000 150 -5.4982 2.00000 151 -5.3697 2.00000 152 -5.3257 2.00000 153 -5.1116 2.00000 154 -5.0925 2.00000 155 -5.0726 2.00000 156 -5.0329 2.00000 157 -4.9267 2.00000 158 -4.8985 2.00000 159 -4.7404 2.00000 160 -4.7384 2.00000 161 -4.6396 2.00000 162 -4.6173 2.00000 163 -4.5841 2.00000 164 -4.5653 2.00000 165 -4.5037 2.00000 166 -4.4938 2.00000 167 -4.3301 2.00000 168 -4.3043 2.00000 169 -3.9656 2.00000 170 -3.8892 2.00000 171 -3.8251 2.00000 172 -3.7994 2.00000 173 -3.7756 2.00000 174 -3.7454 2.00000 175 -3.6944 2.00000 176 -3.6758 2.00000 177 -3.6054 2.00000 178 -3.5979 2.00000 179 -3.5667 2.00000 180 -3.5418 2.00000 181 -3.4389 2.00000 182 -3.4310 2.00000 183 -3.4068 2.00000 184 -3.3882 2.00000 185 -3.3422 2.00000 186 -3.3415 2.00000 187 -3.3216 2.00000 188 -3.3125 2.00000 189 -3.2731 2.00000 190 -3.2613 2.00000 191 -3.2089 2.00000 192 -3.1322 2.00000 193 -3.1296 2.00000 194 -3.0987 2.00000 195 -3.0772 2.00000 196 -3.0517 2.00000 197 -3.0415 2.00000 198 -3.0032 2.00000 199 -2.9506 2.00000 200 -2.8986 2.00000 201 -2.8635 2.00000 202 -2.8508 2.00000 203 -2.7640 2.00000 204 -2.7633 2.00000 205 -2.7431 2.00000 206 -2.7345 2.00000 207 -2.7077 2.00000 208 -2.6930 2.00000 209 -2.5867 2.00000 210 -2.5548 2.00000 211 -2.4551 2.00000 212 -2.4519 2.00000 213 -2.4017 2.00000 214 -2.3957 2.00000 215 -2.3570 2.00000 216 -2.3234 2.00000 217 -2.3157 2.00000 218 -2.2964 2.00000 219 -2.2518 2.00000 220 -2.1490 2.00000 221 -2.1241 2.00000 222 -2.0943 2.00000 223 -2.0793 2.00000 224 -1.9772 2.00000 225 -1.9737 2.00000 226 -1.9533 2.00000 227 -1.9481 2.00000 228 -1.9329 2.00000 229 -1.7177 2.00000 230 -1.7147 2.00000 231 -1.6923 2.00000 232 -1.6785 2.00000 233 -1.6695 2.00000 234 -1.6218 2.00000 235 -1.5687 2.00000 236 -1.5679 2.00000 237 -1.4669 2.00000 238 -1.4560 2.00000 239 -1.4212 2.00000 240 -1.3683 2.00000 241 -1.3647 2.00000 242 -1.3387 2.00000 243 -1.3132 2.00000 244 -1.3117 2.00000 245 -1.3027 2.00000 246 -1.2796 2.00000 247 -1.2581 2.00000 248 -1.2438 2.00000 249 -1.2198 2.00000 250 -1.1885 2.00000 251 -1.1752 2.00000 252 -1.1537 2.00000 253 -1.1402 2.00000 254 -1.1341 2.00000 255 -1.1043 2.00000 256 -1.0987 2.00000 257 -1.0791 2.00000 258 -1.0629 2.00000 259 -1.0606 2.00000 260 -1.0344 2.00000 261 -1.0331 2.00000 262 -1.0096 2.00000 263 -0.9990 2.00000 264 -0.9961 2.00000 265 -0.9767 2.00000 266 -0.9607 2.00000 267 -0.9517 2.00000 268 -0.9427 2.00000 269 -0.9116 2.00000 270 -0.9009 2.00000 271 -0.8762 2.00000 272 -0.8439 2.00000 273 -0.8398 2.00000 274 -0.8202 2.00000 275 -0.7654 2.00000 276 -0.7321 2.00000 277 -0.7227 2.00000 278 -0.6911 2.00000 279 -0.5324 2.00000 280 -0.5220 2.00000 281 4.7811 0.00000 282 4.9391 0.00000 283 5.8561 0.00000 284 5.9302 0.00000 285 6.2275 0.00000 286 6.3902 0.00000 287 6.4126 0.00000 288 6.4786 0.00000 289 6.6449 0.00000 290 6.7463 0.00000 291 6.8974 0.00000 292 6.9658 0.00000 293 7.0247 0.00000 294 7.0355 0.00000 295 7.0356 0.00000 296 7.1562 0.00000 297 7.1829 0.00000 298 7.2956 0.00000 299 7.3037 0.00000 300 7.3220 0.00000 301 7.3902 0.00000 302 7.3954 0.00000 303 7.4958 0.00000 304 7.5441 0.00000 305 7.5668 0.00000 306 7.6217 0.00000 307 7.6448 0.00000 308 7.6516 0.00000 309 7.6711 0.00000 310 7.7196 0.00000 311 7.7371 0.00000 312 7.7738 0.00000 313 7.8048 0.00000 314 7.8262 0.00000 315 7.8653 0.00000 316 7.9088 0.00000 317 7.9259 0.00000 318 7.9789 0.00000 319 7.9931 0.00000 320 8.0255 0.00000 321 8.0571 0.00000 322 8.1213 0.00000 323 8.1214 0.00000 324 8.1635 0.00000 325 8.2238 0.00000 326 8.2334 0.00000 327 8.2656 0.00000 328 8.2686 0.00000 329 8.3289 0.00000 330 8.3385 0.00000 331 8.3547 0.00000 332 8.3922 0.00000 333 8.4375 0.00000 334 8.4674 0.00000 335 8.5321 0.00000 336 8.5534 0.00000 337 8.5552 0.00000 338 8.5947 0.00000 339 8.6512 0.00000 340 8.6928 0.00000 341 8.7131 0.00000 342 8.7248 0.00000 343 8.7447 0.00000 344 8.7589 0.00000 345 8.7631 0.00000 346 8.8209 0.00000 347 8.8769 0.00000 348 8.9197 0.00000 349 8.9279 0.00000 350 8.9579 0.00000 351 8.9831 0.00000 352 9.0112 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2694 2.00000 2 -28.2694 2.00000 3 -27.9259 2.00000 4 -27.9258 2.00000 5 -27.8240 2.00000 6 -27.8239 2.00000 7 -27.8179 2.00000 8 -27.8178 2.00000 9 -23.5701 2.00000 10 -23.5642 2.00000 11 -23.5090 2.00000 12 -23.5028 2.00000 13 -23.2906 2.00000 14 -23.2832 2.00000 15 -23.2279 2.00000 16 -23.2250 2.00000 17 -20.0934 2.00000 18 -20.0713 2.00000 19 -20.0136 2.00000 20 -19.9988 2.00000 21 -19.9435 2.00000 22 -19.9316 2.00000 23 -19.9307 2.00000 24 -19.9264 2.00000 25 -19.8610 2.00000 26 -19.8419 2.00000 27 -19.8403 2.00000 28 -19.8363 2.00000 29 -19.7374 2.00000 30 -19.7347 2.00000 31 -19.7139 2.00000 32 -19.6945 2.00000 33 -19.6929 2.00000 34 -19.6884 2.00000 35 -19.6816 2.00000 36 -19.6677 2.00000 37 -19.4275 2.00000 38 -19.3885 2.00000 39 -19.3873 2.00000 40 -19.3768 2.00000 41 -19.3450 2.00000 42 -19.3270 2.00000 43 -19.3246 2.00000 44 -19.3196 2.00000 45 -19.3014 2.00000 46 -19.2920 2.00000 47 -19.2508 2.00000 48 -19.2176 2.00000 49 -19.1979 2.00000 50 -19.1791 2.00000 51 -19.1374 2.00000 52 -19.1180 2.00000 53 -19.1119 2.00000 54 -19.1007 2.00000 55 -19.0548 2.00000 56 -19.0530 2.00000 57 -19.0525 2.00000 58 -19.0327 2.00000 59 -18.9916 2.00000 60 -18.9702 2.00000 61 -18.9332 2.00000 62 -18.9095 2.00000 63 -13.5437 2.00000 64 -13.5425 2.00000 65 -13.0074 2.00000 66 -13.0017 2.00000 67 -12.9618 2.00000 68 -12.9593 2.00000 69 -12.8686 2.00000 70 -12.8647 2.00000 71 -11.7722 2.00000 72 -11.7715 2.00000 73 -11.7677 2.00000 74 -11.7673 2.00000 75 -11.7425 2.00000 76 -11.7422 2.00000 77 -11.4578 2.00000 78 -11.4549 2.00000 79 -11.4284 2.00000 80 -11.4258 2.00000 81 -11.4187 2.00000 82 -11.4171 2.00000 83 -11.3973 2.00000 84 -11.3905 2.00000 85 -11.3667 2.00000 86 -11.3636 2.00000 87 -11.3379 2.00000 88 -11.3338 2.00000 89 -11.3117 2.00000 90 -11.3078 2.00000 91 -11.3076 2.00000 92 -11.3067 2.00000 93 -11.2958 2.00000 94 -11.2944 2.00000 95 -9.6192 2.00000 96 -9.4462 2.00000 97 -9.4049 2.00000 98 -9.2624 2.00000 99 -9.2601 2.00000 100 -9.0789 2.00000 101 -9.0655 2.00000 102 -8.8389 2.00000 103 -8.1237 2.00000 104 -8.0196 2.00000 105 -7.9242 2.00000 106 -7.8982 2.00000 107 -7.8585 2.00000 108 -7.8445 2.00000 109 -7.8130 2.00000 110 -7.7890 2.00000 111 -7.7475 2.00000 112 -7.6626 2.00000 113 -7.6503 2.00000 114 -7.6481 2.00000 115 -7.6124 2.00000 116 -7.5967 2.00000 117 -7.5732 2.00000 118 -7.5602 2.00000 119 -7.5077 2.00000 120 -7.4860 2.00000 121 -7.4242 2.00000 122 -7.4032 2.00000 123 -7.3563 2.00000 124 -7.2523 2.00000 125 -7.1591 2.00000 126 -7.1479 2.00000 127 -7.1301 2.00000 128 -7.0613 2.00000 129 -6.9806 2.00000 130 -6.9154 2.00000 131 -6.7723 2.00000 132 -6.7685 2.00000 133 -6.7596 2.00000 134 -6.7180 2.00000 135 -6.6779 2.00000 136 -6.6742 2.00000 137 -6.6090 2.00000 138 -6.5843 2.00000 139 -6.5161 2.00000 140 -6.4189 2.00000 141 -6.4108 2.00000 142 -6.3953 2.00000 143 -6.2783 2.00000 144 -6.2631 2.00000 145 -6.1372 2.00000 146 -6.0980 2.00000 147 -5.9129 2.00000 148 -5.9066 2.00000 149 -5.5460 2.00000 150 -5.4481 2.00000 151 -5.3902 2.00000 152 -5.3222 2.00000 153 -5.1210 2.00000 154 -5.1111 2.00000 155 -5.0438 2.00000 156 -5.0270 2.00000 157 -4.9533 2.00000 158 -4.8528 2.00000 159 -4.7783 2.00000 160 -4.7348 2.00000 161 -4.6582 2.00000 162 -4.5988 2.00000 163 -4.5814 2.00000 164 -4.5429 2.00000 165 -4.5162 2.00000 166 -4.5020 2.00000 167 -4.3347 2.00000 168 -4.3021 2.00000 169 -3.9815 2.00000 170 -3.8680 2.00000 171 -3.8458 2.00000 172 -3.8013 2.00000 173 -3.7687 2.00000 174 -3.7598 2.00000 175 -3.6640 2.00000 176 -3.6465 2.00000 177 -3.6396 2.00000 178 -3.5825 2.00000 179 -3.5687 2.00000 180 -3.5511 2.00000 181 -3.4674 2.00000 182 -3.4200 2.00000 183 -3.4109 2.00000 184 -3.3895 2.00000 185 -3.3558 2.00000 186 -3.3332 2.00000 187 -3.3166 2.00000 188 -3.2982 2.00000 189 -3.2735 2.00000 190 -3.2532 2.00000 191 -3.2054 2.00000 192 -3.1679 2.00000 193 -3.1356 2.00000 194 -3.1013 2.00000 195 -3.0590 2.00000 196 -3.0374 2.00000 197 -3.0284 2.00000 198 -2.9800 2.00000 199 -2.9596 2.00000 200 -2.8959 2.00000 201 -2.8748 2.00000 202 -2.8238 2.00000 203 -2.7679 2.00000 204 -2.7634 2.00000 205 -2.7613 2.00000 206 -2.7286 2.00000 207 -2.7269 2.00000 208 -2.6792 2.00000 209 -2.5990 2.00000 210 -2.5463 2.00000 211 -2.4808 2.00000 212 -2.4351 2.00000 213 -2.3910 2.00000 214 -2.3872 2.00000 215 -2.3816 2.00000 216 -2.3201 2.00000 217 -2.3192 2.00000 218 -2.2555 2.00000 219 -2.2234 2.00000 220 -2.1937 2.00000 221 -2.1042 2.00000 222 -2.0954 2.00000 223 -2.0952 2.00000 224 -1.9830 2.00000 225 -1.9826 2.00000 226 -1.9704 2.00000 227 -1.9463 2.00000 228 -1.9271 2.00000 229 -1.7144 2.00000 230 -1.7078 2.00000 231 -1.6921 2.00000 232 -1.6800 2.00000 233 -1.6739 2.00000 234 -1.6214 2.00000 235 -1.5710 2.00000 236 -1.5614 2.00000 237 -1.4520 2.00000 238 -1.4499 2.00000 239 -1.4456 2.00000 240 -1.3895 2.00000 241 -1.3711 2.00000 242 -1.3317 2.00000 243 -1.3229 2.00000 244 -1.3178 2.00000 245 -1.2990 2.00000 246 -1.2886 2.00000 247 -1.2387 2.00000 248 -1.2209 2.00000 249 -1.2111 2.00000 250 -1.1945 2.00000 251 -1.1836 2.00000 252 -1.1516 2.00000 253 -1.1438 2.00000 254 -1.1317 2.00000 255 -1.0925 2.00000 256 -1.0796 2.00000 257 -1.0776 2.00000 258 -1.0760 2.00000 259 -1.0713 2.00000 260 -1.0557 2.00000 261 -1.0334 2.00000 262 -1.0328 2.00000 263 -1.0031 2.00000 264 -0.9739 2.00000 265 -0.9656 2.00000 266 -0.9646 2.00000 267 -0.9566 2.00000 268 -0.9262 2.00000 269 -0.8992 2.00000 270 -0.8918 2.00000 271 -0.8788 2.00000 272 -0.8692 2.00000 273 -0.8394 2.00000 274 -0.8229 2.00000 275 -0.7623 2.00000 276 -0.7387 2.00000 277 -0.7202 2.00000 278 -0.6964 2.00000 279 -0.5292 2.00000 280 -0.5163 2.00000 281 4.9750 0.00000 282 5.1304 0.00000 283 5.2147 0.00000 284 5.7512 0.00000 285 6.3331 0.00000 286 6.3807 0.00000 287 6.5937 0.00000 288 6.6626 0.00000 289 6.7694 0.00000 290 6.8215 0.00000 291 6.8552 0.00000 292 6.9144 0.00000 293 7.0316 0.00000 294 7.1067 0.00000 295 7.1277 0.00000 296 7.1427 0.00000 297 7.1631 0.00000 298 7.1976 0.00000 299 7.2478 0.00000 300 7.2807 0.00000 301 7.3506 0.00000 302 7.4976 0.00000 303 7.5089 0.00000 304 7.5597 0.00000 305 7.5972 0.00000 306 7.6208 0.00000 307 7.6573 0.00000 308 7.6685 0.00000 309 7.6943 0.00000 310 7.6969 0.00000 311 7.7606 0.00000 312 7.7714 0.00000 313 7.7980 0.00000 314 7.8290 0.00000 315 7.8423 0.00000 316 7.8910 0.00000 317 7.8986 0.00000 318 7.9056 0.00000 319 7.9097 0.00000 320 8.0137 0.00000 321 8.0336 0.00000 322 8.0852 0.00000 323 8.1758 0.00000 324 8.2045 0.00000 325 8.2057 0.00000 326 8.2420 0.00000 327 8.2603 0.00000 328 8.2630 0.00000 329 8.3544 0.00000 330 8.3889 0.00000 331 8.4046 0.00000 332 8.4380 0.00000 333 8.4408 0.00000 334 8.4996 0.00000 335 8.5150 0.00000 336 8.5158 0.00000 337 8.5408 0.00000 338 8.5693 0.00000 339 8.6129 0.00000 340 8.6139 0.00000 341 8.6476 0.00000 342 8.6593 0.00000 343 8.6943 0.00000 344 8.7859 0.00000 345 8.7934 0.00000 346 8.8114 0.00000 347 8.8297 0.00000 348 8.8730 0.00000 349 8.8922 0.00000 350 8.9489 0.00000 351 8.9768 0.00000 352 8.9841 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2694 2.00000 2 -28.2694 2.00000 3 -27.9259 2.00000 4 -27.9258 2.00000 5 -27.8240 2.00000 6 -27.8239 2.00000 7 -27.8179 2.00000 8 -27.8178 2.00000 9 -23.5713 2.00000 10 -23.5625 2.00000 11 -23.5073 2.00000 12 -23.5043 2.00000 13 -23.2901 2.00000 14 -23.2844 2.00000 15 -23.2289 2.00000 16 -23.2244 2.00000 17 -20.0965 2.00000 18 -20.0702 2.00000 19 -20.0310 2.00000 20 -19.9820 2.00000 21 -19.9469 2.00000 22 -19.9325 2.00000 23 -19.9257 2.00000 24 -19.9227 2.00000 25 -19.8558 2.00000 26 -19.8498 2.00000 27 -19.8357 2.00000 28 -19.8335 2.00000 29 -19.7375 2.00000 30 -19.7345 2.00000 31 -19.7131 2.00000 32 -19.7130 2.00000 33 -19.6945 2.00000 34 -19.6840 2.00000 35 -19.6811 2.00000 36 -19.6587 2.00000 37 -19.4262 2.00000 38 -19.3887 2.00000 39 -19.3839 2.00000 40 -19.3745 2.00000 41 -19.3366 2.00000 42 -19.3357 2.00000 43 -19.3243 2.00000 44 -19.3204 2.00000 45 -19.2999 2.00000 46 -19.2908 2.00000 47 -19.2390 2.00000 48 -19.2264 2.00000 49 -19.2135 2.00000 50 -19.1699 2.00000 51 -19.1346 2.00000 52 -19.1209 2.00000 53 -19.1146 2.00000 54 -19.1007 2.00000 55 -19.0563 2.00000 56 -19.0559 2.00000 57 -19.0516 2.00000 58 -19.0341 2.00000 59 -18.9911 2.00000 60 -18.9697 2.00000 61 -18.9333 2.00000 62 -18.9095 2.00000 63 -13.5457 2.00000 64 -13.5451 2.00000 65 -13.0086 2.00000 66 -13.0031 2.00000 67 -12.9547 2.00000 68 -12.9536 2.00000 69 -12.8690 2.00000 70 -12.8640 2.00000 71 -11.7727 2.00000 72 -11.7720 2.00000 73 -11.7685 2.00000 74 -11.7670 2.00000 75 -11.7447 2.00000 76 -11.7441 2.00000 77 -11.4582 2.00000 78 -11.4551 2.00000 79 -11.4294 2.00000 80 -11.4256 2.00000 81 -11.4177 2.00000 82 -11.4175 2.00000 83 -11.3980 2.00000 84 -11.3916 2.00000 85 -11.3669 2.00000 86 -11.3627 2.00000 87 -11.3380 2.00000 88 -11.3339 2.00000 89 -11.3105 2.00000 90 -11.3083 2.00000 91 -11.3082 2.00000 92 -11.3069 2.00000 93 -11.2960 2.00000 94 -11.2939 2.00000 95 -9.5704 2.00000 96 -9.3857 2.00000 97 -9.3660 2.00000 98 -9.3261 2.00000 99 -9.1947 2.00000 100 -9.1246 2.00000 101 -9.1027 2.00000 102 -8.9436 2.00000 103 -8.0853 2.00000 104 -8.0738 2.00000 105 -7.9968 2.00000 106 -7.8829 2.00000 107 -7.8739 2.00000 108 -7.8535 2.00000 109 -7.7815 2.00000 110 -7.7488 2.00000 111 -7.7391 2.00000 112 -7.6986 2.00000 113 -7.6638 2.00000 114 -7.6549 2.00000 115 -7.6442 2.00000 116 -7.6029 2.00000 117 -7.5577 2.00000 118 -7.5378 2.00000 119 -7.4908 2.00000 120 -7.4797 2.00000 121 -7.4614 2.00000 122 -7.3464 2.00000 123 -7.3349 2.00000 124 -7.2679 2.00000 125 -7.2279 2.00000 126 -7.1339 2.00000 127 -7.0503 2.00000 128 -7.0426 2.00000 129 -6.8930 2.00000 130 -6.8927 2.00000 131 -6.8519 2.00000 132 -6.8049 2.00000 133 -6.7294 2.00000 134 -6.7244 2.00000 135 -6.6987 2.00000 136 -6.6680 2.00000 137 -6.5466 2.00000 138 -6.5254 2.00000 139 -6.5127 2.00000 140 -6.4626 2.00000 141 -6.4506 2.00000 142 -6.3398 2.00000 143 -6.3308 2.00000 144 -6.2987 2.00000 145 -6.1222 2.00000 146 -6.1123 2.00000 147 -5.9232 2.00000 148 -5.8866 2.00000 149 -5.5327 2.00000 150 -5.4658 2.00000 151 -5.3314 2.00000 152 -5.3143 2.00000 153 -5.1527 2.00000 154 -5.0972 2.00000 155 -5.0459 2.00000 156 -5.0358 2.00000 157 -4.9807 2.00000 158 -4.8387 2.00000 159 -4.7308 2.00000 160 -4.7014 2.00000 161 -4.6913 2.00000 162 -4.6476 2.00000 163 -4.6236 2.00000 164 -4.5345 2.00000 165 -4.4815 2.00000 166 -4.4454 2.00000 167 -4.4123 2.00000 168 -4.3849 2.00000 169 -3.9420 2.00000 170 -3.9314 2.00000 171 -3.8839 2.00000 172 -3.7730 2.00000 173 -3.7557 2.00000 174 -3.7346 2.00000 175 -3.6371 2.00000 176 -3.6169 2.00000 177 -3.5575 2.00000 178 -3.4956 2.00000 179 -3.4944 2.00000 180 -3.4807 2.00000 181 -3.4764 2.00000 182 -3.4004 2.00000 183 -3.3808 2.00000 184 -3.3697 2.00000 185 -3.3374 2.00000 186 -3.3344 2.00000 187 -3.3045 2.00000 188 -3.2895 2.00000 189 -3.2866 2.00000 190 -3.2374 2.00000 191 -3.2303 2.00000 192 -3.2122 2.00000 193 -3.1658 2.00000 194 -3.1201 2.00000 195 -3.1074 2.00000 196 -3.0612 2.00000 197 -3.0451 2.00000 198 -3.0294 2.00000 199 -2.9781 2.00000 200 -2.9515 2.00000 201 -2.9017 2.00000 202 -2.8241 2.00000 203 -2.8175 2.00000 204 -2.8073 2.00000 205 -2.7892 2.00000 206 -2.7834 2.00000 207 -2.7215 2.00000 208 -2.7029 2.00000 209 -2.5745 2.00000 210 -2.5591 2.00000 211 -2.4599 2.00000 212 -2.4193 2.00000 213 -2.4184 2.00000 214 -2.3843 2.00000 215 -2.3673 2.00000 216 -2.3353 2.00000 217 -2.3149 2.00000 218 -2.1861 2.00000 219 -2.1716 2.00000 220 -2.1445 2.00000 221 -2.1178 2.00000 222 -2.1004 2.00000 223 -2.0542 2.00000 224 -1.9787 2.00000 225 -1.9612 2.00000 226 -1.9573 2.00000 227 -1.9567 2.00000 228 -1.9480 2.00000 229 -1.6948 2.00000 230 -1.6890 2.00000 231 -1.6796 2.00000 232 -1.6786 2.00000 233 -1.6721 2.00000 234 -1.6421 2.00000 235 -1.5893 2.00000 236 -1.5834 2.00000 237 -1.4850 2.00000 238 -1.4477 2.00000 239 -1.4348 2.00000 240 -1.3655 2.00000 241 -1.3529 2.00000 242 -1.3346 2.00000 243 -1.3210 2.00000 244 -1.3147 2.00000 245 -1.3067 2.00000 246 -1.2711 2.00000 247 -1.2403 2.00000 248 -1.2300 2.00000 249 -1.2285 2.00000 250 -1.1841 2.00000 251 -1.1553 2.00000 252 -1.1417 2.00000 253 -1.1402 2.00000 254 -1.1133 2.00000 255 -1.1083 2.00000 256 -1.0954 2.00000 257 -1.0900 2.00000 258 -1.0882 2.00000 259 -1.0809 2.00000 260 -1.0527 2.00000 261 -1.0335 2.00000 262 -1.0290 2.00000 263 -1.0121 2.00000 264 -1.0070 2.00000 265 -0.9939 2.00000 266 -0.9822 2.00000 267 -0.9474 2.00000 268 -0.9290 2.00000 269 -0.9243 2.00000 270 -0.9010 2.00000 271 -0.8942 2.00000 272 -0.8438 2.00000 273 -0.8435 2.00000 274 -0.8308 2.00000 275 -0.7711 2.00000 276 -0.7353 2.00000 277 -0.7322 2.00000 278 -0.7184 2.00000 279 -0.5278 2.00000 280 -0.5067 2.00000 281 4.9968 0.00000 282 5.2077 0.00000 283 5.9595 0.00000 284 5.9915 0.00000 285 6.0718 0.00000 286 6.2076 0.00000 287 6.3750 0.00000 288 6.5412 0.00000 289 6.5435 0.00000 290 6.5975 0.00000 291 6.8043 0.00000 292 6.8045 0.00000 293 6.8360 0.00000 294 6.9438 0.00000 295 7.0692 0.00000 296 7.0812 0.00000 297 7.1464 0.00000 298 7.1488 0.00000 299 7.1810 0.00000 300 7.3249 0.00000 301 7.3760 0.00000 302 7.4137 0.00000 303 7.4845 0.00000 304 7.5218 0.00000 305 7.5739 0.00000 306 7.5752 0.00000 307 7.6339 0.00000 308 7.6744 0.00000 309 7.7125 0.00000 310 7.7892 0.00000 311 7.8115 0.00000 312 7.8154 0.00000 313 7.8343 0.00000 314 7.8633 0.00000 315 7.8791 0.00000 316 7.9290 0.00000 317 7.9882 0.00000 318 8.0345 0.00000 319 8.0374 0.00000 320 8.0685 0.00000 321 8.1294 0.00000 322 8.1322 0.00000 323 8.1906 0.00000 324 8.1955 0.00000 325 8.2649 0.00000 326 8.2689 0.00000 327 8.3160 0.00000 328 8.3377 0.00000 329 8.3607 0.00000 330 8.3671 0.00000 331 8.3832 0.00000 332 8.4809 0.00000 333 8.5248 0.00000 334 8.5465 0.00000 335 8.5568 0.00000 336 8.5880 0.00000 337 8.5881 0.00000 338 8.6509 0.00000 339 8.6510 0.00000 340 8.6620 0.00000 341 8.6748 0.00000 342 8.7249 0.00000 343 8.7276 0.00000 344 8.7355 0.00000 345 8.8355 0.00000 346 8.8379 0.00000 347 8.8581 0.00000 348 8.8667 0.00000 349 8.9066 0.00000 350 8.9286 0.00000 351 8.9807 0.00000 352 9.0013 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2694 2.00000 2 -28.2694 2.00000 3 -27.9259 2.00000 4 -27.9259 2.00000 5 -27.8240 2.00000 6 -27.8239 2.00000 7 -27.8179 2.00000 8 -27.8179 2.00000 9 -23.5706 2.00000 10 -23.5632 2.00000 11 -23.5081 2.00000 12 -23.5035 2.00000 13 -23.2905 2.00000 14 -23.2840 2.00000 15 -23.2284 2.00000 16 -23.2248 2.00000 17 -20.0962 2.00000 18 -20.0702 2.00000 19 -20.0316 2.00000 20 -19.9821 2.00000 21 -19.9433 2.00000 22 -19.9313 2.00000 23 -19.9275 2.00000 24 -19.9258 2.00000 25 -19.8510 2.00000 26 -19.8503 2.00000 27 -19.8377 2.00000 28 -19.8361 2.00000 29 -19.7363 2.00000 30 -19.7362 2.00000 31 -19.7161 2.00000 32 -19.7101 2.00000 33 -19.6913 2.00000 34 -19.6856 2.00000 35 -19.6828 2.00000 36 -19.6577 2.00000 37 -19.4240 2.00000 38 -19.3889 2.00000 39 -19.3861 2.00000 40 -19.3754 2.00000 41 -19.3407 2.00000 42 -19.3315 2.00000 43 -19.3226 2.00000 44 -19.3225 2.00000 45 -19.2996 2.00000 46 -19.2900 2.00000 47 -19.2448 2.00000 48 -19.2223 2.00000 49 -19.2052 2.00000 50 -19.1769 2.00000 51 -19.1345 2.00000 52 -19.1202 2.00000 53 -19.1153 2.00000 54 -19.1001 2.00000 55 -19.0573 2.00000 56 -19.0551 2.00000 57 -19.0520 2.00000 58 -19.0334 2.00000 59 -18.9910 2.00000 60 -18.9697 2.00000 61 -18.9333 2.00000 62 -18.9097 2.00000 63 -13.5455 2.00000 64 -13.5453 2.00000 65 -13.0061 2.00000 66 -13.0058 2.00000 67 -12.9543 2.00000 68 -12.9539 2.00000 69 -12.8664 2.00000 70 -12.8663 2.00000 71 -11.7726 2.00000 72 -11.7723 2.00000 73 -11.7680 2.00000 74 -11.7674 2.00000 75 -11.7445 2.00000 76 -11.7443 2.00000 77 -11.4568 2.00000 78 -11.4567 2.00000 79 -11.4286 2.00000 80 -11.4282 2.00000 81 -11.4167 2.00000 82 -11.4163 2.00000 83 -11.3953 2.00000 84 -11.3953 2.00000 85 -11.3647 2.00000 86 -11.3646 2.00000 87 -11.3360 2.00000 88 -11.3359 2.00000 89 -11.3096 2.00000 90 -11.3093 2.00000 91 -11.3078 2.00000 92 -11.3076 2.00000 93 -11.2949 2.00000 94 -11.2948 2.00000 95 -9.5704 2.00000 96 -9.3851 2.00000 97 -9.3651 2.00000 98 -9.3191 2.00000 99 -9.1961 2.00000 100 -9.1333 2.00000 101 -9.1056 2.00000 102 -8.9385 2.00000 103 -8.0855 2.00000 104 -8.0719 2.00000 105 -7.9994 2.00000 106 -7.8894 2.00000 107 -7.8776 2.00000 108 -7.8208 2.00000 109 -7.7850 2.00000 110 -7.7657 2.00000 111 -7.7467 2.00000 112 -7.7320 2.00000 113 -7.6743 2.00000 114 -7.6303 2.00000 115 -7.6140 2.00000 116 -7.5832 2.00000 117 -7.5671 2.00000 118 -7.5430 2.00000 119 -7.4980 2.00000 120 -7.4772 2.00000 121 -7.4483 2.00000 122 -7.3573 2.00000 123 -7.3365 2.00000 124 -7.2717 2.00000 125 -7.2344 2.00000 126 -7.1271 2.00000 127 -7.0538 2.00000 128 -7.0394 2.00000 129 -6.9079 2.00000 130 -6.8792 2.00000 131 -6.8489 2.00000 132 -6.8111 2.00000 133 -6.7315 2.00000 134 -6.7131 2.00000 135 -6.7026 2.00000 136 -6.6927 2.00000 137 -6.5351 2.00000 138 -6.5186 2.00000 139 -6.4871 2.00000 140 -6.4820 2.00000 141 -6.4474 2.00000 142 -6.3402 2.00000 143 -6.3202 2.00000 144 -6.3161 2.00000 145 -6.1232 2.00000 146 -6.1100 2.00000 147 -5.9141 2.00000 148 -5.8964 2.00000 149 -5.5097 2.00000 150 -5.4763 2.00000 151 -5.3377 2.00000 152 -5.3287 2.00000 153 -5.1227 2.00000 154 -5.1145 2.00000 155 -5.0704 2.00000 156 -5.0364 2.00000 157 -4.9125 2.00000 158 -4.8988 2.00000 159 -4.7065 2.00000 160 -4.6971 2.00000 161 -4.6835 2.00000 162 -4.6625 2.00000 163 -4.5900 2.00000 164 -4.5829 2.00000 165 -4.4806 2.00000 166 -4.4509 2.00000 167 -4.4170 2.00000 168 -4.3812 2.00000 169 -3.9457 2.00000 170 -3.9409 2.00000 171 -3.8702 2.00000 172 -3.7599 2.00000 173 -3.7519 2.00000 174 -3.7426 2.00000 175 -3.6437 2.00000 176 -3.6072 2.00000 177 -3.5443 2.00000 178 -3.5118 2.00000 179 -3.4951 2.00000 180 -3.4939 2.00000 181 -3.4805 2.00000 182 -3.3865 2.00000 183 -3.3809 2.00000 184 -3.3760 2.00000 185 -3.3469 2.00000 186 -3.3201 2.00000 187 -3.3179 2.00000 188 -3.2875 2.00000 189 -3.2638 2.00000 190 -3.2406 2.00000 191 -3.2265 2.00000 192 -3.2051 2.00000 193 -3.1748 2.00000 194 -3.1013 2.00000 195 -3.0966 2.00000 196 -3.0818 2.00000 197 -3.0329 2.00000 198 -3.0142 2.00000 199 -2.9606 2.00000 200 -2.9550 2.00000 201 -2.8987 2.00000 202 -2.8898 2.00000 203 -2.8248 2.00000 204 -2.8058 2.00000 205 -2.7864 2.00000 206 -2.7610 2.00000 207 -2.7273 2.00000 208 -2.7148 2.00000 209 -2.5686 2.00000 210 -2.5400 2.00000 211 -2.4542 2.00000 212 -2.4344 2.00000 213 -2.3963 2.00000 214 -2.3889 2.00000 215 -2.3747 2.00000 216 -2.3294 2.00000 217 -2.3191 2.00000 218 -2.1997 2.00000 219 -2.1926 2.00000 220 -2.1204 2.00000 221 -2.1145 2.00000 222 -2.0987 2.00000 223 -2.0604 2.00000 224 -1.9790 2.00000 225 -1.9737 2.00000 226 -1.9658 2.00000 227 -1.9633 2.00000 228 -1.9406 2.00000 229 -1.7003 2.00000 230 -1.6860 2.00000 231 -1.6802 2.00000 232 -1.6719 2.00000 233 -1.6607 2.00000 234 -1.6411 2.00000 235 -1.5958 2.00000 236 -1.5688 2.00000 237 -1.4948 2.00000 238 -1.4424 2.00000 239 -1.4350 2.00000 240 -1.3719 2.00000 241 -1.3555 2.00000 242 -1.3303 2.00000 243 -1.3194 2.00000 244 -1.3122 2.00000 245 -1.3086 2.00000 246 -1.2764 2.00000 247 -1.2667 2.00000 248 -1.2299 2.00000 249 -1.1942 2.00000 250 -1.1769 2.00000 251 -1.1714 2.00000 252 -1.1610 2.00000 253 -1.1449 2.00000 254 -1.1373 2.00000 255 -1.1258 2.00000 256 -1.0925 2.00000 257 -1.0896 2.00000 258 -1.0564 2.00000 259 -1.0497 2.00000 260 -1.0453 2.00000 261 -1.0214 2.00000 262 -1.0024 2.00000 263 -0.9964 2.00000 264 -0.9928 2.00000 265 -0.9906 2.00000 266 -0.9829 2.00000 267 -0.9805 2.00000 268 -0.9572 2.00000 269 -0.9110 2.00000 270 -0.9077 2.00000 271 -0.8858 2.00000 272 -0.8757 2.00000 273 -0.8368 2.00000 274 -0.8338 2.00000 275 -0.7995 2.00000 276 -0.7378 2.00000 277 -0.7255 2.00000 278 -0.6859 2.00000 279 -0.5290 2.00000 280 -0.5204 2.00000 281 5.1697 0.00000 282 5.4676 0.00000 283 5.5315 0.00000 284 5.6103 0.00000 285 6.1378 0.00000 286 6.1920 0.00000 287 6.3737 0.00000 288 6.5396 0.00000 289 6.5440 0.00000 290 6.6557 0.00000 291 6.8411 0.00000 292 6.8473 0.00000 293 6.9704 0.00000 294 7.0844 0.00000 295 7.1034 0.00000 296 7.1088 0.00000 297 7.1445 0.00000 298 7.2442 0.00000 299 7.2762 0.00000 300 7.2967 0.00000 301 7.3789 0.00000 302 7.4121 0.00000 303 7.4212 0.00000 304 7.5544 0.00000 305 7.5835 0.00000 306 7.5910 0.00000 307 7.6587 0.00000 308 7.6649 0.00000 309 7.6726 0.00000 310 7.7091 0.00000 311 7.7638 0.00000 312 7.8250 0.00000 313 7.8274 0.00000 314 7.8547 0.00000 315 7.9058 0.00000 316 7.9432 0.00000 317 7.9579 0.00000 318 7.9664 0.00000 319 8.0221 0.00000 320 8.0570 0.00000 321 8.1010 0.00000 322 8.1650 0.00000 323 8.1969 0.00000 324 8.2002 0.00000 325 8.2304 0.00000 326 8.2682 0.00000 327 8.2793 0.00000 328 8.2956 0.00000 329 8.3479 0.00000 330 8.3669 0.00000 331 8.4000 0.00000 332 8.4102 0.00000 333 8.4207 0.00000 334 8.5050 0.00000 335 8.5327 0.00000 336 8.5677 0.00000 337 8.5901 0.00000 338 8.6120 0.00000 339 8.6294 0.00000 340 8.6821 0.00000 341 8.6944 0.00000 342 8.7440 0.00000 343 8.7907 0.00000 344 8.8281 0.00000 345 8.8403 0.00000 346 8.8607 0.00000 347 8.9025 0.00000 348 8.9147 0.00000 349 8.9405 0.00000 350 8.9786 0.00000 351 8.9811 0.00000 352 9.0128 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2694 2.00000 2 -28.2694 2.00000 3 -27.9259 2.00000 4 -27.9258 2.00000 5 -27.8240 2.00000 6 -27.8239 2.00000 7 -27.8179 2.00000 8 -27.8178 2.00000 9 -23.5698 2.00000 10 -23.5640 2.00000 11 -23.5089 2.00000 12 -23.5027 2.00000 13 -23.2910 2.00000 14 -23.2835 2.00000 15 -23.2280 2.00000 16 -23.2252 2.00000 17 -20.0962 2.00000 18 -20.0703 2.00000 19 -20.0316 2.00000 20 -19.9801 2.00000 21 -19.9391 2.00000 22 -19.9340 2.00000 23 -19.9316 2.00000 24 -19.9257 2.00000 25 -19.8522 2.00000 26 -19.8444 2.00000 27 -19.8394 2.00000 28 -19.8381 2.00000 29 -19.7379 2.00000 30 -19.7350 2.00000 31 -19.7178 2.00000 32 -19.7076 2.00000 33 -19.6895 2.00000 34 -19.6879 2.00000 35 -19.6838 2.00000 36 -19.6565 2.00000 37 -19.4217 2.00000 38 -19.3890 2.00000 39 -19.3880 2.00000 40 -19.3763 2.00000 41 -19.3454 2.00000 42 -19.3273 2.00000 43 -19.3246 2.00000 44 -19.3206 2.00000 45 -19.2996 2.00000 46 -19.2893 2.00000 47 -19.2501 2.00000 48 -19.2143 2.00000 49 -19.2029 2.00000 50 -19.1795 2.00000 51 -19.1363 2.00000 52 -19.1206 2.00000 53 -19.1159 2.00000 54 -19.0994 2.00000 55 -19.0583 2.00000 56 -19.0541 2.00000 57 -19.0526 2.00000 58 -19.0328 2.00000 59 -18.9909 2.00000 60 -18.9696 2.00000 61 -18.9333 2.00000 62 -18.9099 2.00000 63 -13.5458 2.00000 64 -13.5449 2.00000 65 -13.0084 2.00000 66 -13.0034 2.00000 67 -12.9552 2.00000 68 -12.9529 2.00000 69 -12.8690 2.00000 70 -12.8638 2.00000 71 -11.7726 2.00000 72 -11.7724 2.00000 73 -11.7691 2.00000 74 -11.7664 2.00000 75 -11.7446 2.00000 76 -11.7443 2.00000 77 -11.4581 2.00000 78 -11.4552 2.00000 79 -11.4291 2.00000 80 -11.4263 2.00000 81 -11.4183 2.00000 82 -11.4171 2.00000 83 -11.3987 2.00000 84 -11.3910 2.00000 85 -11.3666 2.00000 86 -11.3635 2.00000 87 -11.3383 2.00000 88 -11.3336 2.00000 89 -11.3107 2.00000 90 -11.3088 2.00000 91 -11.3079 2.00000 92 -11.3067 2.00000 93 -11.2960 2.00000 94 -11.2938 2.00000 95 -9.5700 2.00000 96 -9.3844 2.00000 97 -9.3650 2.00000 98 -9.3106 2.00000 99 -9.2004 2.00000 100 -9.1367 2.00000 101 -9.1121 2.00000 102 -8.9337 2.00000 103 -8.0866 2.00000 104 -8.0708 2.00000 105 -8.0023 2.00000 106 -7.8978 2.00000 107 -7.8645 2.00000 108 -7.8092 2.00000 109 -7.7984 2.00000 110 -7.7868 2.00000 111 -7.7427 2.00000 112 -7.6968 2.00000 113 -7.6786 2.00000 114 -7.6532 2.00000 115 -7.6217 2.00000 116 -7.5930 2.00000 117 -7.5370 2.00000 118 -7.5199 2.00000 119 -7.5026 2.00000 120 -7.4775 2.00000 121 -7.4523 2.00000 122 -7.3794 2.00000 123 -7.3340 2.00000 124 -7.2839 2.00000 125 -7.2256 2.00000 126 -7.1200 2.00000 127 -7.0508 2.00000 128 -7.0279 2.00000 129 -6.9078 2.00000 130 -6.9021 2.00000 131 -6.8443 2.00000 132 -6.7756 2.00000 133 -6.7653 2.00000 134 -6.7615 2.00000 135 -6.6981 2.00000 136 -6.6624 2.00000 137 -6.5189 2.00000 138 -6.5082 2.00000 139 -6.4928 2.00000 140 -6.4844 2.00000 141 -6.4467 2.00000 142 -6.3412 2.00000 143 -6.3393 2.00000 144 -6.2995 2.00000 145 -6.1360 2.00000 146 -6.0942 2.00000 147 -5.9078 2.00000 148 -5.9077 2.00000 149 -5.5277 2.00000 150 -5.4204 2.00000 151 -5.3715 2.00000 152 -5.3257 2.00000 153 -5.1357 2.00000 154 -5.1066 2.00000 155 -5.0782 2.00000 156 -5.0278 2.00000 157 -4.9711 2.00000 158 -4.8336 2.00000 159 -4.7050 2.00000 160 -4.6921 2.00000 161 -4.6789 2.00000 162 -4.6729 2.00000 163 -4.6252 2.00000 164 -4.5649 2.00000 165 -4.4740 2.00000 166 -4.4581 2.00000 167 -4.4159 2.00000 168 -4.3856 2.00000 169 -3.9462 2.00000 170 -3.9327 2.00000 171 -3.8872 2.00000 172 -3.7791 2.00000 173 -3.7451 2.00000 174 -3.7145 2.00000 175 -3.6309 2.00000 176 -3.5924 2.00000 177 -3.5309 2.00000 178 -3.5265 2.00000 179 -3.5103 2.00000 180 -3.5068 2.00000 181 -3.4550 2.00000 182 -3.4210 2.00000 183 -3.3971 2.00000 184 -3.3558 2.00000 185 -3.3182 2.00000 186 -3.3157 2.00000 187 -3.3112 2.00000 188 -3.2819 2.00000 189 -3.2654 2.00000 190 -3.2423 2.00000 191 -3.2389 2.00000 192 -3.2009 2.00000 193 -3.1735 2.00000 194 -3.1139 2.00000 195 -3.1129 2.00000 196 -3.0973 2.00000 197 -3.0312 2.00000 198 -2.9927 2.00000 199 -2.9748 2.00000 200 -2.9413 2.00000 201 -2.8879 2.00000 202 -2.8830 2.00000 203 -2.8373 2.00000 204 -2.8128 2.00000 205 -2.7840 2.00000 206 -2.7409 2.00000 207 -2.7238 2.00000 208 -2.7093 2.00000 209 -2.6035 2.00000 210 -2.5224 2.00000 211 -2.4562 2.00000 212 -2.4247 2.00000 213 -2.4132 2.00000 214 -2.3845 2.00000 215 -2.3523 2.00000 216 -2.3442 2.00000 217 -2.3197 2.00000 218 -2.2053 2.00000 219 -2.1681 2.00000 220 -2.1353 2.00000 221 -2.1148 2.00000 222 -2.1139 2.00000 223 -2.0623 2.00000 224 -2.0002 2.00000 225 -1.9647 2.00000 226 -1.9600 2.00000 227 -1.9566 2.00000 228 -1.9558 2.00000 229 -1.6968 2.00000 230 -1.6887 2.00000 231 -1.6791 2.00000 232 -1.6699 2.00000 233 -1.6494 2.00000 234 -1.6418 2.00000 235 -1.5871 2.00000 236 -1.5673 2.00000 237 -1.4823 2.00000 238 -1.4470 2.00000 239 -1.4309 2.00000 240 -1.4043 2.00000 241 -1.3560 2.00000 242 -1.3398 2.00000 243 -1.3386 2.00000 244 -1.3262 2.00000 245 -1.3064 2.00000 246 -1.3051 2.00000 247 -1.2340 2.00000 248 -1.2297 2.00000 249 -1.1861 2.00000 250 -1.1765 2.00000 251 -1.1579 2.00000 252 -1.1577 2.00000 253 -1.1304 2.00000 254 -1.1209 2.00000 255 -1.1006 2.00000 256 -1.0775 2.00000 257 -1.0771 2.00000 258 -1.0740 2.00000 259 -1.0704 2.00000 260 -1.0499 2.00000 261 -1.0462 2.00000 262 -1.0209 2.00000 263 -1.0146 2.00000 264 -0.9895 2.00000 265 -0.9834 2.00000 266 -0.9712 2.00000 267 -0.9528 2.00000 268 -0.9413 2.00000 269 -0.9159 2.00000 270 -0.9112 2.00000 271 -0.8846 2.00000 272 -0.8795 2.00000 273 -0.8377 2.00000 274 -0.8353 2.00000 275 -0.8150 2.00000 276 -0.7476 2.00000 277 -0.7187 2.00000 278 -0.6903 2.00000 279 -0.5212 2.00000 280 -0.5192 2.00000 281 5.2620 0.00000 282 5.4737 0.00000 283 5.6933 0.00000 284 5.7318 0.00000 285 5.8024 0.00000 286 5.9296 0.00000 287 6.1511 0.00000 288 6.4292 0.00000 289 6.7474 0.00000 290 6.7659 0.00000 291 6.8929 0.00000 292 7.0061 0.00000 293 7.0262 0.00000 294 7.1010 0.00000 295 7.1252 0.00000 296 7.1361 0.00000 297 7.1608 0.00000 298 7.2184 0.00000 299 7.2511 0.00000 300 7.3490 0.00000 301 7.3837 0.00000 302 7.4810 0.00000 303 7.5244 0.00000 304 7.5364 0.00000 305 7.5600 0.00000 306 7.6129 0.00000 307 7.6420 0.00000 308 7.6644 0.00000 309 7.6755 0.00000 310 7.7762 0.00000 311 7.7885 0.00000 312 7.7938 0.00000 313 7.8024 0.00000 314 7.8751 0.00000 315 7.8884 0.00000 316 7.9150 0.00000 317 7.9696 0.00000 318 8.0021 0.00000 319 8.0069 0.00000 320 8.0287 0.00000 321 8.0576 0.00000 322 8.1001 0.00000 323 8.1260 0.00000 324 8.1641 0.00000 325 8.2160 0.00000 326 8.2184 0.00000 327 8.2396 0.00000 328 8.3001 0.00000 329 8.3406 0.00000 330 8.3690 0.00000 331 8.3987 0.00000 332 8.4299 0.00000 333 8.4602 0.00000 334 8.5115 0.00000 335 8.5314 0.00000 336 8.5430 0.00000 337 8.5875 0.00000 338 8.5939 0.00000 339 8.6447 0.00000 340 8.6515 0.00000 341 8.6935 0.00000 342 8.6940 0.00000 343 8.7220 0.00000 344 8.8186 0.00000 345 8.8255 0.00000 346 8.9131 0.00000 347 8.9318 0.00000 348 8.9393 0.00000 349 8.9888 0.00000 350 8.9970 0.00000 351 9.0320 0.00000 352 9.0454 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.117 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.553 -0.000 -0.000 -0.000 -0.001 -0.000 -16.803 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.802 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.025 0.000 0.010 0.025 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.063 0.016 0.000 -0.056 -0.003 0.000 0.000 -0.000 -0.002 0.001 0.000 0.000 3.202 0.000 0.000 -1.200 0.000 0.000 0.031 0.005 0.000 0.000 0.000 -0.010 0.063 0.000 3.047 -0.038 0.000 -1.074 0.039 0.000 0.000 0.028 -0.013 -0.005 -0.025 0.016 0.000 -0.038 3.191 0.000 0.039 -1.201 0.000 0.000 -0.017 -0.011 -0.007 0.000 0.000 -1.200 0.000 0.000 1.210 0.000 0.000 -0.024 -0.004 0.000 0.000 0.000 0.010 -0.056 0.000 -1.074 0.039 0.000 1.111 -0.041 0.000 0.000 -0.023 0.013 0.004 0.025 -0.003 0.000 0.039 -1.201 0.000 -0.041 1.223 0.000 0.000 0.014 0.010 0.008 0.000 0.000 0.031 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.004 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.028 -0.017 0.000 -0.023 0.014 0.000 0.000 0.006 0.001 -0.002 -0.000 -0.002 0.000 -0.013 -0.011 0.000 0.013 0.010 0.000 0.000 0.001 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.007 0.000 0.004 0.008 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908466 Edisp (eV): -12.29478 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.92750 1126.92750 1126.92750 Ewald -5171.74240 -8218.12594 -7109.36766 0.00001 -0.00013 381.84724 Hartree 6036.13823 3994.24855 4424.90139 0.00000 0.00000 269.59563 E(xc) -2508.53625 -2513.34384 -2509.43396 0.00003 0.00000 1.11528 Local -9120.57575 -4253.36417 -5567.47342 0.00025 0.00002 -636.09405 n-local -683.58075 -693.34804 -682.74920 0.00270 -0.00293 -2.42254 augment 156.94260 170.78995 155.38463 -0.00027 -0.00003 -0.22782 Kinetic 10178.10533 10401.50885 10175.57939 0.06571 -0.00032 -14.14368 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98169 -14.96419 -13.74380 0.00000 -0.00000 0.45213 ------------------------------------------------------------------------------------- Total -0.30317 0.32867 0.02486 0.00000 0.00000 0.12219 in kB -0.31701 0.34367 0.02600 0.00000 0.00000 0.12776 external pressure = 0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.25 direct lattice vectors reciprocal lattice vectors 19.933124590 0.000000000 -0.246341254 0.050228460 -0.062387314 0.004912464 9.966562295 8.014449843 -0.123170627 0.000000000 0.124774628 0.000000000 -0.939193006 0.000000000 9.602964279 0.001288492 0.000000000 0.104260530 length of vectors 19.934646722 12.789798328 9.648782641 0.080244672 0.124774628 0.104268491 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.201E-05 0.546E+02 0.125E+03 -.101E-04 -.549E+02 0.561E+00 0.000E+00 0.297E+00 -.475E-02 0.336E-07 0.303E-03 0.126E+03 -.201E-05 -.546E+02 -.125E+03 0.101E-04 0.549E+02 -.561E+00 0.000E+00 -.297E+00 0.475E-02 -.336E-07 -.303E-03 -.142E+03 -.331E-05 0.646E+02 0.142E+03 0.194E-04 -.648E+02 0.500E+00 -.169E-20 0.103E+00 -.162E-02 -.477E-07 -.856E-03 0.142E+03 0.331E-05 -.646E+02 -.142E+03 -.194E-04 0.648E+02 -.500E+00 0.169E-20 -.103E+00 0.162E-02 0.477E-07 0.856E-03 -.354E+02 -.733E+02 -.637E+02 0.348E+02 0.727E+02 0.642E+02 0.518E+00 0.521E+00 -.384E+00 -.654E-02 0.326E-03 0.591E-03 0.354E+02 -.733E+02 0.637E+02 -.348E+02 0.727E+02 -.642E+02 -.518E+00 0.521E+00 0.384E+00 0.654E-02 0.326E-03 -.591E-03 0.354E+02 0.733E+02 0.637E+02 -.348E+02 -.727E+02 -.642E+02 -.518E+00 -.521E+00 0.384E+00 0.654E-02 -.326E-03 -.591E-03 -.354E+02 0.733E+02 -.637E+02 0.348E+02 -.727E+02 0.642E+02 0.518E+00 -.521E+00 -.384E+00 -.654E-02 -.326E-03 0.591E-03 -.764E-12 -.234E-13 -.222E-11 -.220E-13 -.999E-14 0.806E-13 -.134E-23 0.000E+00 0.000E+00 0.128E-11 -.133E-11 0.239E-11 0.143E-13 0.703E-14 0.911E-14 -.411E-12 0.172E-13 -.376E-12 -.420E-23 0.000E+00 0.000E+00 -.239E-11 -.462E-13 0.118E-11 -.964E-14 0.142E-14 -.131E-13 -.741E-13 -.570E-13 0.241E-12 0.620E-24 0.000E+00 0.331E-23 0.973E-13 0.176E-12 0.737E-12 0.910E-12 0.317E-11 0.228E-11 -.478E-13 0.552E-13 0.234E-12 0.000E+00 0.000E+00 0.331E-23 -.184E-11 0.265E-11 0.158E-11 -.279E+00 0.442E-01 0.781E+00 0.284E+00 0.122E+00 -.108E+01 -.589E-02 -.152E+00 0.297E+00 -.157E-03 0.674E-04 -.484E-03 0.279E+00 0.442E-01 -.781E+00 -.284E+00 0.122E+00 0.108E+01 0.589E-02 -.152E+00 -.297E+00 0.157E-03 0.674E-04 0.484E-03 0.279E+00 -.442E-01 -.781E+00 -.284E+00 -.122E+00 0.108E+01 0.589E-02 0.152E+00 -.297E+00 0.157E-03 -.674E-04 0.484E-03 -.279E+00 -.442E-01 0.781E+00 0.284E+00 -.122E+00 -.108E+01 -.589E-02 0.152E+00 0.297E+00 -.157E-03 -.674E-04 -.484E-03 -.526E+02 0.594E+01 -.753E+01 0.517E+02 -.787E+01 0.793E+01 0.971E+00 0.196E+01 -.430E+00 -.354E-02 -.237E-03 -.248E-04 0.526E+02 0.594E+01 0.753E+01 -.517E+02 -.787E+01 -.793E+01 -.971E+00 0.196E+01 0.430E+00 0.354E-02 -.237E-03 0.248E-04 0.526E+02 -.594E+01 0.753E+01 -.517E+02 0.787E+01 -.793E+01 -.971E+00 -.196E+01 0.430E+00 0.354E-02 0.237E-03 0.248E-04 -.526E+02 -.594E+01 -.753E+01 0.517E+02 0.787E+01 0.793E+01 0.971E+00 -.196E+01 -.430E+00 -.354E-02 0.237E-03 -.248E-04 0.545E+02 -.657E+01 0.116E+02 -.571E+02 0.823E+01 -.116E+02 0.252E+01 -.166E+01 0.248E-01 0.457E-02 0.343E-02 0.601E-03 -.545E+02 -.657E+01 -.116E+02 0.571E+02 0.823E+01 0.116E+02 -.252E+01 -.166E+01 -.248E-01 -.457E-02 0.343E-02 -.601E-03 -.545E+02 0.657E+01 -.116E+02 0.571E+02 -.823E+01 0.116E+02 -.252E+01 0.166E+01 -.248E-01 -.457E-02 -.343E-02 -.601E-03 0.545E+02 0.657E+01 0.116E+02 -.571E+02 -.823E+01 -.116E+02 0.252E+01 0.166E+01 0.248E-01 0.457E-02 -.343E-02 0.601E-03 0.713E+01 -.576E-06 -.535E+02 -.748E+01 0.107E-04 0.537E+02 0.338E+00 -.271E-19 -.241E+00 0.294E-02 -.494E-07 -.170E-02 -.713E+01 0.576E-06 0.535E+02 0.748E+01 -.107E-04 -.537E+02 -.338E+00 0.271E-19 0.241E+00 -.294E-02 0.494E-07 0.170E-02 0.356E+02 -.603E-06 0.709E+02 -.361E+02 0.743E-05 -.713E+02 0.560E+00 0.000E+00 0.448E+00 -.399E-02 -.802E-08 -.273E-02 -.356E+02 0.603E-06 -.709E+02 0.361E+02 -.743E-05 0.713E+02 -.560E+00 0.000E+00 -.448E+00 0.399E-02 0.802E-08 0.273E-02 0.209E+02 -.816E+02 0.315E+02 -.211E+02 0.818E+02 -.320E+02 0.250E+00 -.136E+00 0.413E+00 -.205E-02 0.210E-03 -.356E-02 -.209E+02 -.816E+02 -.315E+02 0.211E+02 0.818E+02 0.320E+02 -.250E+00 -.136E+00 -.413E+00 0.205E-02 0.210E-03 0.356E-02 -.209E+02 0.816E+02 -.315E+02 0.211E+02 -.818E+02 0.320E+02 -.250E+00 0.136E+00 -.413E+00 0.205E-02 -.210E-03 0.356E-02 0.209E+02 0.816E+02 0.315E+02 -.211E+02 -.818E+02 -.320E+02 0.250E+00 0.136E+00 0.413E+00 -.205E-02 -.210E-03 -.356E-02 0.216E+02 -.230E+03 0.102E+03 -.314E+02 0.266E+03 -.122E+03 0.984E+01 -.353E+02 0.204E+02 -.797E-03 0.237E-02 -.844E-03 -.216E+02 -.230E+03 -.102E+03 0.314E+02 0.266E+03 0.122E+03 -.984E+01 -.353E+02 -.204E+02 0.797E-03 0.237E-02 0.844E-03 -.216E+02 0.230E+03 -.102E+03 0.314E+02 -.266E+03 0.122E+03 -.984E+01 0.353E+02 -.204E+02 0.797E-03 -.237E-02 0.844E-03 0.216E+02 0.230E+03 0.102E+03 -.314E+02 -.266E+03 -.122E+03 0.984E+01 0.353E+02 0.204E+02 -.797E-03 -.237E-02 -.844E-03 0.116E+02 0.235E+03 0.111E+03 -.201E+02 -.271E+03 -.134E+03 0.847E+01 0.360E+02 0.224E+02 0.535E-04 -.419E-02 -.531E-02 -.116E+02 0.235E+03 -.111E+03 0.201E+02 -.271E+03 0.134E+03 -.847E+01 0.360E+02 -.224E+02 -.535E-04 -.419E-02 0.531E-02 -.116E+02 -.235E+03 -.111E+03 0.201E+02 0.271E+03 0.134E+03 -.847E+01 -.360E+02 -.224E+02 -.535E-04 0.419E-02 0.531E-02 0.116E+02 -.235E+03 0.111E+03 -.201E+02 0.271E+03 -.134E+03 0.847E+01 -.360E+02 0.224E+02 0.535E-04 0.419E-02 -.531E-02 0.370E+02 0.175E+02 -.233E+03 -.514E+02 -.197E+02 0.274E+03 0.144E+02 0.214E+01 -.409E+02 -.478E-02 0.776E-03 0.447E-02 -.370E+02 0.175E+02 0.233E+03 0.514E+02 -.197E+02 -.274E+03 -.144E+02 0.214E+01 0.409E+02 0.478E-02 0.776E-03 -.447E-02 -.370E+02 -.175E+02 0.233E+03 0.514E+02 0.197E+02 -.274E+03 -.144E+02 -.214E+01 0.409E+02 0.478E-02 -.776E-03 -.447E-02 0.370E+02 -.175E+02 -.233E+03 -.514E+02 0.197E+02 0.274E+03 0.144E+02 -.214E+01 -.409E+02 -.478E-02 -.776E-03 0.447E-02 -.113E+02 -.203E+03 0.981E+02 0.302E+01 0.237E+03 -.114E+03 0.834E+01 -.341E+02 0.163E+02 -.362E-02 0.370E-02 0.189E-02 0.113E+02 -.203E+03 -.981E+02 -.302E+01 0.237E+03 0.114E+03 -.834E+01 -.341E+02 -.163E+02 0.362E-02 0.370E-02 -.189E-02 0.113E+02 0.203E+03 -.981E+02 -.302E+01 -.237E+03 0.114E+03 -.834E+01 0.341E+02 -.163E+02 0.362E-02 -.370E-02 -.189E-02 -.113E+02 0.203E+03 0.981E+02 0.302E+01 -.237E+03 -.114E+03 0.834E+01 0.341E+02 0.163E+02 -.362E-02 -.370E-02 0.189E-02 0.483E+01 0.193E+03 0.103E+03 -.151E+02 -.225E+03 -.119E+03 0.103E+02 0.319E+02 0.158E+02 -.154E-02 0.785E-02 0.754E-03 -.483E+01 0.193E+03 -.103E+03 0.151E+02 -.225E+03 0.119E+03 -.103E+02 0.319E+02 -.158E+02 0.154E-02 0.785E-02 -.754E-03 -.483E+01 -.193E+03 -.103E+03 0.151E+02 0.225E+03 0.119E+03 -.103E+02 -.319E+02 -.158E+02 0.154E-02 -.785E-02 -.754E-03 0.483E+01 -.193E+03 0.103E+03 -.151E+02 0.225E+03 -.119E+03 0.103E+02 -.319E+02 0.158E+02 -.154E-02 -.785E-02 0.754E-03 0.230E+02 -.179E+02 -.224E+03 -.357E+02 0.199E+02 0.263E+03 0.127E+02 -.195E+01 -.389E+02 -.305E-02 0.342E-02 -.349E-02 -.230E+02 -.179E+02 0.224E+03 0.357E+02 0.199E+02 -.263E+03 -.127E+02 -.195E+01 0.389E+02 0.305E-02 0.342E-02 0.349E-02 -.230E+02 0.179E+02 0.224E+03 0.357E+02 -.199E+02 -.263E+03 -.127E+02 0.195E+01 0.389E+02 0.305E-02 -.342E-02 0.349E-02 0.230E+02 0.179E+02 -.224E+03 -.357E+02 -.199E+02 0.263E+03 0.127E+02 0.195E+01 -.389E+02 -.305E-02 -.342E-02 -.349E-02 -.246E+03 -.464E+02 -.146E+02 0.286E+03 0.527E+02 0.188E+02 -.403E+02 -.637E+01 -.420E+01 -.239E-02 -.388E-02 -.134E-02 0.246E+03 -.464E+02 0.146E+02 -.286E+03 0.527E+02 -.188E+02 0.403E+02 -.637E+01 0.420E+01 0.239E-02 -.388E-02 0.134E-02 0.246E+03 0.464E+02 0.146E+02 -.286E+03 -.527E+02 -.188E+02 0.403E+02 0.637E+01 0.420E+01 0.239E-02 0.388E-02 0.134E-02 -.246E+03 0.464E+02 -.146E+02 0.286E+03 -.527E+02 0.188E+02 -.403E+02 0.637E+01 -.420E+01 -.239E-02 0.388E-02 -.134E-02 -.281E+03 0.177E+02 -.173E+01 0.328E+03 -.197E+02 0.273E+01 -.469E+02 0.200E+01 -.103E+01 -.170E-01 0.458E-02 -.113E-02 0.281E+03 0.177E+02 0.173E+01 -.328E+03 -.197E+02 -.273E+01 0.469E+02 0.200E+01 0.103E+01 0.170E-01 0.458E-02 0.113E-02 0.281E+03 -.177E+02 0.173E+01 -.328E+03 0.197E+02 -.273E+01 0.469E+02 -.200E+01 0.103E+01 0.170E-01 -.458E-02 0.113E-02 -.281E+03 -.177E+02 -.173E+01 0.328E+03 0.197E+02 0.273E+01 -.469E+02 -.200E+01 -.103E+01 -.170E-01 -.458E-02 -.113E-02 -.124E+02 0.635E-05 -.124E+03 -.331E+01 0.224E-05 0.920E+02 0.157E+02 0.000E+00 0.316E+02 0.324E-02 0.177E-07 -.304E-03 0.124E+02 -.635E-05 0.124E+03 0.331E+01 -.224E-05 -.920E+02 -.157E+02 0.000E+00 -.316E+02 -.324E-02 -.177E-07 0.304E-03 -.734E+00 0.386E-05 -.109E+03 -.304E+01 -.439E-06 0.755E+02 0.376E+01 0.271E-19 0.330E+02 0.942E-03 0.431E-07 -.135E-03 0.734E+00 -.386E-05 0.109E+03 0.304E+01 0.439E-06 -.755E+02 -.376E+01 -.271E-19 -.330E+02 -.942E-03 -.431E-07 0.135E-03 0.279E+02 0.527E+02 -.238E+01 -.323E+02 -.208E+02 -.762E+01 0.443E+01 -.319E+02 0.100E+02 -.640E-02 0.123E-02 -.278E-02 -.279E+02 0.527E+02 0.238E+01 0.323E+02 -.208E+02 0.762E+01 -.443E+01 -.319E+02 -.100E+02 0.640E-02 0.123E-02 0.278E-02 -.279E+02 -.527E+02 0.238E+01 0.323E+02 0.208E+02 0.762E+01 -.443E+01 0.319E+02 -.100E+02 0.640E-02 -.123E-02 0.278E-02 0.279E+02 -.527E+02 -.238E+01 -.323E+02 0.208E+02 -.762E+01 0.443E+01 0.319E+02 0.100E+02 -.640E-02 -.123E-02 -.278E-02 0.197E+02 -.108E+03 0.155E+03 -.549E+02 0.101E+03 -.173E+03 0.352E+02 0.649E+01 0.182E+02 -.267E-02 0.122E-02 -.371E-02 -.197E+02 -.108E+03 -.155E+03 0.549E+02 0.101E+03 0.173E+03 -.352E+02 0.649E+01 -.182E+02 0.267E-02 0.122E-02 0.371E-02 -.197E+02 0.108E+03 -.155E+03 0.549E+02 -.101E+03 0.173E+03 -.352E+02 -.649E+01 -.182E+02 0.267E-02 -.122E-02 0.371E-02 0.197E+02 0.108E+03 0.155E+03 -.549E+02 -.101E+03 -.173E+03 0.352E+02 -.649E+01 0.182E+02 -.267E-02 -.122E-02 -.371E-02 0.208E+02 0.956E+02 0.126E+03 -.568E+02 -.818E+02 -.130E+03 0.360E+02 -.139E+02 0.456E+01 -.320E-02 0.127E-01 0.501E-02 -.208E+02 0.956E+02 -.126E+03 0.568E+02 -.818E+02 0.130E+03 -.360E+02 -.139E+02 -.456E+01 0.321E-02 0.127E-01 -.501E-02 -.208E+02 -.956E+02 -.126E+03 0.568E+02 0.818E+02 0.130E+03 -.360E+02 0.139E+02 -.456E+01 0.320E-02 -.127E-01 -.501E-02 0.208E+02 -.956E+02 0.126E+03 -.568E+02 0.818E+02 -.130E+03 0.360E+02 0.139E+02 0.456E+01 -.321E-02 -.127E-01 0.501E-02 -.175E+02 0.334E+02 -.277E+02 0.393E+02 -.115E+02 0.408E+02 -.217E+02 -.220E+02 -.131E+02 -.648E-02 0.932E-03 -.361E-02 0.175E+02 0.334E+02 0.277E+02 -.393E+02 -.115E+02 -.408E+02 0.217E+02 -.220E+02 0.131E+02 0.648E-02 0.932E-03 0.361E-02 0.175E+02 -.334E+02 0.277E+02 -.393E+02 0.115E+02 -.408E+02 0.217E+02 0.220E+02 0.131E+02 0.648E-02 -.932E-03 0.361E-02 -.175E+02 -.334E+02 -.277E+02 0.393E+02 0.115E+02 0.408E+02 -.217E+02 0.220E+02 -.131E+02 -.648E-02 -.932E-03 -.361E-02 0.345E+02 0.437E-05 -.537E+02 -.628E+02 -.103E-05 0.308E+02 0.283E+02 0.000E+00 0.230E+02 -.164E-02 0.435E-07 0.271E-02 -.345E+02 -.437E-05 0.537E+02 0.628E+02 0.103E-05 -.308E+02 -.283E+02 0.000E+00 -.230E+02 0.164E-02 -.435E-07 -.271E-02 -.745E+02 0.675E-06 -.332E+02 0.825E+02 0.113E-06 0.343E+02 -.792E+01 -.529E-22 -.107E+01 -.369E-03 -.142E-07 -.347E-03 0.745E+02 -.675E-06 0.332E+02 -.825E+02 -.113E-06 -.343E+02 0.792E+01 0.529E-22 0.107E+01 0.369E-03 0.142E-07 0.347E-03 0.272E+02 0.335E-06 -.960E+02 -.307E+02 0.435E-06 0.104E+03 0.360E+01 0.000E+00 -.768E+01 0.391E-03 -.149E-07 -.114E-03 -.272E+02 -.335E-06 0.960E+02 0.307E+02 -.435E-06 -.104E+03 -.360E+01 0.000E+00 0.768E+01 -.391E-03 0.149E-07 0.114E-03 -.531E+02 0.310E-06 -.394E+02 0.598E+02 0.454E-07 0.423E+02 -.674E+01 0.000E+00 -.290E+01 -.592E-03 -.424E-08 -.154E-03 0.531E+02 -.310E-06 0.394E+02 -.598E+02 -.454E-07 -.423E+02 0.674E+01 0.000E+00 0.290E+01 0.592E-03 0.424E-08 0.154E-03 0.487E+02 -.108E-06 -.892E+02 -.540E+02 0.148E-06 0.958E+02 0.527E+01 0.000E+00 -.661E+01 0.445E-04 -.192E-09 0.899E-04 -.487E+02 0.108E-06 0.892E+02 0.540E+02 -.148E-06 -.958E+02 -.527E+01 0.000E+00 0.661E+01 -.445E-04 0.191E-09 -.899E-04 -.350E+02 0.278E+02 -.494E+02 0.393E+02 -.298E+02 0.547E+02 -.432E+01 0.195E+01 -.523E+01 -.673E-04 0.811E-04 0.127E-03 0.350E+02 0.278E+02 0.494E+02 -.393E+02 -.298E+02 -.547E+02 0.432E+01 0.195E+01 0.523E+01 0.674E-04 0.811E-04 -.127E-03 0.350E+02 -.278E+02 0.494E+02 -.393E+02 0.298E+02 -.547E+02 0.432E+01 -.195E+01 0.523E+01 0.673E-04 -.811E-04 -.127E-03 -.350E+02 -.278E+02 -.494E+02 0.393E+02 0.298E+02 0.547E+02 -.432E+01 -.195E+01 -.523E+01 -.674E-04 -.811E-04 0.127E-03 0.424E+02 0.647E+02 0.197E+02 -.466E+02 -.708E+02 -.216E+02 0.425E+01 0.607E+01 0.193E+01 -.521E-03 0.537E-03 -.169E-03 -.424E+02 0.647E+02 -.197E+02 0.466E+02 -.708E+02 0.216E+02 -.425E+01 0.607E+01 -.193E+01 0.521E-03 0.537E-03 0.169E-03 -.424E+02 -.647E+02 -.197E+02 0.466E+02 0.708E+02 0.216E+02 -.425E+01 -.607E+01 -.193E+01 0.521E-03 -.537E-03 0.169E-03 0.424E+02 -.647E+02 0.197E+02 -.466E+02 0.708E+02 -.216E+02 0.425E+01 -.607E+01 0.193E+01 -.521E-03 -.537E-03 -.169E-03 -.628E+02 -.185E+02 0.469E+02 0.698E+02 0.182E+02 -.505E+02 -.696E+01 0.385E+00 0.361E+01 -.997E-03 -.255E-03 -.377E-03 0.628E+02 -.185E+02 -.469E+02 -.698E+02 0.182E+02 0.505E+02 0.696E+01 0.385E+00 -.361E+01 0.997E-03 -.255E-03 0.377E-03 0.628E+02 0.185E+02 -.469E+02 -.698E+02 -.182E+02 0.505E+02 0.696E+01 -.385E+00 -.361E+01 0.997E-03 0.255E-03 0.377E-03 -.628E+02 0.185E+02 0.469E+02 0.698E+02 -.182E+02 -.505E+02 -.696E+01 -.385E+00 0.361E+01 -.997E-03 0.255E-03 -.377E-03 -.193E+02 -.456E+02 -.242E+02 0.206E+02 0.491E+02 0.311E+02 -.130E+01 -.353E+01 -.689E+01 -.647E-03 0.941E-04 -.413E-03 0.193E+02 -.456E+02 0.242E+02 -.206E+02 0.491E+02 -.311E+02 0.130E+01 -.353E+01 0.689E+01 0.647E-03 0.941E-04 0.413E-03 0.193E+02 0.456E+02 0.242E+02 -.206E+02 -.491E+02 -.311E+02 0.130E+01 0.353E+01 0.689E+01 0.647E-03 -.941E-04 0.413E-03 -.193E+02 0.456E+02 -.242E+02 0.206E+02 -.491E+02 0.311E+02 -.130E+01 0.353E+01 -.689E+01 -.647E-03 -.941E-04 -.413E-03 -.534E+02 0.290E+02 0.656E+02 0.592E+02 -.300E+02 -.717E+02 -.571E+01 0.907E+00 0.607E+01 -.155E-03 0.988E-03 0.201E-03 0.534E+02 0.290E+02 -.656E+02 -.592E+02 -.300E+02 0.717E+02 0.571E+01 0.907E+00 -.607E+01 0.155E-03 0.988E-03 -.201E-03 0.534E+02 -.290E+02 -.656E+02 -.592E+02 0.300E+02 0.717E+02 0.571E+01 -.907E+00 -.607E+01 0.155E-03 -.988E-03 -.201E-03 -.534E+02 -.290E+02 0.656E+02 0.592E+02 0.300E+02 -.717E+02 -.571E+01 -.907E+00 0.607E+01 -.155E-03 -.988E-03 0.201E-03 -.282E+02 0.485E+02 -.231E+02 0.306E+02 -.524E+02 0.296E+02 -.241E+01 0.385E+01 -.648E+01 -.462E-03 0.106E-02 0.523E-03 0.282E+02 0.485E+02 0.231E+02 -.306E+02 -.524E+02 -.296E+02 0.241E+01 0.385E+01 0.648E+01 0.462E-03 0.106E-02 -.523E-03 0.282E+02 -.485E+02 0.231E+02 -.306E+02 0.524E+02 -.296E+02 0.241E+01 -.385E+01 0.648E+01 0.462E-03 -.106E-02 -.523E-03 -.282E+02 -.485E+02 -.231E+02 0.306E+02 0.524E+02 0.296E+02 -.241E+01 -.385E+01 -.648E+01 -.462E-03 -.106E-02 0.523E-03 -.266E+01 0.803E+02 -.230E+01 0.336E+01 -.880E+02 0.163E+01 -.720E+00 0.769E+01 0.659E+00 -.434E-03 0.131E-03 -.227E-03 0.266E+01 0.803E+02 0.230E+01 -.336E+01 -.880E+02 -.163E+01 0.720E+00 0.769E+01 -.659E+00 0.434E-03 0.131E-03 0.227E-03 0.266E+01 -.803E+02 0.230E+01 -.336E+01 0.880E+02 -.163E+01 0.720E+00 -.769E+01 -.659E+00 0.434E-03 -.131E-03 0.227E-03 -.266E+01 -.803E+02 -.230E+01 0.336E+01 0.880E+02 0.163E+01 -.720E+00 -.769E+01 0.659E+00 -.434E-03 -.131E-03 -.227E-03 0.467E+02 -.113E+02 0.215E+02 -.535E+02 0.131E+02 -.253E+02 0.679E+01 -.184E+01 0.380E+01 -.791E-03 0.273E-03 -.313E-04 -.467E+02 -.113E+02 -.215E+02 0.535E+02 0.131E+02 0.253E+02 -.679E+01 -.184E+01 -.380E+01 0.791E-03 0.273E-03 0.313E-04 -.467E+02 0.113E+02 -.215E+02 0.535E+02 -.131E+02 0.253E+02 -.679E+01 0.184E+01 -.380E+01 0.791E-03 -.273E-03 0.313E-04 0.467E+02 0.113E+02 0.215E+02 -.535E+02 -.131E+02 -.253E+02 0.679E+01 0.184E+01 0.380E+01 -.791E-03 -.273E-03 -.313E-04 -.596E+02 0.719E-06 0.150E+02 0.667E+02 -.125E-05 -.175E+02 -.710E+01 -.424E-21 0.243E+01 -.449E-03 0.703E-08 0.163E-03 0.596E+02 -.719E-06 -.150E+02 -.667E+02 0.125E-05 0.175E+02 0.710E+01 0.424E-21 -.243E+01 0.449E-03 -.703E-08 -.163E-03 0.132E+02 -.197E-08 -.803E+02 -.137E+02 -.965E-07 0.884E+02 0.410E+00 0.424E-21 -.814E+01 -.573E-03 0.136E-07 -.105E-03 -.132E+02 0.197E-08 0.803E+02 0.137E+02 0.965E-07 -.884E+02 -.410E+00 -.424E-21 0.814E+01 0.573E-03 -.136E-07 0.105E-03 ----------------------------------------------------------------------------------------------- 0.147E-10 0.734E-10 0.182E-09 0.373E-12 -.653E-12 -.426E-13 0.169E-13 -.142E-13 -.178E-14 -.187E-10 -.198E-10 0.512E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45558 -0.00000 3.87066 -0.001107 0.000000 -0.001255 5.53835 -0.00000 5.48596 0.001107 0.000000 0.001255 2.91309 -0.00000 8.86540 0.003647 0.000000 0.007975 16.08085 -0.00000 0.49122 -0.003647 0.000000 -0.007975 23.03670 4.92428 7.78385 0.003055 0.000316 -0.000739 15.89036 4.92428 1.32643 -0.003055 0.000316 0.000739 5.92380 3.09017 1.44960 -0.003055 -0.000316 0.000739 13.07013 3.09017 7.90702 0.003055 -0.000316 -0.000739 9.49697 -0.00000 4.67831 0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51368 4.00722 4.73990 0.000000 0.000000 -0.000000 14.48025 4.00722 4.61673 0.000000 0.000000 -0.000000 19.73445 4.01327 2.13142 -0.000901 -0.004201 -0.000773 19.19261 4.01327 6.97887 0.000901 -0.004201 0.000773 9.22605 4.00118 7.10204 0.000901 0.004201 0.000773 9.76789 4.00118 2.25459 -0.000901 0.004201 -0.000773 21.36445 5.26613 4.69874 0.003454 0.017482 -0.008015 17.56261 5.26613 4.41154 -0.003454 0.017482 0.008015 7.59605 2.74832 4.53471 -0.003454 -0.017482 0.008015 11.39788 2.74832 4.82191 0.003454 -0.017482 -0.008015 17.06513 2.75412 9.27323 -0.036859 -0.009383 0.006510 21.86193 2.75412 -0.16295 0.036859 -0.009383 -0.006510 11.89536 5.26032 -0.03978 0.036859 0.009383 -0.006510 7.09857 5.26032 9.39640 -0.036859 0.009383 0.006510 3.93685 -0.00000 2.53457 -0.005937 -0.000000 0.003308 15.05708 -0.00000 6.82205 0.005937 0.000000 -0.003308 2.22956 -0.00000 5.75099 0.009135 0.000000 0.010541 16.76437 -0.00000 3.60563 -0.009135 0.000000 -0.010541 23.47533 6.21891 0.99913 -0.004875 0.000358 -0.002506 15.45173 6.21891 8.11115 0.004875 0.000358 0.002506 5.48517 1.79554 8.23432 0.004875 -0.000358 0.002506 13.50877 1.79554 1.12230 -0.004875 -0.000358 -0.002506 20.46544 3.86430 8.56432 -0.006124 0.012779 -0.003842 18.46161 3.86430 0.54596 0.006124 0.012779 0.003842 8.49505 4.15015 0.66913 0.006124 -0.012779 0.003842 10.49888 4.15015 8.68749 -0.006124 -0.012779 -0.003842 20.96284 4.16355 3.79885 0.004269 -0.016241 0.002103 17.96421 4.16355 5.31143 -0.004269 -0.016241 -0.002103 7.99765 3.85090 5.43460 -0.004269 0.016241 -0.002103 10.99628 3.85090 3.92202 0.004269 0.016241 0.002103 20.77727 5.07449 6.03961 0.009503 0.001840 0.001844 18.14979 5.07449 3.07068 -0.009503 0.001840 -0.001844 8.18322 2.93996 3.19385 -0.009503 -0.001840 -0.001844 10.81071 2.93996 6.16278 0.009503 -0.001840 0.001844 20.92221 6.58182 4.11297 -0.013990 0.012093 0.006441 18.00485 6.58182 4.99732 0.013990 0.012093 -0.006441 8.03828 1.43263 5.12049 0.013990 -0.012093 -0.006441 10.95565 1.43263 4.23614 -0.013990 -0.012093 0.006441 20.39912 1.45313 8.86576 -0.007587 -0.012783 0.005501 18.52794 1.45313 0.24452 0.007587 -0.012783 -0.005501 8.56137 6.56132 0.36769 0.007587 0.012783 -0.005501 10.43256 6.56132 8.98893 -0.007587 0.012783 0.005501 21.32541 2.96092 1.21268 0.013302 -0.007508 0.000467 17.60164 2.96092 7.89760 -0.013302 -0.007508 -0.000467 7.63508 5.05353 8.02077 -0.013302 0.007508 -0.000467 11.35885 5.05353 1.33585 0.013302 0.007508 0.000467 22.85149 5.33863 4.80814 -0.009723 -0.012424 0.006019 16.07557 5.33863 4.30214 0.009723 -0.012424 -0.006019 6.10900 2.67582 4.42531 0.009723 0.012424 -0.006019 12.88493 2.67582 4.93131 -0.009723 0.012424 0.006019 3.39913 2.68825 0.10095 -0.033318 0.004063 0.014469 15.59480 2.68825 9.25567 0.033318 0.004063 -0.014469 25.56136 5.32620 9.13250 0.033318 -0.004063 -0.014469 13.36570 5.32620 -0.02222 -0.033318 -0.004063 0.014469 0.78609 -0.00000 1.92239 -0.010854 -0.000000 0.010252 18.20784 -0.00000 7.43423 0.010854 0.000000 -0.010252 10.01672 -0.00000 6.64214 -0.020259 0.000000 -0.016222 8.97721 -0.00000 2.71448 0.020259 -0.000000 0.016222 3.64762 2.72351 6.11062 0.003167 0.008448 0.003678 15.34631 2.72351 3.24601 -0.003167 0.008448 -0.003678 25.31287 5.29094 3.12284 -0.003167 -0.008448 -0.003678 13.61418 5.29094 5.98744 0.003167 -0.008448 0.003678 20.46755 5.83607 1.46703 -0.002211 -0.000518 0.001760 18.45950 5.83607 7.64325 0.002211 -0.000518 -0.001760 8.49294 2.17838 7.76642 0.002211 0.000518 -0.001760 10.50099 2.17838 1.59020 -0.002211 0.000518 0.001760 19.82569 2.16910 6.23639 -0.013841 0.019496 -0.015064 19.10137 2.16910 2.87389 0.013841 0.019496 0.015064 9.13481 5.84535 2.99706 0.013841 -0.019496 0.015064 9.85912 5.84535 6.35956 -0.013841 -0.019496 -0.015064 3.61606 3.00334 3.18791 -0.018039 -0.008937 -0.010247 15.37787 3.00334 6.16872 0.018039 -0.008937 0.010247 25.34443 5.01111 6.04555 0.018039 0.008937 0.010247 13.58263 5.01111 3.06473 -0.018039 0.008937 -0.010247 12.27311 -0.00000 7.94407 0.027128 0.000000 0.007641 6.72082 -0.00000 1.41255 -0.027128 -0.000000 -0.007641 1.75903 -0.00000 2.06857 -0.001592 0.000000 0.009966 17.23490 -0.00000 7.28805 0.001592 0.000000 -0.009966 0.38457 -0.00000 2.80727 -0.024455 0.000000 -0.005895 18.60936 -0.00000 6.54935 0.024455 0.000000 0.005895 10.92905 -0.00000 7.05059 0.010112 0.000000 -0.002129 8.06488 -0.00000 2.30603 -0.010112 0.000000 0.002129 9.41511 -0.00000 7.40485 0.000179 0.000000 0.007483 9.57882 -0.00000 1.95177 -0.000179 0.000000 -0.007483 4.25792 2.42291 6.85143 -0.000753 0.003455 0.002511 14.73601 2.42291 2.50519 0.000753 0.003455 -0.002511 24.70257 5.59154 2.38202 0.000753 -0.003455 -0.002511 14.22449 5.59154 6.72826 -0.000753 -0.003455 0.002511 3.11058 1.92500 5.87027 0.004268 0.001986 0.010457 15.88335 1.92500 3.48636 -0.004268 0.001986 -0.010457 25.84991 6.08945 3.36319 -0.004268 -0.001986 -0.010457 13.07714 6.08945 5.74710 0.004268 -0.001986 0.010457 21.35560 5.79035 1.03448 -0.005472 0.005451 0.013721 17.57146 5.79035 8.07581 0.005472 0.005451 -0.013721 7.60490 2.22410 8.19898 0.005472 -0.005451 -0.013721 11.38903 2.22410 1.15765 -0.005472 -0.005451 0.013721 20.65335 6.27682 2.33226 0.003103 -0.004627 -0.007473 18.27371 6.27682 6.77802 -0.003103 -0.004627 0.007473 8.30715 1.73763 6.90120 -0.003103 0.004627 0.007473 10.68679 1.73763 2.45543 0.003103 0.004627 -0.007473 20.50594 2.06054 5.54686 0.013489 0.013122 -0.010605 18.42111 2.06054 3.56342 -0.013489 0.013122 0.010605 8.45455 5.95391 3.68659 -0.013489 -0.013122 0.010605 10.53938 5.95391 5.67004 0.013489 -0.013122 -0.010605 20.14946 1.68516 7.03443 0.027281 -0.004308 0.009439 18.77760 1.68516 2.07585 -0.027281 -0.004308 -0.009439 8.81103 6.32929 2.19902 -0.027281 0.004308 -0.009439 10.18290 6.32929 7.15760 0.027281 0.004308 0.009439 3.69928 2.02159 3.09810 0.003960 0.003406 0.004070 15.29465 2.02159 6.25852 -0.003960 0.003406 -0.004070 25.26122 5.99286 6.13535 -0.003960 -0.003406 -0.004070 13.66584 5.99286 2.97493 0.003960 -0.003406 0.004070 22.70890 3.21835 2.47074 0.010196 -0.002775 0.009060 16.21816 3.21835 6.63954 -0.010196 -0.002775 -0.009060 6.25159 4.79610 6.76272 -0.010196 0.002775 -0.009060 12.74234 4.79610 2.59391 0.010196 0.002775 0.009060 13.22093 -0.00000 7.65026 -0.001325 0.000000 -0.018197 5.77300 -0.00000 1.70636 0.001325 0.000000 0.018197 12.25015 -0.00000 8.92458 -0.003718 0.000000 -0.001135 6.74378 -0.00000 0.43205 0.003718 0.000000 0.001135 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8304987424 eV energy without entropy= -689.8304987424 energy(sigma->0) = -689.83049874 d Force = 0.7411532E-04[ 0.530E-05, 0.143E-03] d Energy = 0.8532849E-04-0.112E-04 d Force = 0.4005579E-01[ 0.398E-01, 0.404E-01] d Ewald = 0.1037853E-02 0.390E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.2393255E-04 (-0.5578784E-02) number of electron 560.0000006 magnetization augmentation part 35.0875428 magnetization free energy = -0.677535750481E+03 energy without entropy= -0.677535750481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.7715569E-04 (-0.1263784E-03) number of electron 560.0000006 magnetization augmentation part 35.0878037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0027 1.0027 free energy = -0.677535827636E+03 energy without entropy= -0.677535827636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1652984E-04 (-0.5459199E-05) number of electron 560.0000006 magnetization augmentation part 35.0879385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4776 1.0928 1.8623 free energy = -0.677535811107E+03 energy without entropy= -0.677535811107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.6003072E-05 (-0.2176224E-05) number of electron 560.0000006 magnetization augmentation part 35.0879385 magnetization free energy = -0.677535805104E+03 energy without entropy= -0.677535805104E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5532 2 -35.5532 3 -35.1930 4 -35.1930 5 -35.0966 6 -35.0966 7 -35.0966 8 -35.0966 9 -39.1498 10 -39.2286 11 -39.0863 12 -39.0863 13 -39.0826 14 -39.0826 15 -39.0826 16 -39.0826 17 -95.1497 18 -95.1497 19 -95.1497 20 -95.1497 21 -94.8911 22 -94.8911 23 -94.8911 24 -94.8911 25 -93.8960 26 -93.8960 27 -93.3916 28 -93.3916 29 -93.2582 30 -93.2582 31 -93.2582 32 -93.2582 33 -74.4530 34 -74.4530 35 -74.4530 36 -74.4530 37 -74.6417 38 -74.6417 39 -74.6417 40 -74.6417 41 -74.6421 42 -74.6421 43 -74.6421 44 -74.6421 45 -74.8253 46 -74.8253 47 -74.8253 48 -74.8253 49 -74.6396 50 -74.6396 51 -74.6396 52 -74.6396 53 -74.5435 54 -74.5435 55 -74.5435 56 -74.5435 57 -74.7229 58 -74.7229 59 -74.7229 60 -74.7229 61 -74.2135 62 -74.2135 63 -74.2135 64 -74.2135 65 -75.2288 66 -75.2288 67 -74.8948 68 -74.8948 69 -75.1297 70 -75.1297 71 -75.1297 72 -75.1297 73 -74.8932 74 -74.8932 75 -74.8932 76 -74.8932 77 -75.3027 78 -75.3027 79 -75.3027 80 -75.3027 81 -75.1730 82 -75.1730 83 -75.1730 84 -75.1730 85 -75.0828 86 -75.0828 87 -38.7448 88 -38.7448 89 -39.1223 90 -39.1223 91 -38.0378 92 -38.0378 93 -38.9787 94 -38.9787 95 -38.2810 96 -38.2810 97 -38.2810 98 -38.2810 99 -38.6000 100 -38.6000 101 -38.6000 102 -38.6000 103 -38.2960 104 -38.2960 105 -38.2960 106 -38.2960 107 -38.5262 108 -38.5262 109 -38.5262 110 -38.5262 111 -39.0652 112 -39.0652 113 -39.0652 114 -39.0652 115 -38.7405 116 -38.7405 117 -38.7405 118 -38.7405 119 -38.6613 120 -38.6613 121 -38.6613 122 -38.6613 123 -38.5236 124 -38.5236 125 -38.5236 126 -38.5236 127 -38.5929 128 -38.5929 129 -38.7510 130 -38.7510 E-fermi : -0.2748 XC(G=0): -8.5167 alpha+bet : -7.6890 Fermi energy: -0.2747550395 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2689 2.00000 2 -28.2689 2.00000 3 -27.9255 2.00000 4 -27.9254 2.00000 5 -27.8245 2.00000 6 -27.8244 2.00000 7 -27.8184 2.00000 8 -27.8183 2.00000 9 -23.5734 2.00000 10 -23.5646 2.00000 11 -23.5092 2.00000 12 -23.5062 2.00000 13 -23.2881 2.00000 14 -23.2823 2.00000 15 -23.2270 2.00000 16 -23.2225 2.00000 17 -20.0907 2.00000 18 -20.0689 2.00000 19 -20.0112 2.00000 20 -19.9965 2.00000 21 -19.9528 2.00000 22 -19.9285 2.00000 23 -19.9282 2.00000 24 -19.9272 2.00000 25 -19.8554 2.00000 26 -19.8442 2.00000 27 -19.8399 2.00000 28 -19.8354 2.00000 29 -19.7375 2.00000 30 -19.7341 2.00000 31 -19.7090 2.00000 32 -19.7036 2.00000 33 -19.6968 2.00000 34 -19.6848 2.00000 35 -19.6768 2.00000 36 -19.6715 2.00000 37 -19.4332 2.00000 38 -19.3891 2.00000 39 -19.3862 2.00000 40 -19.3761 2.00000 41 -19.3375 2.00000 42 -19.3363 2.00000 43 -19.3234 2.00000 44 -19.3192 2.00000 45 -19.3002 2.00000 46 -19.2964 2.00000 47 -19.2402 2.00000 48 -19.2310 2.00000 49 -19.2124 2.00000 50 -19.1692 2.00000 51 -19.1356 2.00000 52 -19.1158 2.00000 53 -19.1121 2.00000 54 -19.0989 2.00000 55 -19.0535 2.00000 56 -19.0508 2.00000 57 -19.0496 2.00000 58 -19.0332 2.00000 59 -18.9936 2.00000 60 -18.9714 2.00000 61 -18.9346 2.00000 62 -18.9095 2.00000 63 -13.5435 2.00000 64 -13.5421 2.00000 65 -13.0075 2.00000 66 -13.0013 2.00000 67 -12.9609 2.00000 68 -12.9579 2.00000 69 -12.8689 2.00000 70 -12.8656 2.00000 71 -11.7712 2.00000 72 -11.7712 2.00000 73 -11.7679 2.00000 74 -11.7662 2.00000 75 -11.7420 2.00000 76 -11.7418 2.00000 77 -11.4575 2.00000 78 -11.4542 2.00000 79 -11.4283 2.00000 80 -11.4246 2.00000 81 -11.4179 2.00000 82 -11.4174 2.00000 83 -11.3971 2.00000 84 -11.3915 2.00000 85 -11.3675 2.00000 86 -11.3633 2.00000 87 -11.3382 2.00000 88 -11.3345 2.00000 89 -11.3118 2.00000 90 -11.3087 2.00000 91 -11.3076 2.00000 92 -11.3076 2.00000 93 -11.2962 2.00000 94 -11.2947 2.00000 95 -9.6187 2.00000 96 -9.4521 2.00000 97 -9.4141 2.00000 98 -9.2843 2.00000 99 -9.2469 2.00000 100 -9.0458 2.00000 101 -9.0355 2.00000 102 -8.8831 2.00000 103 -8.1275 2.00000 104 -8.0092 2.00000 105 -7.9048 2.00000 106 -7.8856 2.00000 107 -7.8638 2.00000 108 -7.8531 2.00000 109 -7.7958 2.00000 110 -7.7948 2.00000 111 -7.7529 2.00000 112 -7.6834 2.00000 113 -7.6665 2.00000 114 -7.6558 2.00000 115 -7.6186 2.00000 116 -7.5895 2.00000 117 -7.5794 2.00000 118 -7.5528 2.00000 119 -7.5093 2.00000 120 -7.5052 2.00000 121 -7.4398 2.00000 122 -7.3612 2.00000 123 -7.3512 2.00000 124 -7.2351 2.00000 125 -7.1579 2.00000 126 -7.1553 2.00000 127 -7.1241 2.00000 128 -7.0564 2.00000 129 -6.9450 2.00000 130 -6.9063 2.00000 131 -6.8086 2.00000 132 -6.8001 2.00000 133 -6.7583 2.00000 134 -6.7492 2.00000 135 -6.7017 2.00000 136 -6.6574 2.00000 137 -6.5705 2.00000 138 -6.5447 2.00000 139 -6.5351 2.00000 140 -6.4245 2.00000 141 -6.4126 2.00000 142 -6.4009 2.00000 143 -6.2743 2.00000 144 -6.2669 2.00000 145 -6.1213 2.00000 146 -6.1177 2.00000 147 -5.9288 2.00000 148 -5.8894 2.00000 149 -5.5269 2.00000 150 -5.4896 2.00000 151 -5.3532 2.00000 152 -5.3320 2.00000 153 -5.1244 2.00000 154 -5.0895 2.00000 155 -5.0720 2.00000 156 -5.0138 2.00000 157 -4.9998 2.00000 158 -4.8421 2.00000 159 -4.7394 2.00000 160 -4.7156 2.00000 161 -4.7031 2.00000 162 -4.6072 2.00000 163 -4.5854 2.00000 164 -4.5432 2.00000 165 -4.5043 2.00000 166 -4.4780 2.00000 167 -4.3234 2.00000 168 -4.3077 2.00000 169 -3.9568 2.00000 170 -3.8753 2.00000 171 -3.8458 2.00000 172 -3.8015 2.00000 173 -3.7782 2.00000 174 -3.7563 2.00000 175 -3.6737 2.00000 176 -3.6428 2.00000 177 -3.6331 2.00000 178 -3.6087 2.00000 179 -3.5659 2.00000 180 -3.5183 2.00000 181 -3.4335 2.00000 182 -3.4327 2.00000 183 -3.4300 2.00000 184 -3.3995 2.00000 185 -3.3586 2.00000 186 -3.3446 2.00000 187 -3.3146 2.00000 188 -3.2904 2.00000 189 -3.2868 2.00000 190 -3.2624 2.00000 191 -3.1981 2.00000 192 -3.1585 2.00000 193 -3.1357 2.00000 194 -3.1117 2.00000 195 -3.0833 2.00000 196 -3.0077 2.00000 197 -3.0048 2.00000 198 -2.9861 2.00000 199 -2.9721 2.00000 200 -2.9197 2.00000 201 -2.9047 2.00000 202 -2.8260 2.00000 203 -2.7784 2.00000 204 -2.7649 2.00000 205 -2.7567 2.00000 206 -2.7294 2.00000 207 -2.7065 2.00000 208 -2.6893 2.00000 209 -2.5769 2.00000 210 -2.5613 2.00000 211 -2.4612 2.00000 212 -2.4328 2.00000 213 -2.4214 2.00000 214 -2.4179 2.00000 215 -2.3463 2.00000 216 -2.3229 2.00000 217 -2.3135 2.00000 218 -2.2689 2.00000 219 -2.2342 2.00000 220 -2.1781 2.00000 221 -2.1105 2.00000 222 -2.1030 2.00000 223 -2.0907 2.00000 224 -1.9732 2.00000 225 -1.9678 2.00000 226 -1.9549 2.00000 227 -1.9413 2.00000 228 -1.9260 2.00000 229 -1.7171 2.00000 230 -1.7137 2.00000 231 -1.7055 2.00000 232 -1.6871 2.00000 233 -1.6528 2.00000 234 -1.6508 2.00000 235 -1.5761 2.00000 236 -1.5475 2.00000 237 -1.4583 2.00000 238 -1.4425 2.00000 239 -1.4377 2.00000 240 -1.3720 2.00000 241 -1.3428 2.00000 242 -1.3379 2.00000 243 -1.3297 2.00000 244 -1.3262 2.00000 245 -1.3099 2.00000 246 -1.2610 2.00000 247 -1.2510 2.00000 248 -1.2365 2.00000 249 -1.2300 2.00000 250 -1.1933 2.00000 251 -1.1678 2.00000 252 -1.1488 2.00000 253 -1.1373 2.00000 254 -1.1107 2.00000 255 -1.1038 2.00000 256 -1.0952 2.00000 257 -1.0734 2.00000 258 -1.0712 2.00000 259 -1.0616 2.00000 260 -1.0520 2.00000 261 -1.0251 2.00000 262 -1.0153 2.00000 263 -1.0094 2.00000 264 -1.0033 2.00000 265 -1.0031 2.00000 266 -0.9907 2.00000 267 -0.9385 2.00000 268 -0.9235 2.00000 269 -0.9031 2.00000 270 -0.8889 2.00000 271 -0.8458 2.00000 272 -0.8426 2.00000 273 -0.8389 2.00000 274 -0.8244 2.00000 275 -0.7497 2.00000 276 -0.7420 2.00000 277 -0.7285 2.00000 278 -0.7180 2.00000 279 -0.5245 2.00000 280 -0.5152 2.00000 281 4.4291 0.00000 282 5.5651 0.00000 283 5.7385 0.00000 284 6.0740 0.00000 285 6.1764 0.00000 286 6.3267 0.00000 287 6.3968 0.00000 288 6.4392 0.00000 289 6.5834 0.00000 290 6.6886 0.00000 291 6.7808 0.00000 292 6.8811 0.00000 293 6.9437 0.00000 294 6.9761 0.00000 295 7.1137 0.00000 296 7.1168 0.00000 297 7.1236 0.00000 298 7.2191 0.00000 299 7.3207 0.00000 300 7.4223 0.00000 301 7.4548 0.00000 302 7.4878 0.00000 303 7.5322 0.00000 304 7.5499 0.00000 305 7.5514 0.00000 306 7.5669 0.00000 307 7.5833 0.00000 308 7.6990 0.00000 309 7.7052 0.00000 310 7.7492 0.00000 311 7.7858 0.00000 312 7.7937 0.00000 313 7.8318 0.00000 314 7.9120 0.00000 315 7.9208 0.00000 316 7.9261 0.00000 317 7.9569 0.00000 318 7.9597 0.00000 319 7.9874 0.00000 320 8.0158 0.00000 321 8.0454 0.00000 322 8.0563 0.00000 323 8.1081 0.00000 324 8.1714 0.00000 325 8.2271 0.00000 326 8.2327 0.00000 327 8.2353 0.00000 328 8.2844 0.00000 329 8.3407 0.00000 330 8.3737 0.00000 331 8.4185 0.00000 332 8.4547 0.00000 333 8.4706 0.00000 334 8.4882 0.00000 335 8.4915 0.00000 336 8.5219 0.00000 337 8.5611 0.00000 338 8.5744 0.00000 339 8.6582 0.00000 340 8.6788 0.00000 341 8.6911 0.00000 342 8.7144 0.00000 343 8.7330 0.00000 344 8.7500 0.00000 345 8.7658 0.00000 346 8.8250 0.00000 347 8.8461 0.00000 348 8.8853 0.00000 349 8.9049 0.00000 350 8.9887 0.00000 351 9.0059 0.00000 352 9.0263 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2689 2.00000 2 -28.2689 2.00000 3 -27.9254 2.00000 4 -27.9254 2.00000 5 -27.8244 2.00000 6 -27.8244 2.00000 7 -27.8184 2.00000 8 -27.8184 2.00000 9 -23.5726 2.00000 10 -23.5653 2.00000 11 -23.5100 2.00000 12 -23.5054 2.00000 13 -23.2885 2.00000 14 -23.2819 2.00000 15 -23.2266 2.00000 16 -23.2229 2.00000 17 -20.0906 2.00000 18 -20.0684 2.00000 19 -20.0115 2.00000 20 -19.9980 2.00000 21 -19.9491 2.00000 22 -19.9321 2.00000 23 -19.9277 2.00000 24 -19.9257 2.00000 25 -19.8568 2.00000 26 -19.8446 2.00000 27 -19.8384 2.00000 28 -19.8365 2.00000 29 -19.7360 2.00000 30 -19.7354 2.00000 31 -19.7125 2.00000 32 -19.7008 2.00000 33 -19.6936 2.00000 34 -19.6847 2.00000 35 -19.6808 2.00000 36 -19.6697 2.00000 37 -19.4311 2.00000 38 -19.3896 2.00000 39 -19.3879 2.00000 40 -19.3773 2.00000 41 -19.3417 2.00000 42 -19.3322 2.00000 43 -19.3221 2.00000 44 -19.3210 2.00000 45 -19.3003 2.00000 46 -19.2939 2.00000 47 -19.2467 2.00000 48 -19.2278 2.00000 49 -19.2045 2.00000 50 -19.1750 2.00000 51 -19.1341 2.00000 52 -19.1159 2.00000 53 -19.1116 2.00000 54 -19.1000 2.00000 55 -19.0533 2.00000 56 -19.0510 2.00000 57 -19.0501 2.00000 58 -19.0326 2.00000 59 -18.9935 2.00000 60 -18.9713 2.00000 61 -18.9346 2.00000 62 -18.9097 2.00000 63 -13.5428 2.00000 64 -13.5427 2.00000 65 -13.0048 2.00000 66 -13.0043 2.00000 67 -12.9596 2.00000 68 -12.9592 2.00000 69 -12.8673 2.00000 70 -12.8670 2.00000 71 -11.7715 2.00000 72 -11.7711 2.00000 73 -11.7674 2.00000 74 -11.7668 2.00000 75 -11.7419 2.00000 76 -11.7419 2.00000 77 -11.4561 2.00000 78 -11.4559 2.00000 79 -11.4278 2.00000 80 -11.4275 2.00000 81 -11.4165 2.00000 82 -11.4162 2.00000 83 -11.3948 2.00000 84 -11.3947 2.00000 85 -11.3653 2.00000 86 -11.3652 2.00000 87 -11.3363 2.00000 88 -11.3362 2.00000 89 -11.3107 2.00000 90 -11.3103 2.00000 91 -11.3077 2.00000 92 -11.3075 2.00000 93 -11.2954 2.00000 94 -11.2954 2.00000 95 -9.6051 2.00000 96 -9.4893 2.00000 97 -9.3973 2.00000 98 -9.2866 2.00000 99 -9.2136 2.00000 100 -9.1002 2.00000 101 -8.9989 2.00000 102 -8.8914 2.00000 103 -8.1194 2.00000 104 -8.0104 2.00000 105 -7.9492 2.00000 106 -7.8664 2.00000 107 -7.8505 2.00000 108 -7.8444 2.00000 109 -7.7963 2.00000 110 -7.7959 2.00000 111 -7.7330 2.00000 112 -7.7281 2.00000 113 -7.6324 2.00000 114 -7.6265 2.00000 115 -7.6197 2.00000 116 -7.6052 2.00000 117 -7.5758 2.00000 118 -7.5689 2.00000 119 -7.5115 2.00000 120 -7.5026 2.00000 121 -7.4279 2.00000 122 -7.3769 2.00000 123 -7.3079 2.00000 124 -7.2481 2.00000 125 -7.2006 2.00000 126 -7.1524 2.00000 127 -7.1277 2.00000 128 -7.1161 2.00000 129 -6.8897 2.00000 130 -6.8758 2.00000 131 -6.8411 2.00000 132 -6.8005 2.00000 133 -6.7509 2.00000 134 -6.7069 2.00000 135 -6.7043 2.00000 136 -6.6560 2.00000 137 -6.6035 2.00000 138 -6.5683 2.00000 139 -6.5144 2.00000 140 -6.4287 2.00000 141 -6.4101 2.00000 142 -6.4023 2.00000 143 -6.2707 2.00000 144 -6.2684 2.00000 145 -6.1277 2.00000 146 -6.1093 2.00000 147 -5.9208 2.00000 148 -5.8978 2.00000 149 -5.5144 2.00000 150 -5.4982 2.00000 151 -5.3719 2.00000 152 -5.3284 2.00000 153 -5.1104 2.00000 154 -5.0919 2.00000 155 -5.0715 2.00000 156 -5.0310 2.00000 157 -4.9263 2.00000 158 -4.8983 2.00000 159 -4.7385 2.00000 160 -4.7372 2.00000 161 -4.6390 2.00000 162 -4.6167 2.00000 163 -4.5828 2.00000 164 -4.5646 2.00000 165 -4.5039 2.00000 166 -4.4939 2.00000 167 -4.3306 2.00000 168 -4.3048 2.00000 169 -3.9670 2.00000 170 -3.8899 2.00000 171 -3.8255 2.00000 172 -3.8000 2.00000 173 -3.7756 2.00000 174 -3.7458 2.00000 175 -3.6946 2.00000 176 -3.6761 2.00000 177 -3.6055 2.00000 178 -3.5984 2.00000 179 -3.5675 2.00000 180 -3.5417 2.00000 181 -3.4387 2.00000 182 -3.4308 2.00000 183 -3.4070 2.00000 184 -3.3882 2.00000 185 -3.3430 2.00000 186 -3.3418 2.00000 187 -3.3222 2.00000 188 -3.3129 2.00000 189 -3.2736 2.00000 190 -3.2606 2.00000 191 -3.2093 2.00000 192 -3.1327 2.00000 193 -3.1297 2.00000 194 -3.0991 2.00000 195 -3.0779 2.00000 196 -3.0511 2.00000 197 -3.0415 2.00000 198 -3.0031 2.00000 199 -2.9504 2.00000 200 -2.8986 2.00000 201 -2.8636 2.00000 202 -2.8508 2.00000 203 -2.7643 2.00000 204 -2.7637 2.00000 205 -2.7430 2.00000 206 -2.7346 2.00000 207 -2.7082 2.00000 208 -2.6935 2.00000 209 -2.5864 2.00000 210 -2.5543 2.00000 211 -2.4548 2.00000 212 -2.4516 2.00000 213 -2.4016 2.00000 214 -2.3953 2.00000 215 -2.3567 2.00000 216 -2.3236 2.00000 217 -2.3158 2.00000 218 -2.2968 2.00000 219 -2.2526 2.00000 220 -2.1497 2.00000 221 -2.1240 2.00000 222 -2.0947 2.00000 223 -2.0798 2.00000 224 -1.9773 2.00000 225 -1.9738 2.00000 226 -1.9531 2.00000 227 -1.9482 2.00000 228 -1.9331 2.00000 229 -1.7172 2.00000 230 -1.7143 2.00000 231 -1.6916 2.00000 232 -1.6781 2.00000 233 -1.6690 2.00000 234 -1.6216 2.00000 235 -1.5677 2.00000 236 -1.5665 2.00000 237 -1.4677 2.00000 238 -1.4577 2.00000 239 -1.4220 2.00000 240 -1.3681 2.00000 241 -1.3648 2.00000 242 -1.3390 2.00000 243 -1.3128 2.00000 244 -1.3116 2.00000 245 -1.3028 2.00000 246 -1.2790 2.00000 247 -1.2583 2.00000 248 -1.2441 2.00000 249 -1.2196 2.00000 250 -1.1885 2.00000 251 -1.1755 2.00000 252 -1.1536 2.00000 253 -1.1406 2.00000 254 -1.1337 2.00000 255 -1.1040 2.00000 256 -1.0989 2.00000 257 -1.0790 2.00000 258 -1.0617 2.00000 259 -1.0603 2.00000 260 -1.0343 2.00000 261 -1.0332 2.00000 262 -1.0096 2.00000 263 -0.9993 2.00000 264 -0.9961 2.00000 265 -0.9767 2.00000 266 -0.9608 2.00000 267 -0.9516 2.00000 268 -0.9430 2.00000 269 -0.9117 2.00000 270 -0.9009 2.00000 271 -0.8766 2.00000 272 -0.8442 2.00000 273 -0.8403 2.00000 274 -0.8192 2.00000 275 -0.7650 2.00000 276 -0.7329 2.00000 277 -0.7234 2.00000 278 -0.6915 2.00000 279 -0.5332 2.00000 280 -0.5228 2.00000 281 4.7818 0.00000 282 4.9387 0.00000 283 5.8556 0.00000 284 5.9305 0.00000 285 6.2267 0.00000 286 6.3914 0.00000 287 6.4127 0.00000 288 6.4788 0.00000 289 6.6449 0.00000 290 6.7463 0.00000 291 6.8976 0.00000 292 6.9668 0.00000 293 7.0247 0.00000 294 7.0353 0.00000 295 7.0358 0.00000 296 7.1566 0.00000 297 7.1832 0.00000 298 7.2952 0.00000 299 7.3043 0.00000 300 7.3221 0.00000 301 7.3897 0.00000 302 7.3960 0.00000 303 7.4956 0.00000 304 7.5443 0.00000 305 7.5657 0.00000 306 7.6218 0.00000 307 7.6447 0.00000 308 7.6510 0.00000 309 7.6709 0.00000 310 7.7199 0.00000 311 7.7366 0.00000 312 7.7748 0.00000 313 7.8064 0.00000 314 7.8258 0.00000 315 7.8654 0.00000 316 7.9095 0.00000 317 7.9263 0.00000 318 7.9788 0.00000 319 7.9933 0.00000 320 8.0253 0.00000 321 8.0570 0.00000 322 8.1207 0.00000 323 8.1215 0.00000 324 8.1633 0.00000 325 8.2242 0.00000 326 8.2347 0.00000 327 8.2642 0.00000 328 8.2685 0.00000 329 8.3294 0.00000 330 8.3388 0.00000 331 8.3545 0.00000 332 8.3917 0.00000 333 8.4374 0.00000 334 8.4670 0.00000 335 8.5306 0.00000 336 8.5538 0.00000 337 8.5557 0.00000 338 8.5955 0.00000 339 8.6512 0.00000 340 8.6924 0.00000 341 8.7127 0.00000 342 8.7247 0.00000 343 8.7457 0.00000 344 8.7586 0.00000 345 8.7623 0.00000 346 8.8201 0.00000 347 8.8768 0.00000 348 8.9188 0.00000 349 8.9283 0.00000 350 8.9574 0.00000 351 8.9812 0.00000 352 9.0078 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2689 2.00000 2 -28.2689 2.00000 3 -27.9255 2.00000 4 -27.9254 2.00000 5 -27.8245 2.00000 6 -27.8244 2.00000 7 -27.8184 2.00000 8 -27.8183 2.00000 9 -23.5719 2.00000 10 -23.5661 2.00000 11 -23.5108 2.00000 12 -23.5046 2.00000 13 -23.2889 2.00000 14 -23.2815 2.00000 15 -23.2262 2.00000 16 -23.2234 2.00000 17 -20.0908 2.00000 18 -20.0687 2.00000 19 -20.0111 2.00000 20 -19.9962 2.00000 21 -19.9453 2.00000 22 -19.9321 2.00000 23 -19.9313 2.00000 24 -19.9279 2.00000 25 -19.8590 2.00000 26 -19.8409 2.00000 27 -19.8393 2.00000 28 -19.8372 2.00000 29 -19.7368 2.00000 30 -19.7341 2.00000 31 -19.7147 2.00000 32 -19.6949 2.00000 33 -19.6942 2.00000 34 -19.6885 2.00000 35 -19.6817 2.00000 36 -19.6681 2.00000 37 -19.4291 2.00000 38 -19.3899 2.00000 39 -19.3896 2.00000 40 -19.3781 2.00000 41 -19.3461 2.00000 42 -19.3278 2.00000 43 -19.3243 2.00000 44 -19.3191 2.00000 45 -19.3006 2.00000 46 -19.2922 2.00000 47 -19.2526 2.00000 48 -19.2200 2.00000 49 -19.2002 2.00000 50 -19.1814 2.00000 51 -19.1355 2.00000 52 -19.1164 2.00000 53 -19.1106 2.00000 54 -19.0995 2.00000 55 -19.0531 2.00000 56 -19.0512 2.00000 57 -19.0507 2.00000 58 -19.0318 2.00000 59 -18.9935 2.00000 60 -18.9712 2.00000 61 -18.9346 2.00000 62 -18.9099 2.00000 63 -13.5434 2.00000 64 -13.5421 2.00000 65 -13.0074 2.00000 66 -13.0017 2.00000 67 -12.9605 2.00000 68 -12.9580 2.00000 69 -12.8691 2.00000 70 -12.8652 2.00000 71 -11.7717 2.00000 72 -11.7710 2.00000 73 -11.7673 2.00000 74 -11.7669 2.00000 75 -11.7420 2.00000 76 -11.7417 2.00000 77 -11.4574 2.00000 78 -11.4544 2.00000 79 -11.4280 2.00000 80 -11.4254 2.00000 81 -11.4186 2.00000 82 -11.4169 2.00000 83 -11.3976 2.00000 84 -11.3910 2.00000 85 -11.3672 2.00000 86 -11.3642 2.00000 87 -11.3384 2.00000 88 -11.3342 2.00000 89 -11.3122 2.00000 90 -11.3083 2.00000 91 -11.3081 2.00000 92 -11.3072 2.00000 93 -11.2962 2.00000 94 -11.2948 2.00000 95 -9.6191 2.00000 96 -9.4459 2.00000 97 -9.4047 2.00000 98 -9.2621 2.00000 99 -9.2605 2.00000 100 -9.0791 2.00000 101 -9.0661 2.00000 102 -8.8394 2.00000 103 -8.1210 2.00000 104 -8.0168 2.00000 105 -7.9213 2.00000 106 -7.8989 2.00000 107 -7.8549 2.00000 108 -7.8452 2.00000 109 -7.8140 2.00000 110 -7.7895 2.00000 111 -7.7485 2.00000 112 -7.6643 2.00000 113 -7.6491 2.00000 114 -7.6476 2.00000 115 -7.6108 2.00000 116 -7.5964 2.00000 117 -7.5732 2.00000 118 -7.5608 2.00000 119 -7.5077 2.00000 120 -7.4860 2.00000 121 -7.4248 2.00000 122 -7.4038 2.00000 123 -7.3571 2.00000 124 -7.2530 2.00000 125 -7.1593 2.00000 126 -7.1477 2.00000 127 -7.1301 2.00000 128 -7.0618 2.00000 129 -6.9808 2.00000 130 -6.9158 2.00000 131 -6.7728 2.00000 132 -6.7688 2.00000 133 -6.7603 2.00000 134 -6.7182 2.00000 135 -6.6780 2.00000 136 -6.6747 2.00000 137 -6.6088 2.00000 138 -6.5840 2.00000 139 -6.5168 2.00000 140 -6.4194 2.00000 141 -6.4111 2.00000 142 -6.3950 2.00000 143 -6.2785 2.00000 144 -6.2633 2.00000 145 -6.1371 2.00000 146 -6.0977 2.00000 147 -5.9130 2.00000 148 -5.9065 2.00000 149 -5.5460 2.00000 150 -5.4481 2.00000 151 -5.3927 2.00000 152 -5.3247 2.00000 153 -5.1209 2.00000 154 -5.1093 2.00000 155 -5.0414 2.00000 156 -5.0265 2.00000 157 -4.9532 2.00000 158 -4.8526 2.00000 159 -4.7771 2.00000 160 -4.7330 2.00000 161 -4.6579 2.00000 162 -4.5972 2.00000 163 -4.5800 2.00000 164 -4.5426 2.00000 165 -4.5166 2.00000 166 -4.5022 2.00000 167 -4.3351 2.00000 168 -4.3025 2.00000 169 -3.9828 2.00000 170 -3.8689 2.00000 171 -3.8461 2.00000 172 -3.8014 2.00000 173 -3.7691 2.00000 174 -3.7604 2.00000 175 -3.6644 2.00000 176 -3.6468 2.00000 177 -3.6395 2.00000 178 -3.5834 2.00000 179 -3.5680 2.00000 180 -3.5518 2.00000 181 -3.4672 2.00000 182 -3.4201 2.00000 183 -3.4112 2.00000 184 -3.3892 2.00000 185 -3.3566 2.00000 186 -3.3331 2.00000 187 -3.3176 2.00000 188 -3.2989 2.00000 189 -3.2728 2.00000 190 -3.2537 2.00000 191 -3.2060 2.00000 192 -3.1680 2.00000 193 -3.1359 2.00000 194 -3.1017 2.00000 195 -3.0592 2.00000 196 -3.0374 2.00000 197 -3.0279 2.00000 198 -2.9797 2.00000 199 -2.9602 2.00000 200 -2.8958 2.00000 201 -2.8748 2.00000 202 -2.8238 2.00000 203 -2.7684 2.00000 204 -2.7638 2.00000 205 -2.7617 2.00000 206 -2.7284 2.00000 207 -2.7269 2.00000 208 -2.6797 2.00000 209 -2.5986 2.00000 210 -2.5460 2.00000 211 -2.4805 2.00000 212 -2.4347 2.00000 213 -2.3909 2.00000 214 -2.3870 2.00000 215 -2.3813 2.00000 216 -2.3203 2.00000 217 -2.3194 2.00000 218 -2.2562 2.00000 219 -2.2236 2.00000 220 -2.1943 2.00000 221 -2.1046 2.00000 222 -2.0958 2.00000 223 -2.0955 2.00000 224 -1.9831 2.00000 225 -1.9828 2.00000 226 -1.9705 2.00000 227 -1.9461 2.00000 228 -1.9272 2.00000 229 -1.7139 2.00000 230 -1.7074 2.00000 231 -1.6912 2.00000 232 -1.6795 2.00000 233 -1.6735 2.00000 234 -1.6210 2.00000 235 -1.5703 2.00000 236 -1.5601 2.00000 237 -1.4527 2.00000 238 -1.4511 2.00000 239 -1.4467 2.00000 240 -1.3895 2.00000 241 -1.3712 2.00000 242 -1.3315 2.00000 243 -1.3230 2.00000 244 -1.3181 2.00000 245 -1.2981 2.00000 246 -1.2887 2.00000 247 -1.2388 2.00000 248 -1.2213 2.00000 249 -1.2115 2.00000 250 -1.1945 2.00000 251 -1.1833 2.00000 252 -1.1518 2.00000 253 -1.1435 2.00000 254 -1.1318 2.00000 255 -1.0925 2.00000 256 -1.0797 2.00000 257 -1.0762 2.00000 258 -1.0760 2.00000 259 -1.0711 2.00000 260 -1.0552 2.00000 261 -1.0335 2.00000 262 -1.0325 2.00000 263 -1.0026 2.00000 264 -0.9736 2.00000 265 -0.9662 2.00000 266 -0.9654 2.00000 267 -0.9569 2.00000 268 -0.9261 2.00000 269 -0.8994 2.00000 270 -0.8914 2.00000 271 -0.8792 2.00000 272 -0.8699 2.00000 273 -0.8401 2.00000 274 -0.8217 2.00000 275 -0.7618 2.00000 276 -0.7395 2.00000 277 -0.7210 2.00000 278 -0.6967 2.00000 279 -0.5300 2.00000 280 -0.5171 2.00000 281 4.9761 0.00000 282 5.1303 0.00000 283 5.2141 0.00000 284 5.7511 0.00000 285 6.3334 0.00000 286 6.3801 0.00000 287 6.5935 0.00000 288 6.6632 0.00000 289 6.7703 0.00000 290 6.8213 0.00000 291 6.8562 0.00000 292 6.9139 0.00000 293 7.0316 0.00000 294 7.1064 0.00000 295 7.1274 0.00000 296 7.1423 0.00000 297 7.1640 0.00000 298 7.1978 0.00000 299 7.2490 0.00000 300 7.2813 0.00000 301 7.3510 0.00000 302 7.4972 0.00000 303 7.5088 0.00000 304 7.5601 0.00000 305 7.5971 0.00000 306 7.6228 0.00000 307 7.6573 0.00000 308 7.6670 0.00000 309 7.6933 0.00000 310 7.6966 0.00000 311 7.7615 0.00000 312 7.7715 0.00000 313 7.7976 0.00000 314 7.8297 0.00000 315 7.8410 0.00000 316 7.8924 0.00000 317 7.8988 0.00000 318 7.9062 0.00000 319 7.9103 0.00000 320 8.0140 0.00000 321 8.0335 0.00000 322 8.0838 0.00000 323 8.1749 0.00000 324 8.2025 0.00000 325 8.2076 0.00000 326 8.2424 0.00000 327 8.2615 0.00000 328 8.2629 0.00000 329 8.3540 0.00000 330 8.3887 0.00000 331 8.4052 0.00000 332 8.4381 0.00000 333 8.4403 0.00000 334 8.4995 0.00000 335 8.5145 0.00000 336 8.5148 0.00000 337 8.5402 0.00000 338 8.5672 0.00000 339 8.6134 0.00000 340 8.6145 0.00000 341 8.6477 0.00000 342 8.6602 0.00000 343 8.6949 0.00000 344 8.7862 0.00000 345 8.7935 0.00000 346 8.8121 0.00000 347 8.8264 0.00000 348 8.8728 0.00000 349 8.8931 0.00000 350 8.9484 0.00000 351 8.9728 0.00000 352 8.9834 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2689 2.00000 2 -28.2689 2.00000 3 -27.9255 2.00000 4 -27.9254 2.00000 5 -27.8244 2.00000 6 -27.8244 2.00000 7 -27.8184 2.00000 8 -27.8183 2.00000 9 -23.5731 2.00000 10 -23.5643 2.00000 11 -23.5091 2.00000 12 -23.5061 2.00000 13 -23.2884 2.00000 14 -23.2827 2.00000 15 -23.2272 2.00000 16 -23.2227 2.00000 17 -20.0940 2.00000 18 -20.0675 2.00000 19 -20.0285 2.00000 20 -19.9796 2.00000 21 -19.9483 2.00000 22 -19.9341 2.00000 23 -19.9261 2.00000 24 -19.9236 2.00000 25 -19.8547 2.00000 26 -19.8472 2.00000 27 -19.8367 2.00000 28 -19.8332 2.00000 29 -19.7369 2.00000 30 -19.7340 2.00000 31 -19.7140 2.00000 32 -19.7134 2.00000 33 -19.6953 2.00000 34 -19.6844 2.00000 35 -19.6811 2.00000 36 -19.6592 2.00000 37 -19.4277 2.00000 38 -19.3910 2.00000 39 -19.3853 2.00000 40 -19.3760 2.00000 41 -19.3378 2.00000 42 -19.3366 2.00000 43 -19.3237 2.00000 44 -19.3201 2.00000 45 -19.2990 2.00000 46 -19.2909 2.00000 47 -19.2409 2.00000 48 -19.2288 2.00000 49 -19.2156 2.00000 50 -19.1724 2.00000 51 -19.1329 2.00000 52 -19.1193 2.00000 53 -19.1131 2.00000 54 -19.0996 2.00000 55 -19.0546 2.00000 56 -19.0542 2.00000 57 -19.0497 2.00000 58 -19.0332 2.00000 59 -18.9929 2.00000 60 -18.9707 2.00000 61 -18.9347 2.00000 62 -18.9099 2.00000 63 -13.5453 2.00000 64 -13.5448 2.00000 65 -13.0087 2.00000 66 -13.0031 2.00000 67 -12.9534 2.00000 68 -12.9523 2.00000 69 -12.8695 2.00000 70 -12.8645 2.00000 71 -11.7722 2.00000 72 -11.7715 2.00000 73 -11.7681 2.00000 74 -11.7665 2.00000 75 -11.7442 2.00000 76 -11.7436 2.00000 77 -11.4577 2.00000 78 -11.4546 2.00000 79 -11.4290 2.00000 80 -11.4252 2.00000 81 -11.4176 2.00000 82 -11.4174 2.00000 83 -11.3984 2.00000 84 -11.3920 2.00000 85 -11.3674 2.00000 86 -11.3633 2.00000 87 -11.3385 2.00000 88 -11.3344 2.00000 89 -11.3110 2.00000 90 -11.3088 2.00000 91 -11.3087 2.00000 92 -11.3074 2.00000 93 -11.2964 2.00000 94 -11.2944 2.00000 95 -9.5701 2.00000 96 -9.3852 2.00000 97 -9.3657 2.00000 98 -9.3267 2.00000 99 -9.1942 2.00000 100 -9.1250 2.00000 101 -9.1034 2.00000 102 -8.9444 2.00000 103 -8.0822 2.00000 104 -8.0710 2.00000 105 -7.9933 2.00000 106 -7.8837 2.00000 107 -7.8746 2.00000 108 -7.8528 2.00000 109 -7.7810 2.00000 110 -7.7498 2.00000 111 -7.7376 2.00000 112 -7.6997 2.00000 113 -7.6628 2.00000 114 -7.6564 2.00000 115 -7.6440 2.00000 116 -7.6030 2.00000 117 -7.5562 2.00000 118 -7.5390 2.00000 119 -7.4911 2.00000 120 -7.4781 2.00000 121 -7.4619 2.00000 122 -7.3471 2.00000 123 -7.3359 2.00000 124 -7.2678 2.00000 125 -7.2286 2.00000 126 -7.1346 2.00000 127 -7.0508 2.00000 128 -7.0423 2.00000 129 -6.8936 2.00000 130 -6.8932 2.00000 131 -6.8518 2.00000 132 -6.8050 2.00000 133 -6.7295 2.00000 134 -6.7248 2.00000 135 -6.6987 2.00000 136 -6.6685 2.00000 137 -6.5475 2.00000 138 -6.5254 2.00000 139 -6.5125 2.00000 140 -6.4629 2.00000 141 -6.4508 2.00000 142 -6.3396 2.00000 143 -6.3310 2.00000 144 -6.2989 2.00000 145 -6.1219 2.00000 146 -6.1122 2.00000 147 -5.9233 2.00000 148 -5.8866 2.00000 149 -5.5335 2.00000 150 -5.4659 2.00000 151 -5.3340 2.00000 152 -5.3161 2.00000 153 -5.1526 2.00000 154 -5.0958 2.00000 155 -5.0450 2.00000 156 -5.0334 2.00000 157 -4.9804 2.00000 158 -4.8383 2.00000 159 -4.7300 2.00000 160 -4.6993 2.00000 161 -4.6901 2.00000 162 -4.6459 2.00000 163 -4.6232 2.00000 164 -4.5343 2.00000 165 -4.4818 2.00000 166 -4.4459 2.00000 167 -4.4128 2.00000 168 -4.3852 2.00000 169 -3.9434 2.00000 170 -3.9323 2.00000 171 -3.8842 2.00000 172 -3.7738 2.00000 173 -3.7554 2.00000 174 -3.7348 2.00000 175 -3.6385 2.00000 176 -3.6185 2.00000 177 -3.5571 2.00000 178 -3.4951 2.00000 179 -3.4939 2.00000 180 -3.4798 2.00000 181 -3.4759 2.00000 182 -3.4004 2.00000 183 -3.3812 2.00000 184 -3.3698 2.00000 185 -3.3387 2.00000 186 -3.3347 2.00000 187 -3.3039 2.00000 188 -3.2895 2.00000 189 -3.2871 2.00000 190 -3.2380 2.00000 191 -3.2305 2.00000 192 -3.2125 2.00000 193 -3.1667 2.00000 194 -3.1199 2.00000 195 -3.1070 2.00000 196 -3.0620 2.00000 197 -3.0446 2.00000 198 -3.0299 2.00000 199 -2.9783 2.00000 200 -2.9516 2.00000 201 -2.9021 2.00000 202 -2.8243 2.00000 203 -2.8179 2.00000 204 -2.8076 2.00000 205 -2.7897 2.00000 206 -2.7835 2.00000 207 -2.7216 2.00000 208 -2.7033 2.00000 209 -2.5741 2.00000 210 -2.5587 2.00000 211 -2.4596 2.00000 212 -2.4190 2.00000 213 -2.4183 2.00000 214 -2.3837 2.00000 215 -2.3674 2.00000 216 -2.3350 2.00000 217 -2.3152 2.00000 218 -2.1869 2.00000 219 -2.1716 2.00000 220 -2.1446 2.00000 221 -2.1178 2.00000 222 -2.1011 2.00000 223 -2.0545 2.00000 224 -1.9788 2.00000 225 -1.9614 2.00000 226 -1.9576 2.00000 227 -1.9569 2.00000 228 -1.9481 2.00000 229 -1.6944 2.00000 230 -1.6885 2.00000 231 -1.6792 2.00000 232 -1.6781 2.00000 233 -1.6715 2.00000 234 -1.6414 2.00000 235 -1.5884 2.00000 236 -1.5821 2.00000 237 -1.4861 2.00000 238 -1.4482 2.00000 239 -1.4360 2.00000 240 -1.3659 2.00000 241 -1.3529 2.00000 242 -1.3347 2.00000 243 -1.3215 2.00000 244 -1.3138 2.00000 245 -1.3066 2.00000 246 -1.2714 2.00000 247 -1.2400 2.00000 248 -1.2299 2.00000 249 -1.2285 2.00000 250 -1.1843 2.00000 251 -1.1559 2.00000 252 -1.1413 2.00000 253 -1.1404 2.00000 254 -1.1135 2.00000 255 -1.1085 2.00000 256 -1.0943 2.00000 257 -1.0902 2.00000 258 -1.0882 2.00000 259 -1.0801 2.00000 260 -1.0528 2.00000 261 -1.0333 2.00000 262 -1.0284 2.00000 263 -1.0115 2.00000 264 -1.0069 2.00000 265 -0.9943 2.00000 266 -0.9817 2.00000 267 -0.9476 2.00000 268 -0.9294 2.00000 269 -0.9246 2.00000 270 -0.9005 2.00000 271 -0.8931 2.00000 272 -0.8446 2.00000 273 -0.8435 2.00000 274 -0.8314 2.00000 275 -0.7716 2.00000 276 -0.7356 2.00000 277 -0.7329 2.00000 278 -0.7192 2.00000 279 -0.5286 2.00000 280 -0.5075 2.00000 281 4.9977 0.00000 282 5.2071 0.00000 283 5.9600 0.00000 284 5.9912 0.00000 285 6.0722 0.00000 286 6.2077 0.00000 287 6.3746 0.00000 288 6.5420 0.00000 289 6.5434 0.00000 290 6.5973 0.00000 291 6.8029 0.00000 292 6.8048 0.00000 293 6.8357 0.00000 294 6.9436 0.00000 295 7.0691 0.00000 296 7.0815 0.00000 297 7.1469 0.00000 298 7.1503 0.00000 299 7.1810 0.00000 300 7.3260 0.00000 301 7.3758 0.00000 302 7.4141 0.00000 303 7.4851 0.00000 304 7.5224 0.00000 305 7.5738 0.00000 306 7.5749 0.00000 307 7.6343 0.00000 308 7.6741 0.00000 309 7.7126 0.00000 310 7.7894 0.00000 311 7.8115 0.00000 312 7.8153 0.00000 313 7.8359 0.00000 314 7.8643 0.00000 315 7.8792 0.00000 316 7.9286 0.00000 317 7.9883 0.00000 318 8.0339 0.00000 319 8.0353 0.00000 320 8.0700 0.00000 321 8.1301 0.00000 322 8.1325 0.00000 323 8.1904 0.00000 324 8.1945 0.00000 325 8.2650 0.00000 326 8.2695 0.00000 327 8.3150 0.00000 328 8.3387 0.00000 329 8.3618 0.00000 330 8.3689 0.00000 331 8.3824 0.00000 332 8.4800 0.00000 333 8.5238 0.00000 334 8.5452 0.00000 335 8.5560 0.00000 336 8.5868 0.00000 337 8.5880 0.00000 338 8.6508 0.00000 339 8.6511 0.00000 340 8.6613 0.00000 341 8.6721 0.00000 342 8.7239 0.00000 343 8.7279 0.00000 344 8.7339 0.00000 345 8.8357 0.00000 346 8.8384 0.00000 347 8.8582 0.00000 348 8.8669 0.00000 349 8.9070 0.00000 350 8.9265 0.00000 351 8.9805 0.00000 352 9.0003 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2689 2.00000 2 -28.2689 2.00000 3 -27.9254 2.00000 4 -27.9254 2.00000 5 -27.8244 2.00000 6 -27.8244 2.00000 7 -27.8184 2.00000 8 -27.8184 2.00000 9 -23.5724 2.00000 10 -23.5651 2.00000 11 -23.5099 2.00000 12 -23.5053 2.00000 13 -23.2888 2.00000 14 -23.2823 2.00000 15 -23.2268 2.00000 16 -23.2231 2.00000 17 -20.0936 2.00000 18 -20.0675 2.00000 19 -20.0292 2.00000 20 -19.9797 2.00000 21 -19.9448 2.00000 22 -19.9327 2.00000 23 -19.9280 2.00000 24 -19.9265 2.00000 25 -19.8488 2.00000 26 -19.8488 2.00000 27 -19.8383 2.00000 28 -19.8361 2.00000 29 -19.7357 2.00000 30 -19.7356 2.00000 31 -19.7170 2.00000 32 -19.7104 2.00000 33 -19.6924 2.00000 34 -19.6856 2.00000 35 -19.6829 2.00000 36 -19.6582 2.00000 37 -19.4255 2.00000 38 -19.3912 2.00000 39 -19.3875 2.00000 40 -19.3768 2.00000 41 -19.3419 2.00000 42 -19.3323 2.00000 43 -19.3221 2.00000 44 -19.3221 2.00000 45 -19.2988 2.00000 46 -19.2901 2.00000 47 -19.2466 2.00000 48 -19.2247 2.00000 49 -19.2075 2.00000 50 -19.1790 2.00000 51 -19.1330 2.00000 52 -19.1186 2.00000 53 -19.1138 2.00000 54 -19.0989 2.00000 55 -19.0556 2.00000 56 -19.0534 2.00000 57 -19.0502 2.00000 58 -19.0324 2.00000 59 -18.9929 2.00000 60 -18.9706 2.00000 61 -18.9347 2.00000 62 -18.9101 2.00000 63 -13.5451 2.00000 64 -13.5449 2.00000 65 -13.0061 2.00000 66 -13.0058 2.00000 67 -12.9529 2.00000 68 -12.9526 2.00000 69 -12.8669 2.00000 70 -12.8668 2.00000 71 -11.7721 2.00000 72 -11.7718 2.00000 73 -11.7676 2.00000 74 -11.7670 2.00000 75 -11.7440 2.00000 76 -11.7438 2.00000 77 -11.4563 2.00000 78 -11.4563 2.00000 79 -11.4283 2.00000 80 -11.4279 2.00000 81 -11.4165 2.00000 82 -11.4161 2.00000 83 -11.3957 2.00000 84 -11.3957 2.00000 85 -11.3652 2.00000 86 -11.3652 2.00000 87 -11.3364 2.00000 88 -11.3363 2.00000 89 -11.3101 2.00000 90 -11.3098 2.00000 91 -11.3083 2.00000 92 -11.3081 2.00000 93 -11.2954 2.00000 94 -11.2953 2.00000 95 -9.5701 2.00000 96 -9.3846 2.00000 97 -9.3648 2.00000 98 -9.3197 2.00000 99 -9.1956 2.00000 100 -9.1338 2.00000 101 -9.1062 2.00000 102 -8.9392 2.00000 103 -8.0825 2.00000 104 -8.0691 2.00000 105 -7.9960 2.00000 106 -7.8902 2.00000 107 -7.8779 2.00000 108 -7.8198 2.00000 109 -7.7846 2.00000 110 -7.7667 2.00000 111 -7.7478 2.00000 112 -7.7314 2.00000 113 -7.6731 2.00000 114 -7.6302 2.00000 115 -7.6137 2.00000 116 -7.5847 2.00000 117 -7.5683 2.00000 118 -7.5413 2.00000 119 -7.4982 2.00000 120 -7.4765 2.00000 121 -7.4484 2.00000 122 -7.3580 2.00000 123 -7.3375 2.00000 124 -7.2714 2.00000 125 -7.2352 2.00000 126 -7.1278 2.00000 127 -7.0542 2.00000 128 -7.0392 2.00000 129 -6.9083 2.00000 130 -6.8798 2.00000 131 -6.8487 2.00000 132 -6.8113 2.00000 133 -6.7318 2.00000 134 -6.7131 2.00000 135 -6.7026 2.00000 136 -6.6935 2.00000 137 -6.5359 2.00000 138 -6.5183 2.00000 139 -6.4872 2.00000 140 -6.4824 2.00000 141 -6.4475 2.00000 142 -6.3400 2.00000 143 -6.3203 2.00000 144 -6.3162 2.00000 145 -6.1230 2.00000 146 -6.1097 2.00000 147 -5.9141 2.00000 148 -5.8964 2.00000 149 -5.5102 2.00000 150 -5.4764 2.00000 151 -5.3398 2.00000 152 -5.3314 2.00000 153 -5.1221 2.00000 154 -5.1143 2.00000 155 -5.0686 2.00000 156 -5.0341 2.00000 157 -4.9121 2.00000 158 -4.8986 2.00000 159 -4.7050 2.00000 160 -4.6958 2.00000 161 -4.6820 2.00000 162 -4.6609 2.00000 163 -4.5896 2.00000 164 -4.5826 2.00000 165 -4.4811 2.00000 166 -4.4513 2.00000 167 -4.4174 2.00000 168 -4.3815 2.00000 169 -3.9471 2.00000 170 -3.9417 2.00000 171 -3.8708 2.00000 172 -3.7595 2.00000 173 -3.7531 2.00000 174 -3.7425 2.00000 175 -3.6450 2.00000 176 -3.6087 2.00000 177 -3.5438 2.00000 178 -3.5110 2.00000 179 -3.4948 2.00000 180 -3.4934 2.00000 181 -3.4805 2.00000 182 -3.3872 2.00000 183 -3.3807 2.00000 184 -3.3762 2.00000 185 -3.3476 2.00000 186 -3.3198 2.00000 187 -3.3177 2.00000 188 -3.2875 2.00000 189 -3.2641 2.00000 190 -3.2410 2.00000 191 -3.2268 2.00000 192 -3.2053 2.00000 193 -3.1755 2.00000 194 -3.1009 2.00000 195 -3.0968 2.00000 196 -3.0827 2.00000 197 -3.0323 2.00000 198 -3.0149 2.00000 199 -2.9608 2.00000 200 -2.9551 2.00000 201 -2.8990 2.00000 202 -2.8898 2.00000 203 -2.8253 2.00000 204 -2.8060 2.00000 205 -2.7868 2.00000 206 -2.7617 2.00000 207 -2.7272 2.00000 208 -2.7149 2.00000 209 -2.5682 2.00000 210 -2.5395 2.00000 211 -2.4539 2.00000 212 -2.4342 2.00000 213 -2.3957 2.00000 214 -2.3888 2.00000 215 -2.3746 2.00000 216 -2.3291 2.00000 217 -2.3197 2.00000 218 -2.2003 2.00000 219 -2.1927 2.00000 220 -2.1207 2.00000 221 -2.1144 2.00000 222 -2.0993 2.00000 223 -2.0609 2.00000 224 -1.9790 2.00000 225 -1.9739 2.00000 226 -1.9660 2.00000 227 -1.9634 2.00000 228 -1.9406 2.00000 229 -1.6999 2.00000 230 -1.6855 2.00000 231 -1.6797 2.00000 232 -1.6714 2.00000 233 -1.6599 2.00000 234 -1.6405 2.00000 235 -1.5948 2.00000 236 -1.5678 2.00000 237 -1.4960 2.00000 238 -1.4430 2.00000 239 -1.4365 2.00000 240 -1.3719 2.00000 241 -1.3555 2.00000 242 -1.3306 2.00000 243 -1.3198 2.00000 244 -1.3119 2.00000 245 -1.3078 2.00000 246 -1.2762 2.00000 247 -1.2669 2.00000 248 -1.2297 2.00000 249 -1.1946 2.00000 250 -1.1773 2.00000 251 -1.1717 2.00000 252 -1.1611 2.00000 253 -1.1450 2.00000 254 -1.1372 2.00000 255 -1.1256 2.00000 256 -1.0918 2.00000 257 -1.0886 2.00000 258 -1.0560 2.00000 259 -1.0500 2.00000 260 -1.0448 2.00000 261 -1.0213 2.00000 262 -1.0021 2.00000 263 -0.9966 2.00000 264 -0.9923 2.00000 265 -0.9904 2.00000 266 -0.9831 2.00000 267 -0.9806 2.00000 268 -0.9576 2.00000 269 -0.9114 2.00000 270 -0.9073 2.00000 271 -0.8848 2.00000 272 -0.8759 2.00000 273 -0.8370 2.00000 274 -0.8344 2.00000 275 -0.7999 2.00000 276 -0.7386 2.00000 277 -0.7262 2.00000 278 -0.6863 2.00000 279 -0.5298 2.00000 280 -0.5212 2.00000 281 5.1709 0.00000 282 5.4668 0.00000 283 5.5316 0.00000 284 5.6103 0.00000 285 6.1377 0.00000 286 6.1920 0.00000 287 6.3735 0.00000 288 6.5390 0.00000 289 6.5450 0.00000 290 6.6550 0.00000 291 6.8401 0.00000 292 6.8483 0.00000 293 6.9714 0.00000 294 7.0851 0.00000 295 7.1043 0.00000 296 7.1089 0.00000 297 7.1446 0.00000 298 7.2446 0.00000 299 7.2770 0.00000 300 7.2967 0.00000 301 7.3788 0.00000 302 7.4120 0.00000 303 7.4213 0.00000 304 7.5556 0.00000 305 7.5834 0.00000 306 7.5907 0.00000 307 7.6594 0.00000 308 7.6646 0.00000 309 7.6738 0.00000 310 7.7086 0.00000 311 7.7643 0.00000 312 7.8253 0.00000 313 7.8286 0.00000 314 7.8550 0.00000 315 7.9058 0.00000 316 7.9432 0.00000 317 7.9571 0.00000 318 7.9659 0.00000 319 8.0218 0.00000 320 8.0574 0.00000 321 8.1006 0.00000 322 8.1653 0.00000 323 8.1976 0.00000 324 8.2011 0.00000 325 8.2297 0.00000 326 8.2678 0.00000 327 8.2781 0.00000 328 8.2954 0.00000 329 8.3473 0.00000 330 8.3665 0.00000 331 8.3998 0.00000 332 8.4090 0.00000 333 8.4214 0.00000 334 8.5055 0.00000 335 8.5319 0.00000 336 8.5679 0.00000 337 8.5881 0.00000 338 8.6121 0.00000 339 8.6288 0.00000 340 8.6816 0.00000 341 8.6940 0.00000 342 8.7448 0.00000 343 8.7911 0.00000 344 8.8274 0.00000 345 8.8407 0.00000 346 8.8616 0.00000 347 8.9016 0.00000 348 8.9153 0.00000 349 8.9397 0.00000 350 8.9772 0.00000 351 8.9807 0.00000 352 9.0122 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2689 2.00000 2 -28.2689 2.00000 3 -27.9255 2.00000 4 -27.9254 2.00000 5 -27.8244 2.00000 6 -27.8244 2.00000 7 -27.8184 2.00000 8 -27.8183 2.00000 9 -23.5716 2.00000 10 -23.5658 2.00000 11 -23.5106 2.00000 12 -23.5045 2.00000 13 -23.2893 2.00000 14 -23.2818 2.00000 15 -23.2263 2.00000 16 -23.2235 2.00000 17 -20.0937 2.00000 18 -20.0677 2.00000 19 -20.0292 2.00000 20 -19.9776 2.00000 21 -19.9410 2.00000 22 -19.9348 2.00000 23 -19.9330 2.00000 24 -19.9261 2.00000 25 -19.8502 2.00000 26 -19.8419 2.00000 27 -19.8405 2.00000 28 -19.8385 2.00000 29 -19.7373 2.00000 30 -19.7345 2.00000 31 -19.7187 2.00000 32 -19.7079 2.00000 33 -19.6908 2.00000 34 -19.6879 2.00000 35 -19.6839 2.00000 36 -19.6570 2.00000 37 -19.4232 2.00000 38 -19.3913 2.00000 39 -19.3894 2.00000 40 -19.3776 2.00000 41 -19.3465 2.00000 42 -19.3280 2.00000 43 -19.3243 2.00000 44 -19.3201 2.00000 45 -19.2987 2.00000 46 -19.2895 2.00000 47 -19.2520 2.00000 48 -19.2167 2.00000 49 -19.2051 2.00000 50 -19.1819 2.00000 51 -19.1345 2.00000 52 -19.1190 2.00000 53 -19.1144 2.00000 54 -19.0984 2.00000 55 -19.0566 2.00000 56 -19.0523 2.00000 57 -19.0508 2.00000 58 -19.0317 2.00000 59 -18.9928 2.00000 60 -18.9705 2.00000 61 -18.9347 2.00000 62 -18.9103 2.00000 63 -13.5455 2.00000 64 -13.5446 2.00000 65 -13.0084 2.00000 66 -13.0035 2.00000 67 -12.9538 2.00000 68 -12.9516 2.00000 69 -12.8694 2.00000 70 -12.8643 2.00000 71 -11.7721 2.00000 72 -11.7719 2.00000 73 -11.7687 2.00000 74 -11.7659 2.00000 75 -11.7441 2.00000 76 -11.7438 2.00000 77 -11.4577 2.00000 78 -11.4547 2.00000 79 -11.4287 2.00000 80 -11.4258 2.00000 81 -11.4183 2.00000 82 -11.4169 2.00000 83 -11.3990 2.00000 84 -11.3915 2.00000 85 -11.3671 2.00000 86 -11.3641 2.00000 87 -11.3388 2.00000 88 -11.3340 2.00000 89 -11.3112 2.00000 90 -11.3093 2.00000 91 -11.3084 2.00000 92 -11.3072 2.00000 93 -11.2964 2.00000 94 -11.2943 2.00000 95 -9.5698 2.00000 96 -9.3839 2.00000 97 -9.3647 2.00000 98 -9.3111 2.00000 99 -9.2000 2.00000 100 -9.1372 2.00000 101 -9.1127 2.00000 102 -8.9344 2.00000 103 -8.0836 2.00000 104 -8.0679 2.00000 105 -7.9990 2.00000 106 -7.8986 2.00000 107 -7.8651 2.00000 108 -7.8065 2.00000 109 -7.7992 2.00000 110 -7.7867 2.00000 111 -7.7440 2.00000 112 -7.6977 2.00000 113 -7.6772 2.00000 114 -7.6544 2.00000 115 -7.6212 2.00000 116 -7.5931 2.00000 117 -7.5353 2.00000 118 -7.5215 2.00000 119 -7.5025 2.00000 120 -7.4764 2.00000 121 -7.4529 2.00000 122 -7.3801 2.00000 123 -7.3350 2.00000 124 -7.2838 2.00000 125 -7.2261 2.00000 126 -7.1206 2.00000 127 -7.0513 2.00000 128 -7.0276 2.00000 129 -6.9081 2.00000 130 -6.9026 2.00000 131 -6.8442 2.00000 132 -6.7760 2.00000 133 -6.7659 2.00000 134 -6.7617 2.00000 135 -6.6981 2.00000 136 -6.6628 2.00000 137 -6.5188 2.00000 138 -6.5089 2.00000 139 -6.4930 2.00000 140 -6.4846 2.00000 141 -6.4468 2.00000 142 -6.3413 2.00000 143 -6.3391 2.00000 144 -6.2997 2.00000 145 -6.1358 2.00000 146 -6.0940 2.00000 147 -5.9078 2.00000 148 -5.9076 2.00000 149 -5.5278 2.00000 150 -5.4204 2.00000 151 -5.3741 2.00000 152 -5.3284 2.00000 153 -5.1356 2.00000 154 -5.1061 2.00000 155 -5.0759 2.00000 156 -5.0257 2.00000 157 -4.9709 2.00000 158 -4.8334 2.00000 159 -4.7037 2.00000 160 -4.6908 2.00000 161 -4.6779 2.00000 162 -4.6709 2.00000 163 -4.6244 2.00000 164 -4.5649 2.00000 165 -4.4745 2.00000 166 -4.4586 2.00000 167 -4.4162 2.00000 168 -4.3861 2.00000 169 -3.9476 2.00000 170 -3.9335 2.00000 171 -3.8875 2.00000 172 -3.7788 2.00000 173 -3.7463 2.00000 174 -3.7145 2.00000 175 -3.6321 2.00000 176 -3.5941 2.00000 177 -3.5308 2.00000 178 -3.5259 2.00000 179 -3.5100 2.00000 180 -3.5061 2.00000 181 -3.4547 2.00000 182 -3.4216 2.00000 183 -3.3968 2.00000 184 -3.3564 2.00000 185 -3.3175 2.00000 186 -3.3150 2.00000 187 -3.3118 2.00000 188 -3.2821 2.00000 189 -3.2655 2.00000 190 -3.2428 2.00000 191 -3.2394 2.00000 192 -3.2012 2.00000 193 -3.1747 2.00000 194 -3.1139 2.00000 195 -3.1131 2.00000 196 -3.0976 2.00000 197 -3.0307 2.00000 198 -2.9933 2.00000 199 -2.9749 2.00000 200 -2.9415 2.00000 201 -2.8880 2.00000 202 -2.8832 2.00000 203 -2.8380 2.00000 204 -2.8130 2.00000 205 -2.7843 2.00000 206 -2.7413 2.00000 207 -2.7237 2.00000 208 -2.7095 2.00000 209 -2.6032 2.00000 210 -2.5219 2.00000 211 -2.4558 2.00000 212 -2.4243 2.00000 213 -2.4130 2.00000 214 -2.3843 2.00000 215 -2.3520 2.00000 216 -2.3440 2.00000 217 -2.3203 2.00000 218 -2.2062 2.00000 219 -2.1681 2.00000 220 -2.1354 2.00000 221 -2.1155 2.00000 222 -2.1139 2.00000 223 -2.0627 2.00000 224 -2.0004 2.00000 225 -1.9650 2.00000 226 -1.9602 2.00000 227 -1.9567 2.00000 228 -1.9557 2.00000 229 -1.6963 2.00000 230 -1.6884 2.00000 231 -1.6785 2.00000 232 -1.6694 2.00000 233 -1.6485 2.00000 234 -1.6411 2.00000 235 -1.5861 2.00000 236 -1.5666 2.00000 237 -1.4834 2.00000 238 -1.4477 2.00000 239 -1.4325 2.00000 240 -1.4043 2.00000 241 -1.3561 2.00000 242 -1.3393 2.00000 243 -1.3386 2.00000 244 -1.3265 2.00000 245 -1.3066 2.00000 246 -1.3042 2.00000 247 -1.2343 2.00000 248 -1.2299 2.00000 249 -1.1861 2.00000 250 -1.1765 2.00000 251 -1.1583 2.00000 252 -1.1581 2.00000 253 -1.1304 2.00000 254 -1.1198 2.00000 255 -1.1006 2.00000 256 -1.0775 2.00000 257 -1.0767 2.00000 258 -1.0740 2.00000 259 -1.0705 2.00000 260 -1.0500 2.00000 261 -1.0449 2.00000 262 -1.0211 2.00000 263 -1.0141 2.00000 264 -0.9892 2.00000 265 -0.9828 2.00000 266 -0.9717 2.00000 267 -0.9534 2.00000 268 -0.9418 2.00000 269 -0.9161 2.00000 270 -0.9106 2.00000 271 -0.8835 2.00000 272 -0.8800 2.00000 273 -0.8375 2.00000 274 -0.8359 2.00000 275 -0.8156 2.00000 276 -0.7484 2.00000 277 -0.7194 2.00000 278 -0.6905 2.00000 279 -0.5220 2.00000 280 -0.5200 2.00000 281 5.2633 0.00000 282 5.4732 0.00000 283 5.6931 0.00000 284 5.7314 0.00000 285 5.8026 0.00000 286 5.9297 0.00000 287 6.1514 0.00000 288 6.4281 0.00000 289 6.7473 0.00000 290 6.7663 0.00000 291 6.8939 0.00000 292 7.0065 0.00000 293 7.0267 0.00000 294 7.1010 0.00000 295 7.1251 0.00000 296 7.1360 0.00000 297 7.1610 0.00000 298 7.2180 0.00000 299 7.2519 0.00000 300 7.3500 0.00000 301 7.3834 0.00000 302 7.4832 0.00000 303 7.5242 0.00000 304 7.5369 0.00000 305 7.5591 0.00000 306 7.6145 0.00000 307 7.6423 0.00000 308 7.6635 0.00000 309 7.6767 0.00000 310 7.7759 0.00000 311 7.7885 0.00000 312 7.7955 0.00000 313 7.8027 0.00000 314 7.8745 0.00000 315 7.8882 0.00000 316 7.9148 0.00000 317 7.9690 0.00000 318 8.0012 0.00000 319 8.0081 0.00000 320 8.0289 0.00000 321 8.0573 0.00000 322 8.1001 0.00000 323 8.1260 0.00000 324 8.1643 0.00000 325 8.2166 0.00000 326 8.2168 0.00000 327 8.2385 0.00000 328 8.2984 0.00000 329 8.3401 0.00000 330 8.3682 0.00000 331 8.4004 0.00000 332 8.4284 0.00000 333 8.4611 0.00000 334 8.5114 0.00000 335 8.5302 0.00000 336 8.5438 0.00000 337 8.5887 0.00000 338 8.5946 0.00000 339 8.6444 0.00000 340 8.6496 0.00000 341 8.6925 0.00000 342 8.6929 0.00000 343 8.7240 0.00000 344 8.8184 0.00000 345 8.8253 0.00000 346 8.9120 0.00000 347 8.9307 0.00000 348 8.9396 0.00000 349 8.9884 0.00000 350 8.9954 0.00000 351 9.0327 0.00000 352 9.0442 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.117 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.553 -0.000 -0.000 -0.000 -0.001 -0.000 -16.803 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.802 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.024 0.000 0.010 0.025 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.063 0.016 0.000 -0.056 -0.003 0.000 0.000 -0.000 -0.002 0.001 0.000 0.000 3.202 0.000 0.000 -1.200 0.000 0.000 0.031 0.005 0.000 0.000 0.000 -0.010 0.063 0.000 3.047 -0.039 0.000 -1.074 0.040 0.000 0.000 0.028 -0.013 -0.005 -0.024 0.016 0.000 -0.039 3.192 0.000 0.040 -1.202 0.000 0.000 -0.017 -0.011 -0.007 0.000 0.000 -1.200 0.000 0.000 1.209 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.010 -0.056 0.000 -1.074 0.040 0.000 1.111 -0.041 0.000 0.000 -0.023 0.013 0.004 0.025 -0.003 0.000 0.040 -1.202 0.000 -0.041 1.223 0.000 0.000 0.013 0.010 0.008 0.000 0.000 0.031 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.028 -0.017 0.000 -0.023 0.013 0.000 0.000 0.006 0.001 -0.002 -0.000 -0.002 0.000 -0.013 -0.011 0.000 0.013 0.010 0.000 0.000 0.001 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.007 0.000 0.004 0.008 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908008 Edisp (eV): -12.29526 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.93720 1126.93720 1126.93720 Ewald -5169.98903 -8218.44365 -7110.57716 0.00001 -0.00013 382.83510 Hartree 6036.96760 3994.25580 4424.36187 0.00000 0.00000 270.06116 E(xc) -2508.53242 -2513.34287 -2509.43412 0.00003 0.00000 1.11759 Local -9123.00117 -4253.12502 -5565.85189 0.00025 0.00002 -637.41316 n-local -683.54828 -693.32757 -682.75103 0.00273 -0.00292 -2.41624 augment 156.93990 170.78101 155.38722 -0.00029 -0.00003 -0.23571 Kinetic 10178.08894 10401.37111 10175.71723 0.06572 -0.00034 -14.26819 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98159 -14.96638 -13.74346 0.00000 -0.00000 0.45380 ------------------------------------------------------------------------------------- Total -0.11886 0.13963 0.04585 0.00000 0.00000 0.13434 in kB -0.12428 0.14600 0.04794 0.00000 0.00000 0.14047 external pressure = 0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.24 direct lattice vectors reciprocal lattice vectors 19.931539311 0.000000000 -0.246596617 0.050232527 -0.062381745 0.004913208 9.965769656 8.015165326 -0.123298308 0.000000000 0.124763490 0.000000000 -0.939243344 0.000000000 9.602801966 0.001289954 0.000000000 0.104262442 length of vectors 19.933064722 12.789630273 9.648625998 0.080242934 0.124763490 0.104270421 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.198E-05 0.546E+02 0.125E+03 -.101E-04 -.549E+02 0.556E+00 0.136E-19 0.299E+00 -.496E-02 0.490E-07 -.854E-03 0.126E+03 -.198E-05 -.546E+02 -.125E+03 0.101E-04 0.549E+02 -.556E+00 -.136E-19 -.299E+00 0.496E-02 -.490E-07 0.854E-03 -.142E+03 -.328E-05 0.646E+02 0.142E+03 0.194E-04 -.648E+02 0.502E+00 -.169E-20 0.105E+00 0.338E-02 -.536E-07 0.129E-02 0.142E+03 0.328E-05 -.646E+02 -.142E+03 -.194E-04 0.648E+02 -.502E+00 0.169E-20 -.105E+00 -.338E-02 0.536E-07 -.129E-02 -.352E+02 -.732E+02 -.638E+02 0.347E+02 0.727E+02 0.643E+02 0.517E+00 0.520E+00 -.381E+00 0.353E-03 0.106E-02 0.981E-03 0.352E+02 -.732E+02 0.638E+02 -.347E+02 0.727E+02 -.643E+02 -.517E+00 0.520E+00 0.381E+00 -.353E-03 0.106E-02 -.981E-03 0.352E+02 0.732E+02 0.638E+02 -.347E+02 -.727E+02 -.643E+02 -.517E+00 -.520E+00 0.381E+00 -.353E-03 -.106E-02 -.981E-03 -.352E+02 0.732E+02 -.638E+02 0.347E+02 -.727E+02 0.643E+02 0.517E+00 -.520E+00 -.381E+00 0.353E-03 -.106E-02 0.981E-03 -.762E-12 -.251E-13 -.223E-11 -.111E-12 -.968E-13 -.334E-13 -.290E-23 0.000E+00 0.000E+00 0.674E-12 0.104E-11 -.248E-11 0.317E-14 0.136E-13 0.121E-13 -.654E-12 -.186E-12 0.310E-14 0.341E-23 0.000E+00 0.000E+00 0.182E-12 0.117E-11 0.331E-12 -.809E-14 -.201E-14 -.668E-14 0.568E-13 -.264E-13 -.404E-13 0.103E-23 0.000E+00 -.165E-23 0.213E-11 -.283E-12 -.304E-11 0.940E-12 0.316E-11 0.228E-11 0.216E-12 0.179E-12 0.590E-13 -.827E-24 0.000E+00 0.000E+00 -.300E-12 -.107E-11 -.875E-12 -.278E+00 0.560E-01 0.792E+00 0.282E+00 0.109E+00 -.109E+01 -.362E-02 -.153E+00 0.299E+00 0.137E-03 0.827E-03 0.216E-04 0.278E+00 0.560E-01 -.792E+00 -.282E+00 0.109E+00 0.109E+01 0.362E-02 -.153E+00 -.299E+00 -.137E-03 0.827E-03 -.216E-04 0.278E+00 -.560E-01 -.792E+00 -.282E+00 -.109E+00 0.109E+01 0.362E-02 0.153E+00 -.299E+00 -.137E-03 -.827E-03 -.216E-04 -.278E+00 -.560E-01 0.792E+00 0.282E+00 -.109E+00 -.109E+01 -.362E-02 0.153E+00 0.299E+00 0.137E-03 -.827E-03 0.216E-04 -.526E+02 0.584E+01 -.738E+01 0.516E+02 -.779E+01 0.780E+01 0.961E+00 0.196E+01 -.436E+00 -.119E-02 0.398E-02 -.204E-02 0.526E+02 0.584E+01 0.738E+01 -.516E+02 -.779E+01 -.780E+01 -.961E+00 0.196E+01 0.436E+00 0.119E-02 0.398E-02 0.204E-02 0.526E+02 -.584E+01 0.738E+01 -.516E+02 0.779E+01 -.780E+01 -.961E+00 -.196E+01 0.436E+00 0.119E-02 -.398E-02 0.204E-02 -.526E+02 -.584E+01 -.738E+01 0.516E+02 0.779E+01 0.780E+01 0.961E+00 -.196E+01 -.436E+00 -.119E-02 -.398E-02 -.204E-02 0.544E+02 -.659E+01 0.114E+02 -.570E+02 0.824E+01 -.114E+02 0.254E+01 -.166E+01 0.436E-01 -.182E-02 0.934E-03 0.896E-04 -.544E+02 -.659E+01 -.114E+02 0.570E+02 0.824E+01 0.114E+02 -.254E+01 -.166E+01 -.436E-01 0.182E-02 0.934E-03 -.896E-04 -.544E+02 0.659E+01 -.114E+02 0.570E+02 -.824E+01 0.114E+02 -.254E+01 0.166E+01 -.436E-01 0.182E-02 -.934E-03 -.896E-04 0.544E+02 0.659E+01 0.114E+02 -.570E+02 -.824E+01 -.114E+02 0.254E+01 0.166E+01 0.436E-01 -.182E-02 -.934E-03 0.896E-04 0.712E+01 -.535E-06 -.535E+02 -.747E+01 0.107E-04 0.538E+02 0.337E+00 0.000E+00 -.240E+00 0.290E-02 -.580E-07 -.705E-03 -.712E+01 0.535E-06 0.535E+02 0.747E+01 -.107E-04 -.538E+02 -.337E+00 0.000E+00 0.240E+00 -.290E-02 0.580E-07 0.705E-03 0.356E+02 -.583E-06 0.708E+02 -.361E+02 0.743E-05 -.713E+02 0.564E+00 0.542E-19 0.452E+00 0.320E-02 -.335E-07 0.173E-02 -.356E+02 0.583E-06 -.708E+02 0.361E+02 -.743E-05 0.713E+02 -.564E+00 -.542E-19 -.452E+00 -.320E-02 0.335E-07 -.173E-02 0.209E+02 -.816E+02 0.316E+02 -.211E+02 0.818E+02 -.321E+02 0.248E+00 -.136E+00 0.412E+00 -.125E-02 0.476E-03 0.637E-04 -.209E+02 -.816E+02 -.316E+02 0.211E+02 0.818E+02 0.321E+02 -.248E+00 -.136E+00 -.412E+00 0.125E-02 0.476E-03 -.638E-04 -.209E+02 0.816E+02 -.316E+02 0.211E+02 -.818E+02 0.321E+02 -.248E+00 0.136E+00 -.412E+00 0.125E-02 -.476E-03 -.637E-04 0.209E+02 0.816E+02 0.316E+02 -.211E+02 -.818E+02 -.321E+02 0.248E+00 0.136E+00 0.412E+00 -.125E-02 -.476E-03 0.638E-04 0.216E+02 -.230E+03 0.102E+03 -.313E+02 0.266E+03 -.122E+03 0.984E+01 -.353E+02 0.204E+02 0.166E-02 0.347E-02 -.394E-03 -.216E+02 -.230E+03 -.102E+03 0.313E+02 0.266E+03 0.122E+03 -.984E+01 -.353E+02 -.204E+02 -.166E-02 0.347E-02 0.394E-03 -.216E+02 0.230E+03 -.102E+03 0.313E+02 -.266E+03 0.122E+03 -.984E+01 0.353E+02 -.204E+02 -.166E-02 -.347E-02 0.394E-03 0.216E+02 0.230E+03 0.102E+03 -.313E+02 -.266E+03 -.122E+03 0.984E+01 0.353E+02 0.204E+02 0.166E-02 -.347E-02 -.394E-03 0.116E+02 0.235E+03 0.111E+03 -.201E+02 -.271E+03 -.134E+03 0.847E+01 0.361E+02 0.224E+02 0.116E-02 0.262E-02 0.355E-03 -.116E+02 0.235E+03 -.111E+03 0.201E+02 -.271E+03 0.134E+03 -.847E+01 0.361E+02 -.224E+02 -.116E-02 0.262E-02 -.355E-03 -.116E+02 -.235E+03 -.111E+03 0.201E+02 0.271E+03 0.134E+03 -.847E+01 -.361E+02 -.224E+02 -.116E-02 -.262E-02 -.355E-03 0.116E+02 -.235E+03 0.111E+03 -.201E+02 0.271E+03 -.134E+03 0.847E+01 -.361E+02 0.224E+02 0.116E-02 -.262E-02 0.355E-03 0.370E+02 0.176E+02 -.233E+03 -.513E+02 -.198E+02 0.274E+03 0.144E+02 0.216E+01 -.409E+02 0.109E-02 0.292E-02 -.189E-02 -.370E+02 0.176E+02 0.233E+03 0.513E+02 -.198E+02 -.274E+03 -.144E+02 0.216E+01 0.409E+02 -.109E-02 0.292E-02 0.189E-02 -.370E+02 -.176E+02 0.233E+03 0.513E+02 0.198E+02 -.274E+03 -.144E+02 -.216E+01 0.409E+02 -.109E-02 -.292E-02 0.189E-02 0.370E+02 -.176E+02 -.233E+03 -.513E+02 0.198E+02 0.274E+03 0.144E+02 -.216E+01 -.409E+02 0.109E-02 -.292E-02 -.189E-02 -.114E+02 -.203E+03 0.981E+02 0.304E+01 0.237E+03 -.114E+03 0.835E+01 -.341E+02 0.163E+02 -.795E-03 0.372E-02 0.410E-05 0.114E+02 -.203E+03 -.981E+02 -.304E+01 0.237E+03 0.114E+03 -.835E+01 -.341E+02 -.163E+02 0.795E-03 0.372E-02 -.411E-05 0.114E+02 0.203E+03 -.981E+02 -.304E+01 -.237E+03 0.114E+03 -.835E+01 0.341E+02 -.163E+02 0.795E-03 -.372E-02 -.410E-05 -.114E+02 0.203E+03 0.981E+02 0.304E+01 -.237E+03 -.114E+03 0.835E+01 0.341E+02 0.163E+02 -.795E-03 -.372E-02 0.411E-05 0.476E+01 0.193E+03 0.103E+03 -.150E+02 -.225E+03 -.119E+03 0.103E+02 0.319E+02 0.158E+02 0.189E-02 -.723E-03 -.429E-03 -.476E+01 0.193E+03 -.103E+03 0.150E+02 -.225E+03 0.119E+03 -.103E+02 0.319E+02 -.158E+02 -.189E-02 -.723E-03 0.429E-03 -.476E+01 -.193E+03 -.103E+03 0.150E+02 0.225E+03 0.119E+03 -.103E+02 -.319E+02 -.158E+02 -.189E-02 0.723E-03 0.429E-03 0.476E+01 -.193E+03 0.103E+03 -.150E+02 0.225E+03 -.119E+03 0.103E+02 -.319E+02 0.158E+02 0.189E-02 0.723E-03 -.429E-03 0.230E+02 -.179E+02 -.224E+03 -.357E+02 0.199E+02 0.263E+03 0.127E+02 -.194E+01 -.389E+02 0.157E-02 0.271E-02 0.385E-03 -.230E+02 -.179E+02 0.224E+03 0.357E+02 0.199E+02 -.263E+03 -.127E+02 -.194E+01 0.389E+02 -.157E-02 0.271E-02 -.385E-03 -.230E+02 0.179E+02 0.224E+03 0.357E+02 -.199E+02 -.263E+03 -.127E+02 0.194E+01 0.389E+02 -.157E-02 -.271E-02 -.385E-03 0.230E+02 0.179E+02 -.224E+03 -.357E+02 -.199E+02 0.263E+03 0.127E+02 0.194E+01 -.389E+02 0.157E-02 -.271E-02 0.385E-03 -.246E+03 -.464E+02 -.146E+02 0.286E+03 0.527E+02 0.189E+02 -.403E+02 -.637E+01 -.422E+01 -.261E-02 0.105E-02 -.142E-03 0.246E+03 -.464E+02 0.146E+02 -.286E+03 0.527E+02 -.189E+02 0.403E+02 -.637E+01 0.422E+01 0.261E-02 0.105E-02 0.142E-03 0.246E+03 0.464E+02 0.146E+02 -.286E+03 -.527E+02 -.189E+02 0.403E+02 0.637E+01 0.422E+01 0.261E-02 -.105E-02 0.142E-03 -.246E+03 0.464E+02 -.146E+02 0.286E+03 -.527E+02 0.189E+02 -.403E+02 0.637E+01 -.422E+01 -.261E-02 -.105E-02 -.142E-03 -.281E+03 0.176E+02 -.165E+01 0.328E+03 -.196E+02 0.266E+01 -.469E+02 0.201E+01 -.104E+01 0.240E-02 0.115E-02 -.217E-03 0.281E+03 0.176E+02 0.165E+01 -.328E+03 -.196E+02 -.266E+01 0.469E+02 0.201E+01 0.104E+01 -.240E-02 0.115E-02 0.217E-03 0.281E+03 -.176E+02 0.165E+01 -.328E+03 0.196E+02 -.266E+01 0.469E+02 -.201E+01 0.104E+01 -.240E-02 -.115E-02 0.217E-03 -.281E+03 -.176E+02 -.165E+01 0.328E+03 0.196E+02 0.266E+01 -.469E+02 -.201E+01 -.104E+01 0.240E-02 -.115E-02 -.217E-03 -.124E+02 0.645E-05 -.124E+03 -.327E+01 0.224E-05 0.921E+02 0.157E+02 0.000E+00 0.316E+02 0.156E-02 -.600E-09 -.173E-02 0.124E+02 -.645E-05 0.124E+03 0.327E+01 -.224E-05 -.921E+02 -.157E+02 0.000E+00 -.316E+02 -.156E-02 0.607E-09 0.173E-02 -.753E+00 0.385E-05 -.109E+03 -.306E+01 -.441E-06 0.757E+02 0.380E+01 0.271E-19 0.330E+02 -.253E-03 0.410E-07 -.934E-03 0.753E+00 -.385E-05 0.109E+03 0.306E+01 0.441E-06 -.757E+02 -.380E+01 -.271E-19 -.330E+02 0.253E-03 -.410E-07 0.934E-03 0.279E+02 0.528E+02 -.237E+01 -.323E+02 -.208E+02 -.765E+01 0.441E+01 -.319E+02 0.100E+02 0.762E-03 0.859E-03 0.146E-02 -.279E+02 0.528E+02 0.237E+01 0.323E+02 -.208E+02 0.765E+01 -.441E+01 -.319E+02 -.100E+02 -.762E-03 0.859E-03 -.146E-02 -.279E+02 -.528E+02 0.237E+01 0.323E+02 0.208E+02 0.765E+01 -.441E+01 0.319E+02 -.100E+02 -.762E-03 -.859E-03 -.146E-02 0.279E+02 -.528E+02 -.237E+01 -.323E+02 0.208E+02 -.765E+01 0.441E+01 0.319E+02 0.100E+02 0.762E-03 -.859E-03 0.146E-02 0.197E+02 -.108E+03 0.155E+03 -.549E+02 0.101E+03 -.173E+03 0.352E+02 0.652E+01 0.181E+02 0.331E-03 0.337E-02 0.927E-05 -.197E+02 -.108E+03 -.155E+03 0.549E+02 0.101E+03 0.173E+03 -.352E+02 0.652E+01 -.181E+02 -.331E-03 0.337E-02 -.927E-05 -.197E+02 0.108E+03 -.155E+03 0.549E+02 -.101E+03 0.173E+03 -.352E+02 -.652E+01 -.181E+02 -.331E-03 -.337E-02 -.927E-05 0.197E+02 0.108E+03 0.155E+03 -.549E+02 -.101E+03 -.173E+03 0.352E+02 -.652E+01 0.181E+02 0.331E-03 -.337E-02 0.927E-05 0.208E+02 0.958E+02 0.125E+03 -.569E+02 -.820E+02 -.130E+03 0.361E+02 -.138E+02 0.458E+01 0.143E-02 0.375E-02 0.157E-02 -.208E+02 0.958E+02 -.125E+03 0.569E+02 -.820E+02 0.130E+03 -.361E+02 -.138E+02 -.458E+01 -.143E-02 0.375E-02 -.157E-02 -.208E+02 -.958E+02 -.125E+03 0.569E+02 0.820E+02 0.130E+03 -.361E+02 0.138E+02 -.458E+01 -.143E-02 -.375E-02 -.157E-02 0.208E+02 -.958E+02 0.125E+03 -.569E+02 0.820E+02 -.130E+03 0.361E+02 0.138E+02 0.458E+01 0.143E-02 -.375E-02 0.157E-02 -.175E+02 0.334E+02 -.277E+02 0.393E+02 -.115E+02 0.408E+02 -.217E+02 -.220E+02 -.131E+02 0.128E-02 0.137E-02 -.813E-03 0.175E+02 0.334E+02 0.277E+02 -.393E+02 -.115E+02 -.408E+02 0.217E+02 -.220E+02 0.131E+02 -.128E-02 0.137E-02 0.813E-03 0.175E+02 -.334E+02 0.277E+02 -.393E+02 0.115E+02 -.408E+02 0.217E+02 0.220E+02 0.131E+02 -.128E-02 -.137E-02 0.813E-03 -.175E+02 -.334E+02 -.277E+02 0.393E+02 0.115E+02 0.408E+02 -.217E+02 0.220E+02 -.131E+02 0.128E-02 -.137E-02 -.813E-03 0.346E+02 0.437E-05 -.538E+02 -.629E+02 -.103E-05 0.308E+02 0.283E+02 0.000E+00 0.230E+02 -.681E-03 0.175E-07 -.121E-03 -.346E+02 -.437E-05 0.538E+02 0.629E+02 0.103E-05 -.308E+02 -.283E+02 0.000E+00 -.230E+02 0.681E-03 -.175E-07 0.121E-03 -.745E+02 0.766E-06 -.333E+02 0.825E+02 0.113E-06 0.344E+02 -.792E+01 -.529E-22 -.107E+01 0.500E-03 -.115E-07 -.281E-03 0.745E+02 -.766E-06 0.333E+02 -.825E+02 -.113E-06 -.344E+02 0.792E+01 0.529E-22 0.107E+01 -.500E-03 0.115E-07 0.281E-03 0.272E+02 0.341E-06 -.960E+02 -.308E+02 0.435E-06 0.104E+03 0.361E+01 0.424E-21 -.768E+01 0.268E-03 -.107E-07 -.140E-03 -.272E+02 -.341E-06 0.960E+02 0.308E+02 -.435E-06 -.104E+03 -.361E+01 -.424E-21 0.768E+01 -.268E-03 0.107E-07 0.140E-03 -.531E+02 0.368E-06 -.394E+02 0.599E+02 0.450E-07 0.423E+02 -.675E+01 0.000E+00 -.289E+01 -.496E-03 0.426E-09 -.326E-03 0.531E+02 -.368E-06 0.394E+02 -.599E+02 -.450E-07 -.423E+02 0.675E+01 0.000E+00 0.289E+01 0.496E-03 -.424E-09 0.326E-03 0.487E+02 -.124E-06 -.892E+02 -.539E+02 0.148E-06 0.959E+02 0.526E+01 0.000E+00 -.661E+01 0.144E-03 0.660E-10 -.448E-03 -.487E+02 0.124E-06 0.892E+02 0.539E+02 -.148E-06 -.959E+02 -.526E+01 0.000E+00 0.661E+01 -.144E-03 -.646E-10 0.448E-03 -.349E+02 0.278E+02 -.494E+02 0.393E+02 -.298E+02 0.547E+02 -.432E+01 0.195E+01 -.523E+01 0.197E-03 0.520E-04 0.270E-03 0.349E+02 0.278E+02 0.494E+02 -.393E+02 -.298E+02 -.547E+02 0.432E+01 0.195E+01 0.523E+01 -.197E-03 0.520E-04 -.270E-03 0.349E+02 -.278E+02 0.494E+02 -.393E+02 0.298E+02 -.547E+02 0.432E+01 -.195E+01 0.523E+01 -.197E-03 -.520E-04 -.270E-03 -.349E+02 -.278E+02 -.494E+02 0.393E+02 0.298E+02 0.547E+02 -.432E+01 -.195E+01 -.523E+01 0.197E-03 -.520E-04 0.270E-03 0.424E+02 0.647E+02 0.196E+02 -.466E+02 -.707E+02 -.215E+02 0.425E+01 0.606E+01 0.193E+01 0.253E-03 0.239E-03 0.168E-03 -.424E+02 0.647E+02 -.196E+02 0.466E+02 -.707E+02 0.215E+02 -.425E+01 0.606E+01 -.193E+01 -.253E-03 0.239E-03 -.168E-03 -.424E+02 -.647E+02 -.196E+02 0.466E+02 0.707E+02 0.215E+02 -.425E+01 -.606E+01 -.193E+01 -.253E-03 -.239E-03 -.168E-03 0.424E+02 -.647E+02 0.196E+02 -.466E+02 0.707E+02 -.215E+02 0.425E+01 -.606E+01 0.193E+01 0.253E-03 -.239E-03 0.168E-03 -.628E+02 -.185E+02 0.470E+02 0.698E+02 0.182E+02 -.506E+02 -.696E+01 0.383E+00 0.361E+01 0.983E-04 0.365E-03 -.591E-04 0.628E+02 -.185E+02 -.470E+02 -.698E+02 0.182E+02 0.506E+02 0.696E+01 0.383E+00 -.361E+01 -.983E-04 0.365E-03 0.591E-04 0.628E+02 0.185E+02 -.470E+02 -.698E+02 -.182E+02 0.506E+02 0.696E+01 -.383E+00 -.361E+01 -.983E-04 -.365E-03 0.591E-04 -.628E+02 0.185E+02 0.470E+02 0.698E+02 -.182E+02 -.506E+02 -.696E+01 -.383E+00 0.361E+01 0.983E-04 -.365E-03 -.591E-04 -.193E+02 -.456E+02 -.242E+02 0.206E+02 0.491E+02 0.311E+02 -.129E+01 -.353E+01 -.689E+01 0.140E-04 0.632E-03 0.330E-03 0.193E+02 -.456E+02 0.242E+02 -.206E+02 0.491E+02 -.311E+02 0.129E+01 -.353E+01 0.689E+01 -.140E-04 0.632E-03 -.330E-03 0.193E+02 0.456E+02 0.242E+02 -.206E+02 -.491E+02 -.311E+02 0.129E+01 0.353E+01 0.689E+01 -.140E-04 -.632E-03 -.330E-03 -.193E+02 0.456E+02 -.242E+02 0.206E+02 -.491E+02 0.311E+02 -.129E+01 0.353E+01 -.689E+01 0.140E-04 -.632E-03 0.330E-03 -.535E+02 0.290E+02 0.655E+02 0.592E+02 -.299E+02 -.716E+02 -.571E+01 0.897E+00 0.607E+01 0.242E-03 0.489E-03 0.210E-03 0.535E+02 0.290E+02 -.655E+02 -.592E+02 -.299E+02 0.716E+02 0.571E+01 0.897E+00 -.607E+01 -.242E-03 0.489E-03 -.210E-03 0.535E+02 -.290E+02 -.655E+02 -.592E+02 0.299E+02 0.716E+02 0.571E+01 -.897E+00 -.607E+01 -.242E-03 -.489E-03 -.210E-03 -.535E+02 -.290E+02 0.655E+02 0.592E+02 0.299E+02 -.716E+02 -.571E+01 -.897E+00 0.607E+01 0.242E-03 -.489E-03 0.210E-03 -.283E+02 0.484E+02 -.231E+02 0.307E+02 -.523E+02 0.296E+02 -.241E+01 0.384E+01 -.648E+01 0.238E-03 0.364E-03 0.265E-03 0.283E+02 0.484E+02 0.231E+02 -.307E+02 -.523E+02 -.296E+02 0.241E+01 0.384E+01 0.648E+01 -.238E-03 0.364E-03 -.265E-03 0.283E+02 -.484E+02 0.231E+02 -.307E+02 0.523E+02 -.296E+02 0.241E+01 -.384E+01 0.648E+01 -.238E-03 -.364E-03 -.265E-03 -.283E+02 -.484E+02 -.231E+02 0.307E+02 0.523E+02 0.296E+02 -.241E+01 -.384E+01 -.648E+01 0.238E-03 -.364E-03 0.265E-03 -.268E+01 0.803E+02 -.230E+01 0.338E+01 -.880E+02 0.164E+01 -.722E+00 0.769E+01 0.659E+00 0.288E-03 0.133E-03 -.157E-03 0.268E+01 0.803E+02 0.230E+01 -.338E+01 -.880E+02 -.164E+01 0.722E+00 0.769E+01 -.659E+00 -.288E-03 0.133E-03 0.157E-03 0.268E+01 -.803E+02 0.230E+01 -.338E+01 0.880E+02 -.164E+01 0.722E+00 -.769E+01 -.659E+00 -.288E-03 -.133E-03 0.157E-03 -.268E+01 -.803E+02 -.230E+01 0.338E+01 0.880E+02 0.164E+01 -.722E+00 -.769E+01 0.659E+00 0.288E-03 -.133E-03 -.157E-03 0.467E+02 -.113E+02 0.216E+02 -.535E+02 0.131E+02 -.254E+02 0.679E+01 -.185E+01 0.380E+01 0.260E-03 0.381E-03 -.607E-04 -.467E+02 -.113E+02 -.216E+02 0.535E+02 0.131E+02 0.254E+02 -.679E+01 -.185E+01 -.380E+01 -.260E-03 0.381E-03 0.606E-04 -.467E+02 0.113E+02 -.216E+02 0.535E+02 -.131E+02 0.254E+02 -.679E+01 0.185E+01 -.380E+01 -.260E-03 -.381E-03 0.607E-04 0.467E+02 0.113E+02 0.216E+02 -.535E+02 -.131E+02 -.254E+02 0.679E+01 0.185E+01 0.380E+01 0.260E-03 -.381E-03 -.606E-04 -.596E+02 0.677E-06 0.150E+02 0.667E+02 -.125E-05 -.175E+02 -.711E+01 -.424E-21 0.244E+01 -.280E-03 0.919E-08 0.905E-04 0.596E+02 -.677E-06 -.150E+02 -.667E+02 0.125E-05 0.175E+02 0.711E+01 0.424E-21 -.244E+01 0.280E-03 -.919E-08 -.905E-04 0.132E+02 -.216E-07 -.803E+02 -.136E+02 -.970E-07 0.885E+02 0.407E+00 0.000E+00 -.815E+01 -.161E-03 0.887E-08 0.146E-03 -.132E+02 0.216E-07 0.803E+02 0.136E+02 0.970E-07 -.885E+02 -.407E+00 0.000E+00 0.815E+01 0.161E-03 -.887E-08 -.146E-03 ----------------------------------------------------------------------------------------------- 0.493E-10 -.996E-11 0.648E-09 0.391E-13 -.299E-13 0.128E-12 0.705E-14 0.302E-13 0.124E-13 -.629E-11 0.169E-10 -.670E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45428 -0.00000 3.87036 -0.000058 -0.000000 -0.001353 5.53801 -0.00000 5.48584 0.000058 -0.000000 0.001353 2.91305 -0.00000 8.86578 0.003299 -0.000000 0.007782 16.07925 -0.00000 0.49042 -0.003299 -0.000000 -0.007782 23.03504 4.92482 7.78316 0.001889 0.000197 -0.000193 15.88879 4.92482 1.32645 -0.001889 0.000197 0.000193 5.92302 3.09035 1.44975 -0.001889 -0.000197 0.000193 13.06927 3.09035 7.90645 0.001889 -0.000197 -0.000193 9.49615 -0.00000 4.67810 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.51326 4.00758 4.73975 0.000000 -0.000000 -0.000000 14.47903 4.00758 4.61645 0.000000 -0.000000 -0.000000 19.73268 4.01358 2.13112 0.001115 -0.004522 0.001343 19.19116 4.01358 6.97849 -0.001115 -0.004522 -0.001343 9.22539 4.00158 7.10179 -0.001115 0.004522 -0.001343 9.76691 4.00158 2.25442 0.001115 0.004522 0.001343 21.36260 5.26680 4.69818 -0.000074 0.007626 -0.001188 17.56123 5.26680 4.41143 0.000074 0.007626 0.001188 7.59546 2.74836 4.53473 0.000074 -0.007626 0.001188 11.39683 2.74836 4.82148 -0.000074 -0.007626 -0.001188 17.06359 2.75418 9.27277 -0.020521 -0.009830 0.009007 21.86025 2.75418 -0.16316 0.020521 -0.009830 -0.009007 11.89448 5.26099 -0.03986 0.020521 0.009830 -0.009007 7.09782 5.26099 9.39607 -0.020521 0.009830 0.009007 3.93600 -0.00000 2.53475 -0.005289 -0.000000 0.003795 15.05629 -0.00000 6.82146 0.005289 -0.000000 -0.003795 2.22978 -0.00000 5.75145 0.009493 -0.000000 0.011065 16.76252 -0.00000 3.60476 -0.009493 -0.000000 -0.011065 23.47312 6.21942 0.99905 -0.004759 0.001008 -0.004797 15.45071 6.21942 8.11056 0.004759 0.001008 0.004797 5.48494 1.79575 8.23385 0.004759 -0.001008 0.004797 13.50735 1.79575 1.12235 -0.004759 -0.001008 -0.004797 20.46340 3.86471 8.56397 0.001547 -0.001247 0.004150 18.46043 3.86471 0.54564 -0.001547 -0.001247 -0.004150 8.49467 4.15045 0.66894 -0.001547 0.001247 -0.004150 10.49763 4.15045 8.68726 0.001547 0.001247 0.004150 20.96097 4.16380 3.79884 0.004138 -0.013434 -0.004131 17.96287 4.16380 5.31077 -0.004138 -0.013434 0.004131 7.99710 3.85136 5.43407 -0.004138 0.013434 0.004131 10.99520 3.85136 3.92214 0.004138 0.013434 -0.004131 20.77573 5.07484 6.03906 0.003329 0.004088 0.009018 18.14810 5.07484 3.07055 -0.003329 0.004088 -0.009018 8.18233 2.94032 3.19384 -0.003329 -0.004088 -0.009018 10.80996 2.94032 6.16236 0.003329 -0.004088 0.009018 20.92028 6.58239 4.11264 -0.013711 0.014318 0.003948 18.00355 6.58239 4.99697 0.013711 0.014318 -0.003948 8.03778 1.43277 5.12027 0.013711 -0.014318 -0.003948 10.95451 1.43277 4.23594 -0.013711 -0.014318 0.003948 20.39721 1.45282 8.86547 0.000973 0.005143 0.006443 18.52662 1.45282 0.24414 -0.000973 0.005143 -0.006443 8.56085 6.56235 0.36744 -0.000973 -0.005143 -0.006443 10.43144 6.56235 8.98877 0.000973 -0.005143 0.006443 21.32379 2.96099 1.21258 0.012840 -0.006999 -0.004095 17.60005 2.96099 7.89703 -0.012840 -0.006999 0.004095 7.63428 5.05418 8.02033 -0.012840 0.006999 0.004095 11.35802 5.05418 1.33588 0.012840 0.006999 -0.004095 22.84940 5.33918 4.80789 0.002335 -0.010933 0.002208 16.07444 5.33918 4.30172 -0.002335 -0.010933 -0.002208 6.10867 2.67599 4.42502 -0.002335 0.010933 -0.002208 12.88363 2.67599 4.93119 0.002335 0.010933 0.002208 3.39887 2.68834 0.10112 -0.028384 0.004831 0.010808 15.59343 2.68834 9.25509 0.028384 0.004831 -0.010808 25.55920 5.32682 9.13179 0.028384 -0.004831 -0.010808 13.36464 5.32682 -0.02218 -0.028384 -0.004831 0.010808 0.78554 -0.00000 1.92245 -0.010065 -0.000000 0.011896 18.20676 -0.00000 7.43375 0.010065 -0.000000 -0.011896 10.01530 -0.00000 6.64162 -0.013622 -0.000000 -0.009393 8.97699 -0.00000 2.71458 0.013622 -0.000000 0.009393 3.64757 2.72390 6.11069 -0.001985 0.008336 0.000529 15.34473 2.72390 3.24551 0.001985 0.008336 -0.000529 25.31050 5.29126 3.12222 0.001985 -0.008336 -0.000529 13.61334 5.29126 5.98739 -0.001985 -0.008336 0.000529 20.46595 5.83641 1.46698 -0.004965 -0.000315 0.000402 18.45789 5.83641 7.64263 0.004965 -0.000315 -0.000402 8.49212 2.17876 7.76592 0.004965 0.000315 -0.000402 10.50018 2.17876 1.59028 -0.004965 0.000315 0.000402 19.82395 2.16913 6.23552 -0.003661 0.016347 -0.007687 19.09988 2.16913 2.87409 0.003661 0.016347 0.007687 9.13411 5.84603 2.99739 0.003661 -0.016347 0.007687 9.85818 5.84603 6.35882 -0.003661 -0.016347 -0.007687 3.61562 3.00344 3.18786 -0.007921 -0.010480 -0.004073 15.37667 3.00344 6.16834 0.007921 -0.010480 0.004073 25.34244 5.01173 6.04504 0.007921 0.010480 0.004073 13.58139 5.01173 3.06457 -0.007921 0.010480 -0.004073 12.27230 -0.00000 7.94360 0.019780 -0.000000 0.006845 6.72000 -0.00000 1.41261 -0.019780 -0.000000 -0.006845 1.75835 -0.00000 2.06932 -0.001331 -0.000000 0.009534 17.23394 -0.00000 7.28689 0.001331 -0.000000 -0.009534 0.38335 -0.00000 2.80704 -0.024485 -0.000000 -0.006212 18.60894 -0.00000 6.54917 0.024485 -0.000000 0.006212 10.92795 -0.00000 7.04951 0.007097 -0.000000 -0.001934 8.06435 -0.00000 2.30669 -0.007097 -0.000000 0.001934 9.41431 -0.00000 7.40490 0.000851 -0.000000 0.004881 9.57799 -0.00000 1.95131 -0.000851 -0.000000 -0.004881 4.25763 2.42348 6.85171 0.000975 0.002228 0.003167 14.73466 2.42348 2.50449 -0.000975 0.002228 -0.003167 24.70043 5.59168 2.38119 -0.000975 -0.002228 -0.003167 14.22340 5.59168 6.72841 0.000975 -0.002228 0.003167 3.11030 1.92540 5.87060 0.006224 0.003328 0.010825 15.88200 1.92540 3.48561 -0.006224 0.003328 -0.010825 25.84777 6.08977 3.36231 -0.006224 -0.003328 -0.010825 13.07607 6.08977 5.74730 0.006224 -0.003328 0.010825 21.35394 5.79105 1.03434 -0.004195 0.004864 0.013454 17.56990 5.79105 8.07527 0.004195 0.004864 -0.013454 7.60413 2.22411 8.19856 0.004195 -0.004864 -0.013454 11.38817 2.22411 1.15764 -0.004195 -0.004864 0.013454 20.65152 6.27748 2.33205 0.003161 -0.004943 -0.006931 18.27232 6.27748 6.77756 -0.003161 -0.004943 0.006931 8.30655 1.73769 6.90086 -0.003161 0.004943 0.006931 10.68575 1.73769 2.45534 0.003161 0.004943 -0.006931 20.50472 2.06172 5.54614 0.008871 0.013663 -0.007972 18.41912 2.06172 3.56347 -0.008871 0.013663 0.007972 8.45335 5.95345 3.68677 -0.008871 -0.013663 0.007972 10.53895 5.95345 5.66943 0.008871 -0.013663 -0.007972 20.14896 1.68593 7.03386 0.021469 -0.001004 0.001143 18.77487 1.68593 2.07575 -0.021469 -0.001004 -0.001143 8.80910 6.32923 2.19905 -0.021469 0.001004 -0.001143 10.18319 6.32923 7.15715 0.021469 0.001004 0.001143 3.69907 2.02169 3.09803 0.002723 0.004032 0.004131 15.29323 2.02169 6.25817 -0.002723 0.004032 -0.004131 25.25900 5.99347 6.13488 -0.002723 -0.004032 -0.004131 13.66484 5.99347 2.97473 0.002723 -0.004032 0.004131 22.70710 3.21848 2.47058 0.001229 -0.001478 0.003843 16.21674 3.21848 6.63903 -0.001229 -0.001478 -0.003843 6.25097 4.79669 6.76233 -0.001229 0.001478 -0.003843 12.74133 4.79669 2.59388 0.001229 0.001478 0.003843 13.21987 -0.00000 7.64965 0.005776 -0.000000 -0.021099 5.77243 -0.00000 1.70655 -0.005776 -0.000000 0.021099 12.24973 -0.00000 8.92406 -0.005653 -0.000000 0.001375 6.74257 -0.00000 0.43215 0.005653 -0.000000 -0.001375 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8310630629 eV energy without entropy= -689.8310630629 energy(sigma->0) = -689.83106306 d Force = 0.5286515E-03[ 0.436E-03, 0.621E-03] d Energy = 0.5643206E-03-0.357E-04 d Force =-0.2402146E-01[-0.239E-01,-0.241E-01] d Ewald =-0.2263136E+00 0.202E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000564 1 .order -0.000562 -0.000671 -0.000454 (g-gl).g = 0.207E-02 g.g = 0.203E-02 gl.gl = 0.222E-02 g(Force) = 0.195E-02 g(Stress)= 0.855E-04 ortho = 0.107E-03 gamma = 0.93020 trial = 0.31442 opt step = 0.97247 (harmonic = 0.97247) maximal distance =0.00371076 next E = -689.831536 (d E = -0.00104) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.7538037E-03 (-0.2460924E-01) number of electron 560.0000006 magnetization augmentation part 35.0866457 magnetization free energy = -0.677535057303E+03 energy without entropy= -0.677535057303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3492861E-03 (-0.5662173E-03) number of electron 560.0000006 magnetization augmentation part 35.0871579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9988 0.9988 free energy = -0.677535406589E+03 energy without entropy= -0.677535406589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7481084E-04 (-0.2417682E-04) number of electron 560.0000006 magnetization augmentation part 35.0874138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4605 1.0847 1.8364 free energy = -0.677535331778E+03 energy without entropy= -0.677535331778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2706761E-04 (-0.1061771E-04) number of electron 560.0000006 magnetization augmentation part 35.0872380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 2.3207 0.9459 0.9459 free energy = -0.677535304711E+03 energy without entropy= -0.677535304711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1202796E-05 (-0.1759994E-05) number of electron 560.0000006 magnetization augmentation part 35.0872380 magnetization free energy = -0.677535303508E+03 energy without entropy= -0.677535303508E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5533 2 -35.5533 3 -35.1934 4 -35.1934 5 -35.0987 6 -35.0987 7 -35.0987 8 -35.0987 9 -39.1510 10 -39.2186 11 -39.0880 12 -39.0881 13 -39.0808 14 -39.0808 15 -39.0808 16 -39.0808 17 -95.1489 18 -95.1489 19 -95.1489 20 -95.1489 21 -94.8920 22 -94.8920 23 -94.8920 24 -94.8920 25 -93.8959 26 -93.8959 27 -93.3884 28 -93.3884 29 -93.2599 30 -93.2599 31 -93.2599 32 -93.2599 33 -74.4523 34 -74.4523 35 -74.4523 36 -74.4523 37 -74.6401 38 -74.6401 39 -74.6401 40 -74.6401 41 -74.6379 42 -74.6379 43 -74.6379 44 -74.6379 45 -74.8305 46 -74.8305 47 -74.8305 48 -74.8305 49 -74.6371 50 -74.6371 51 -74.6371 52 -74.6371 53 -74.5413 54 -74.5413 55 -74.5413 56 -74.5413 57 -74.7234 58 -74.7234 59 -74.7234 60 -74.7234 61 -74.2189 62 -74.2189 63 -74.2189 64 -74.2189 65 -75.2219 66 -75.2219 67 -74.9008 68 -74.9008 69 -75.1294 70 -75.1294 71 -75.1294 72 -75.1294 73 -74.8922 74 -74.8922 75 -74.8922 76 -74.8922 77 -75.2993 78 -75.2993 79 -75.2993 80 -75.2993 81 -75.1740 82 -75.1741 83 -75.1740 84 -75.1741 85 -75.0859 86 -75.0859 87 -38.7397 88 -38.7397 89 -39.1150 90 -39.1150 91 -38.0425 92 -38.0425 93 -38.9822 94 -38.9822 95 -38.2814 96 -38.2814 97 -38.2814 98 -38.2814 99 -38.5983 100 -38.5984 101 -38.5983 102 -38.5984 103 -38.2956 104 -38.2956 105 -38.2956 106 -38.2956 107 -38.5270 108 -38.5270 109 -38.5270 110 -38.5270 111 -39.0589 112 -39.0588 113 -39.0589 114 -39.0588 115 -38.7308 116 -38.7308 117 -38.7308 118 -38.7308 119 -38.6618 120 -38.6618 121 -38.6618 122 -38.6618 123 -38.5296 124 -38.5296 125 -38.5296 126 -38.5296 127 -38.5995 128 -38.5995 129 -38.7554 130 -38.7554 E-fermi : -0.2759 XC(G=0): -8.5168 alpha+bet : -7.6891 Fermi energy: -0.2758978247 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2691 2.00000 2 -28.2691 2.00000 3 -27.9259 2.00000 4 -27.9258 2.00000 5 -27.8265 2.00000 6 -27.8265 2.00000 7 -27.8204 2.00000 8 -27.8204 2.00000 9 -23.5769 2.00000 10 -23.5682 2.00000 11 -23.5127 2.00000 12 -23.5097 2.00000 13 -23.2834 2.00000 14 -23.2776 2.00000 15 -23.2223 2.00000 16 -23.2178 2.00000 17 -20.0844 2.00000 18 -20.0626 2.00000 19 -20.0050 2.00000 20 -19.9905 2.00000 21 -19.9560 2.00000 22 -19.9318 2.00000 23 -19.9305 2.00000 24 -19.9284 2.00000 25 -19.8492 2.00000 26 -19.8442 2.00000 27 -19.8425 2.00000 28 -19.8317 2.00000 29 -19.7370 2.00000 30 -19.7337 2.00000 31 -19.7105 2.00000 32 -19.7036 2.00000 33 -19.6987 2.00000 34 -19.6856 2.00000 35 -19.6773 2.00000 36 -19.6720 2.00000 37 -19.4364 2.00000 38 -19.3940 2.00000 39 -19.3886 2.00000 40 -19.3790 2.00000 41 -19.3399 2.00000 42 -19.3379 2.00000 43 -19.3211 2.00000 44 -19.3172 2.00000 45 -19.2974 2.00000 46 -19.2962 2.00000 47 -19.2436 2.00000 48 -19.2363 2.00000 49 -19.2171 2.00000 50 -19.1748 2.00000 51 -19.1309 2.00000 52 -19.1115 2.00000 53 -19.1076 2.00000 54 -19.0959 2.00000 55 -19.0485 2.00000 56 -19.0458 2.00000 57 -19.0449 2.00000 58 -19.0305 2.00000 59 -18.9966 2.00000 60 -18.9726 2.00000 61 -18.9367 2.00000 62 -18.9095 2.00000 63 -13.5434 2.00000 64 -13.5420 2.00000 65 -13.0083 2.00000 66 -13.0023 2.00000 67 -12.9586 2.00000 68 -12.9556 2.00000 69 -12.8709 2.00000 70 -12.8676 2.00000 71 -11.7713 2.00000 72 -11.7712 2.00000 73 -11.7681 2.00000 74 -11.7664 2.00000 75 -11.7422 2.00000 76 -11.7420 2.00000 77 -11.4579 2.00000 78 -11.4546 2.00000 79 -11.4287 2.00000 80 -11.4249 2.00000 81 -11.4191 2.00000 82 -11.4183 2.00000 83 -11.3989 2.00000 84 -11.3934 2.00000 85 -11.3696 2.00000 86 -11.3655 2.00000 87 -11.3402 2.00000 88 -11.3364 2.00000 89 -11.3138 2.00000 90 -11.3107 2.00000 91 -11.3096 2.00000 92 -11.3096 2.00000 93 -11.2982 2.00000 94 -11.2968 2.00000 95 -9.6179 2.00000 96 -9.4508 2.00000 97 -9.4133 2.00000 98 -9.2846 2.00000 99 -9.2455 2.00000 100 -9.0456 2.00000 101 -9.0361 2.00000 102 -8.8838 2.00000 103 -8.1209 2.00000 104 -8.0024 2.00000 105 -7.8976 2.00000 106 -7.8872 2.00000 107 -7.8558 2.00000 108 -7.8545 2.00000 109 -7.7982 2.00000 110 -7.7966 2.00000 111 -7.7538 2.00000 112 -7.6873 2.00000 113 -7.6668 2.00000 114 -7.6556 2.00000 115 -7.6127 2.00000 116 -7.5863 2.00000 117 -7.5800 2.00000 118 -7.5551 2.00000 119 -7.5094 2.00000 120 -7.5066 2.00000 121 -7.4408 2.00000 122 -7.3619 2.00000 123 -7.3523 2.00000 124 -7.2364 2.00000 125 -7.1564 2.00000 126 -7.1560 2.00000 127 -7.1230 2.00000 128 -7.0569 2.00000 129 -6.9451 2.00000 130 -6.9068 2.00000 131 -6.8083 2.00000 132 -6.8004 2.00000 133 -6.7585 2.00000 134 -6.7490 2.00000 135 -6.7005 2.00000 136 -6.6581 2.00000 137 -6.5693 2.00000 138 -6.5441 2.00000 139 -6.5370 2.00000 140 -6.4241 2.00000 141 -6.4121 2.00000 142 -6.4000 2.00000 143 -6.2737 2.00000 144 -6.2663 2.00000 145 -6.1205 2.00000 146 -6.1167 2.00000 147 -5.9285 2.00000 148 -5.8890 2.00000 149 -5.5284 2.00000 150 -5.4900 2.00000 151 -5.3577 2.00000 152 -5.3376 2.00000 153 -5.1249 2.00000 154 -5.0840 2.00000 155 -5.0696 2.00000 156 -5.0110 2.00000 157 -4.9998 2.00000 158 -4.8418 2.00000 159 -4.7343 2.00000 160 -4.7117 2.00000 161 -4.7017 2.00000 162 -4.6078 2.00000 163 -4.5810 2.00000 164 -4.5404 2.00000 165 -4.5044 2.00000 166 -4.4779 2.00000 167 -4.3237 2.00000 168 -4.3080 2.00000 169 -3.9597 2.00000 170 -3.8770 2.00000 171 -3.8459 2.00000 172 -3.8028 2.00000 173 -3.7773 2.00000 174 -3.7561 2.00000 175 -3.6746 2.00000 176 -3.6417 2.00000 177 -3.6351 2.00000 178 -3.6071 2.00000 179 -3.5674 2.00000 180 -3.5178 2.00000 181 -3.4328 2.00000 182 -3.4319 2.00000 183 -3.4287 2.00000 184 -3.4003 2.00000 185 -3.3598 2.00000 186 -3.3454 2.00000 187 -3.3158 2.00000 188 -3.2890 2.00000 189 -3.2859 2.00000 190 -3.2622 2.00000 191 -3.1989 2.00000 192 -3.1577 2.00000 193 -3.1361 2.00000 194 -3.1119 2.00000 195 -3.0833 2.00000 196 -3.0067 2.00000 197 -3.0047 2.00000 198 -2.9862 2.00000 199 -2.9700 2.00000 200 -2.9195 2.00000 201 -2.9035 2.00000 202 -2.8262 2.00000 203 -2.7781 2.00000 204 -2.7655 2.00000 205 -2.7572 2.00000 206 -2.7295 2.00000 207 -2.7061 2.00000 208 -2.6896 2.00000 209 -2.5757 2.00000 210 -2.5596 2.00000 211 -2.4611 2.00000 212 -2.4324 2.00000 213 -2.4204 2.00000 214 -2.4177 2.00000 215 -2.3458 2.00000 216 -2.3225 2.00000 217 -2.3131 2.00000 218 -2.2701 2.00000 219 -2.2338 2.00000 220 -2.1793 2.00000 221 -2.1110 2.00000 222 -2.1025 2.00000 223 -2.0918 2.00000 224 -1.9738 2.00000 225 -1.9686 2.00000 226 -1.9550 2.00000 227 -1.9406 2.00000 228 -1.9271 2.00000 229 -1.7167 2.00000 230 -1.7134 2.00000 231 -1.7035 2.00000 232 -1.6867 2.00000 233 -1.6526 2.00000 234 -1.6513 2.00000 235 -1.5723 2.00000 236 -1.5453 2.00000 237 -1.4595 2.00000 238 -1.4437 2.00000 239 -1.4410 2.00000 240 -1.3730 2.00000 241 -1.3424 2.00000 242 -1.3385 2.00000 243 -1.3292 2.00000 244 -1.3270 2.00000 245 -1.3087 2.00000 246 -1.2609 2.00000 247 -1.2507 2.00000 248 -1.2362 2.00000 249 -1.2304 2.00000 250 -1.1939 2.00000 251 -1.1666 2.00000 252 -1.1488 2.00000 253 -1.1381 2.00000 254 -1.1103 2.00000 255 -1.1037 2.00000 256 -1.0944 2.00000 257 -1.0745 2.00000 258 -1.0688 2.00000 259 -1.0612 2.00000 260 -1.0521 2.00000 261 -1.0251 2.00000 262 -1.0149 2.00000 263 -1.0091 2.00000 264 -1.0050 2.00000 265 -1.0025 2.00000 266 -0.9886 2.00000 267 -0.9387 2.00000 268 -0.9245 2.00000 269 -0.9024 2.00000 270 -0.8886 2.00000 271 -0.8456 2.00000 272 -0.8442 2.00000 273 -0.8396 2.00000 274 -0.8222 2.00000 275 -0.7495 2.00000 276 -0.7423 2.00000 277 -0.7292 2.00000 278 -0.7190 2.00000 279 -0.5271 2.00000 280 -0.5176 2.00000 281 4.4296 0.00000 282 5.5659 0.00000 283 5.7381 0.00000 284 6.0741 0.00000 285 6.1752 0.00000 286 6.3268 0.00000 287 6.3975 0.00000 288 6.4396 0.00000 289 6.5836 0.00000 290 6.6916 0.00000 291 6.7791 0.00000 292 6.8811 0.00000 293 6.9449 0.00000 294 6.9739 0.00000 295 7.1151 0.00000 296 7.1171 0.00000 297 7.1247 0.00000 298 7.2183 0.00000 299 7.3209 0.00000 300 7.4227 0.00000 301 7.4572 0.00000 302 7.4882 0.00000 303 7.5290 0.00000 304 7.5474 0.00000 305 7.5502 0.00000 306 7.5683 0.00000 307 7.5822 0.00000 308 7.7041 0.00000 309 7.7062 0.00000 310 7.7500 0.00000 311 7.7856 0.00000 312 7.7941 0.00000 313 7.8321 0.00000 314 7.9124 0.00000 315 7.9211 0.00000 316 7.9244 0.00000 317 7.9572 0.00000 318 7.9600 0.00000 319 7.9859 0.00000 320 8.0159 0.00000 321 8.0452 0.00000 322 8.0568 0.00000 323 8.1079 0.00000 324 8.1740 0.00000 325 8.2258 0.00000 326 8.2324 0.00000 327 8.2333 0.00000 328 8.2840 0.00000 329 8.3405 0.00000 330 8.3742 0.00000 331 8.4194 0.00000 332 8.4513 0.00000 333 8.4689 0.00000 334 8.4894 0.00000 335 8.4938 0.00000 336 8.5226 0.00000 337 8.5646 0.00000 338 8.5739 0.00000 339 8.6560 0.00000 340 8.6796 0.00000 341 8.6890 0.00000 342 8.7129 0.00000 343 8.7365 0.00000 344 8.7485 0.00000 345 8.7632 0.00000 346 8.8230 0.00000 347 8.8449 0.00000 348 8.8856 0.00000 349 8.9012 0.00000 350 8.9893 0.00000 351 9.0025 0.00000 352 9.0248 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2691 2.00000 2 -28.2691 2.00000 3 -27.9258 2.00000 4 -27.9258 2.00000 5 -27.8265 2.00000 6 -27.8265 2.00000 7 -27.8204 2.00000 8 -27.8204 2.00000 9 -23.5762 2.00000 10 -23.5689 2.00000 11 -23.5135 2.00000 12 -23.5089 2.00000 13 -23.2838 2.00000 14 -23.2772 2.00000 15 -23.2219 2.00000 16 -23.2183 2.00000 17 -20.0843 2.00000 18 -20.0620 2.00000 19 -20.0053 2.00000 20 -19.9921 2.00000 21 -19.9525 2.00000 22 -19.9340 2.00000 23 -19.9297 2.00000 24 -19.9285 2.00000 25 -19.8516 2.00000 26 -19.8448 2.00000 27 -19.8400 2.00000 28 -19.8325 2.00000 29 -19.7356 2.00000 30 -19.7349 2.00000 31 -19.7139 2.00000 32 -19.7012 2.00000 33 -19.6954 2.00000 34 -19.6853 2.00000 35 -19.6813 2.00000 36 -19.6701 2.00000 37 -19.4344 2.00000 38 -19.3943 2.00000 39 -19.3906 2.00000 40 -19.3800 2.00000 41 -19.3439 2.00000 42 -19.3340 2.00000 43 -19.3200 2.00000 44 -19.3188 2.00000 45 -19.2976 2.00000 46 -19.2938 2.00000 47 -19.2502 2.00000 48 -19.2329 2.00000 49 -19.2094 2.00000 50 -19.1803 2.00000 51 -19.1297 2.00000 52 -19.1117 2.00000 53 -19.1072 2.00000 54 -19.0969 2.00000 55 -19.0484 2.00000 56 -19.0460 2.00000 57 -19.0454 2.00000 58 -19.0298 2.00000 59 -18.9966 2.00000 60 -18.9724 2.00000 61 -18.9367 2.00000 62 -18.9097 2.00000 63 -13.5427 2.00000 64 -13.5427 2.00000 65 -13.0057 2.00000 66 -13.0051 2.00000 67 -12.9573 2.00000 68 -12.9569 2.00000 69 -12.8693 2.00000 70 -12.8689 2.00000 71 -11.7715 2.00000 72 -11.7711 2.00000 73 -11.7676 2.00000 74 -11.7669 2.00000 75 -11.7421 2.00000 76 -11.7421 2.00000 77 -11.4565 2.00000 78 -11.4563 2.00000 79 -11.4282 2.00000 80 -11.4279 2.00000 81 -11.4173 2.00000 82 -11.4170 2.00000 83 -11.3967 2.00000 84 -11.3966 2.00000 85 -11.3674 2.00000 86 -11.3673 2.00000 87 -11.3382 2.00000 88 -11.3382 2.00000 89 -11.3126 2.00000 90 -11.3123 2.00000 91 -11.3097 2.00000 92 -11.3095 2.00000 93 -11.2975 2.00000 94 -11.2974 2.00000 95 -9.6042 2.00000 96 -9.4884 2.00000 97 -9.3963 2.00000 98 -9.2857 2.00000 99 -9.2133 2.00000 100 -9.1004 2.00000 101 -8.9990 2.00000 102 -8.8922 2.00000 103 -8.1127 2.00000 104 -8.0036 2.00000 105 -7.9455 2.00000 106 -7.8621 2.00000 107 -7.8486 2.00000 108 -7.8417 2.00000 109 -7.7987 2.00000 110 -7.7981 2.00000 111 -7.7347 2.00000 112 -7.7298 2.00000 113 -7.6331 2.00000 114 -7.6271 2.00000 115 -7.6142 2.00000 116 -7.6011 2.00000 117 -7.5777 2.00000 118 -7.5717 2.00000 119 -7.5119 2.00000 120 -7.5028 2.00000 121 -7.4291 2.00000 122 -7.3774 2.00000 123 -7.3094 2.00000 124 -7.2491 2.00000 125 -7.1998 2.00000 126 -7.1511 2.00000 127 -7.1266 2.00000 128 -7.1174 2.00000 129 -6.8897 2.00000 130 -6.8768 2.00000 131 -6.8403 2.00000 132 -6.8007 2.00000 133 -6.7515 2.00000 134 -6.7071 2.00000 135 -6.7034 2.00000 136 -6.6563 2.00000 137 -6.6023 2.00000 138 -6.5675 2.00000 139 -6.5161 2.00000 140 -6.4285 2.00000 141 -6.4099 2.00000 142 -6.4008 2.00000 143 -6.2700 2.00000 144 -6.2678 2.00000 145 -6.1269 2.00000 146 -6.1083 2.00000 147 -5.9206 2.00000 148 -5.8974 2.00000 149 -5.5156 2.00000 150 -5.4988 2.00000 151 -5.3766 2.00000 152 -5.3340 2.00000 153 -5.1080 2.00000 154 -5.0913 2.00000 155 -5.0690 2.00000 156 -5.0266 2.00000 157 -4.9259 2.00000 158 -4.8984 2.00000 159 -4.7339 2.00000 160 -4.7335 2.00000 161 -4.6376 2.00000 162 -4.6151 2.00000 163 -4.5794 2.00000 164 -4.5624 2.00000 165 -4.5040 2.00000 166 -4.4938 2.00000 167 -4.3309 2.00000 168 -4.3050 2.00000 169 -3.9700 2.00000 170 -3.8913 2.00000 171 -3.8259 2.00000 172 -3.8008 2.00000 173 -3.7747 2.00000 174 -3.7464 2.00000 175 -3.6947 2.00000 176 -3.6766 2.00000 177 -3.6051 2.00000 178 -3.5989 2.00000 179 -3.5688 2.00000 180 -3.5408 2.00000 181 -3.4378 2.00000 182 -3.4298 2.00000 183 -3.4069 2.00000 184 -3.3877 2.00000 185 -3.3443 2.00000 186 -3.3419 2.00000 187 -3.3229 2.00000 188 -3.3134 2.00000 189 -3.2741 2.00000 190 -3.2587 2.00000 191 -3.2095 2.00000 192 -3.1333 2.00000 193 -3.1291 2.00000 194 -3.0995 2.00000 195 -3.0788 2.00000 196 -3.0491 2.00000 197 -3.0410 2.00000 198 -3.0027 2.00000 199 -2.9491 2.00000 200 -2.8981 2.00000 201 -2.8635 2.00000 202 -2.8504 2.00000 203 -2.7645 2.00000 204 -2.7638 2.00000 205 -2.7426 2.00000 206 -2.7345 2.00000 207 -2.7086 2.00000 208 -2.6940 2.00000 209 -2.5851 2.00000 210 -2.5529 2.00000 211 -2.4545 2.00000 212 -2.4514 2.00000 213 -2.4015 2.00000 214 -2.3941 2.00000 215 -2.3557 2.00000 216 -2.3236 2.00000 217 -2.3153 2.00000 218 -2.2972 2.00000 219 -2.2538 2.00000 220 -2.1510 2.00000 221 -2.1231 2.00000 222 -2.0953 2.00000 223 -2.0802 2.00000 224 -1.9780 2.00000 225 -1.9745 2.00000 226 -1.9524 2.00000 227 -1.9488 2.00000 228 -1.9335 2.00000 229 -1.7168 2.00000 230 -1.7139 2.00000 231 -1.6900 2.00000 232 -1.6779 2.00000 233 -1.6684 2.00000 234 -1.6214 2.00000 235 -1.5652 2.00000 236 -1.5631 2.00000 237 -1.4694 2.00000 238 -1.4613 2.00000 239 -1.4238 2.00000 240 -1.3680 2.00000 241 -1.3655 2.00000 242 -1.3395 2.00000 243 -1.3120 2.00000 244 -1.3115 2.00000 245 -1.3030 2.00000 246 -1.2780 2.00000 247 -1.2584 2.00000 248 -1.2442 2.00000 249 -1.2195 2.00000 250 -1.1888 2.00000 251 -1.1764 2.00000 252 -1.1530 2.00000 253 -1.1415 2.00000 254 -1.1320 2.00000 255 -1.1039 2.00000 256 -1.0988 2.00000 257 -1.0783 2.00000 258 -1.0596 2.00000 259 -1.0595 2.00000 260 -1.0338 2.00000 261 -1.0332 2.00000 262 -1.0094 2.00000 263 -0.9999 2.00000 264 -0.9961 2.00000 265 -0.9768 2.00000 266 -0.9609 2.00000 267 -0.9506 2.00000 268 -0.9431 2.00000 269 -0.9123 2.00000 270 -0.9010 2.00000 271 -0.8772 2.00000 272 -0.8449 2.00000 273 -0.8408 2.00000 274 -0.8171 2.00000 275 -0.7642 2.00000 276 -0.7339 2.00000 277 -0.7242 2.00000 278 -0.6922 2.00000 279 -0.5357 2.00000 280 -0.5253 2.00000 281 4.7836 0.00000 282 4.9378 0.00000 283 5.8546 0.00000 284 5.9310 0.00000 285 6.2255 0.00000 286 6.3939 0.00000 287 6.4127 0.00000 288 6.4794 0.00000 289 6.6450 0.00000 290 6.7462 0.00000 291 6.8979 0.00000 292 6.9686 0.00000 293 7.0245 0.00000 294 7.0348 0.00000 295 7.0361 0.00000 296 7.1570 0.00000 297 7.1834 0.00000 298 7.2943 0.00000 299 7.3054 0.00000 300 7.3223 0.00000 301 7.3886 0.00000 302 7.3970 0.00000 303 7.4948 0.00000 304 7.5444 0.00000 305 7.5635 0.00000 306 7.6220 0.00000 307 7.6450 0.00000 308 7.6498 0.00000 309 7.6706 0.00000 310 7.7202 0.00000 311 7.7359 0.00000 312 7.7771 0.00000 313 7.8094 0.00000 314 7.8250 0.00000 315 7.8658 0.00000 316 7.9108 0.00000 317 7.9271 0.00000 318 7.9786 0.00000 319 7.9936 0.00000 320 8.0249 0.00000 321 8.0567 0.00000 322 8.1195 0.00000 323 8.1221 0.00000 324 8.1628 0.00000 325 8.2252 0.00000 326 8.2373 0.00000 327 8.2613 0.00000 328 8.2682 0.00000 329 8.3304 0.00000 330 8.3395 0.00000 331 8.3540 0.00000 332 8.3906 0.00000 333 8.4369 0.00000 334 8.4663 0.00000 335 8.5278 0.00000 336 8.5547 0.00000 337 8.5569 0.00000 338 8.5974 0.00000 339 8.6511 0.00000 340 8.6914 0.00000 341 8.7121 0.00000 342 8.7241 0.00000 343 8.7478 0.00000 344 8.7582 0.00000 345 8.7608 0.00000 346 8.8185 0.00000 347 8.8763 0.00000 348 8.9171 0.00000 349 8.9288 0.00000 350 8.9562 0.00000 351 8.9803 0.00000 352 9.0027 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2691 2.00000 2 -28.2691 2.00000 3 -27.9259 2.00000 4 -27.9258 2.00000 5 -27.8265 2.00000 6 -27.8265 2.00000 7 -27.8205 2.00000 8 -27.8204 2.00000 9 -23.5755 2.00000 10 -23.5696 2.00000 11 -23.5143 2.00000 12 -23.5081 2.00000 13 -23.2842 2.00000 14 -23.2768 2.00000 15 -23.2215 2.00000 16 -23.2187 2.00000 17 -20.0845 2.00000 18 -20.0624 2.00000 19 -20.0049 2.00000 20 -19.9900 2.00000 21 -19.9491 2.00000 22 -19.9339 2.00000 23 -19.9330 2.00000 24 -19.9311 2.00000 25 -19.8549 2.00000 26 -19.8413 2.00000 27 -19.8395 2.00000 28 -19.8331 2.00000 29 -19.7364 2.00000 30 -19.7337 2.00000 31 -19.7160 2.00000 32 -19.6964 2.00000 33 -19.6950 2.00000 34 -19.6890 2.00000 35 -19.6824 2.00000 36 -19.6685 2.00000 37 -19.4324 2.00000 38 -19.3945 2.00000 39 -19.3924 2.00000 40 -19.3806 2.00000 41 -19.3484 2.00000 42 -19.3299 2.00000 43 -19.3218 2.00000 44 -19.3170 2.00000 45 -19.2979 2.00000 46 -19.2921 2.00000 47 -19.2561 2.00000 48 -19.2251 2.00000 49 -19.2051 2.00000 50 -19.1866 2.00000 51 -19.1308 2.00000 52 -19.1119 2.00000 53 -19.1066 2.00000 54 -19.0965 2.00000 55 -19.0482 2.00000 56 -19.0461 2.00000 57 -19.0461 2.00000 58 -19.0289 2.00000 59 -18.9967 2.00000 60 -18.9722 2.00000 61 -18.9367 2.00000 62 -18.9099 2.00000 63 -13.5433 2.00000 64 -13.5421 2.00000 65 -13.0082 2.00000 66 -13.0026 2.00000 67 -12.9581 2.00000 68 -12.9558 2.00000 69 -12.8711 2.00000 70 -12.8672 2.00000 71 -11.7717 2.00000 72 -11.7710 2.00000 73 -11.7675 2.00000 74 -11.7671 2.00000 75 -11.7423 2.00000 76 -11.7419 2.00000 77 -11.4578 2.00000 78 -11.4547 2.00000 79 -11.4284 2.00000 80 -11.4256 2.00000 81 -11.4198 2.00000 82 -11.4178 2.00000 83 -11.3994 2.00000 84 -11.3929 2.00000 85 -11.3692 2.00000 86 -11.3663 2.00000 87 -11.3404 2.00000 88 -11.3362 2.00000 89 -11.3142 2.00000 90 -11.3103 2.00000 91 -11.3101 2.00000 92 -11.3092 2.00000 93 -11.2983 2.00000 94 -11.2968 2.00000 95 -9.6183 2.00000 96 -9.4444 2.00000 97 -9.4038 2.00000 98 -9.2610 2.00000 99 -9.2608 2.00000 100 -9.0791 2.00000 101 -9.0668 2.00000 102 -8.8400 2.00000 103 -8.1144 2.00000 104 -8.0101 2.00000 105 -7.9142 2.00000 106 -7.9001 2.00000 107 -7.8464 2.00000 108 -7.8462 2.00000 109 -7.8168 2.00000 110 -7.7909 2.00000 111 -7.7509 2.00000 112 -7.6682 2.00000 113 -7.6471 2.00000 114 -7.6469 2.00000 115 -7.6071 2.00000 116 -7.5949 2.00000 117 -7.5736 2.00000 118 -7.5623 2.00000 119 -7.5081 2.00000 120 -7.4866 2.00000 121 -7.4258 2.00000 122 -7.4044 2.00000 123 -7.3582 2.00000 124 -7.2540 2.00000 125 -7.1592 2.00000 126 -7.1463 2.00000 127 -7.1290 2.00000 128 -7.0624 2.00000 129 -6.9810 2.00000 130 -6.9161 2.00000 131 -6.7737 2.00000 132 -6.7687 2.00000 133 -6.7609 2.00000 134 -6.7179 2.00000 135 -6.6772 2.00000 136 -6.6752 2.00000 137 -6.6077 2.00000 138 -6.5827 2.00000 139 -6.5182 2.00000 140 -6.4196 2.00000 141 -6.4108 2.00000 142 -6.3936 2.00000 143 -6.2779 2.00000 144 -6.2627 2.00000 145 -6.1363 2.00000 146 -6.0969 2.00000 147 -5.9128 2.00000 148 -5.9061 2.00000 149 -5.5467 2.00000 150 -5.4486 2.00000 151 -5.3981 2.00000 152 -5.3302 2.00000 153 -5.1213 2.00000 154 -5.1054 2.00000 155 -5.0358 2.00000 156 -5.0255 2.00000 157 -4.9535 2.00000 158 -4.8526 2.00000 159 -4.7738 2.00000 160 -4.7281 2.00000 161 -4.6571 2.00000 162 -4.5924 2.00000 163 -4.5756 2.00000 164 -4.5427 2.00000 165 -4.5169 2.00000 166 -4.5024 2.00000 167 -4.3355 2.00000 168 -4.3028 2.00000 169 -3.9859 2.00000 170 -3.8707 2.00000 171 -3.8461 2.00000 172 -3.8010 2.00000 173 -3.7689 2.00000 174 -3.7615 2.00000 175 -3.6650 2.00000 176 -3.6472 2.00000 177 -3.6385 2.00000 178 -3.5849 2.00000 179 -3.5659 2.00000 180 -3.5530 2.00000 181 -3.4663 2.00000 182 -3.4196 2.00000 183 -3.4112 2.00000 184 -3.3880 2.00000 185 -3.3579 2.00000 186 -3.3324 2.00000 187 -3.3195 2.00000 188 -3.2998 2.00000 189 -3.2706 2.00000 190 -3.2540 2.00000 191 -3.2066 2.00000 192 -3.1679 2.00000 193 -3.1358 2.00000 194 -3.1019 2.00000 195 -3.0589 2.00000 196 -3.0368 2.00000 197 -3.0267 2.00000 198 -2.9782 2.00000 199 -2.9609 2.00000 200 -2.8947 2.00000 201 -2.8745 2.00000 202 -2.8233 2.00000 203 -2.7691 2.00000 204 -2.7642 2.00000 205 -2.7620 2.00000 206 -2.7275 2.00000 207 -2.7265 2.00000 208 -2.6802 2.00000 209 -2.5971 2.00000 210 -2.5449 2.00000 211 -2.4803 2.00000 212 -2.4337 2.00000 213 -2.3902 2.00000 214 -2.3869 2.00000 215 -2.3810 2.00000 216 -2.3199 2.00000 217 -2.3190 2.00000 218 -2.2575 2.00000 219 -2.2231 2.00000 220 -2.1955 2.00000 221 -2.1053 2.00000 222 -2.0967 2.00000 223 -2.0948 2.00000 224 -1.9837 2.00000 225 -1.9836 2.00000 226 -1.9712 2.00000 227 -1.9449 2.00000 228 -1.9279 2.00000 229 -1.7136 2.00000 230 -1.7071 2.00000 231 -1.6892 2.00000 232 -1.6792 2.00000 233 -1.6733 2.00000 234 -1.6206 2.00000 235 -1.5688 2.00000 236 -1.5568 2.00000 237 -1.4543 2.00000 238 -1.4534 2.00000 239 -1.4490 2.00000 240 -1.3901 2.00000 241 -1.3721 2.00000 242 -1.3311 2.00000 243 -1.3230 2.00000 244 -1.3183 2.00000 245 -1.2962 2.00000 246 -1.2894 2.00000 247 -1.2390 2.00000 248 -1.2219 2.00000 249 -1.2120 2.00000 250 -1.1946 2.00000 251 -1.1822 2.00000 252 -1.1516 2.00000 253 -1.1428 2.00000 254 -1.1324 2.00000 255 -1.0927 2.00000 256 -1.0799 2.00000 257 -1.0754 2.00000 258 -1.0734 2.00000 259 -1.0705 2.00000 260 -1.0545 2.00000 261 -1.0336 2.00000 262 -1.0315 2.00000 263 -1.0015 2.00000 264 -0.9724 2.00000 265 -0.9675 2.00000 266 -0.9667 2.00000 267 -0.9572 2.00000 268 -0.9254 2.00000 269 -0.9001 2.00000 270 -0.8906 2.00000 271 -0.8807 2.00000 272 -0.8709 2.00000 273 -0.8407 2.00000 274 -0.8194 2.00000 275 -0.7608 2.00000 276 -0.7404 2.00000 277 -0.7219 2.00000 278 -0.6973 2.00000 279 -0.5325 2.00000 280 -0.5197 2.00000 281 4.9787 0.00000 282 5.1299 0.00000 283 5.2126 0.00000 284 5.7511 0.00000 285 6.3339 0.00000 286 6.3786 0.00000 287 6.5931 0.00000 288 6.6645 0.00000 289 6.7723 0.00000 290 6.8209 0.00000 291 6.8584 0.00000 292 6.9128 0.00000 293 7.0314 0.00000 294 7.1058 0.00000 295 7.1267 0.00000 296 7.1411 0.00000 297 7.1656 0.00000 298 7.1975 0.00000 299 7.2511 0.00000 300 7.2822 0.00000 301 7.3514 0.00000 302 7.4963 0.00000 303 7.5084 0.00000 304 7.5607 0.00000 305 7.5967 0.00000 306 7.6272 0.00000 307 7.6572 0.00000 308 7.6641 0.00000 309 7.6910 0.00000 310 7.6960 0.00000 311 7.7635 0.00000 312 7.7714 0.00000 313 7.7968 0.00000 314 7.8307 0.00000 315 7.8385 0.00000 316 7.8957 0.00000 317 7.8992 0.00000 318 7.9074 0.00000 319 7.9121 0.00000 320 8.0150 0.00000 321 8.0334 0.00000 322 8.0808 0.00000 323 8.1728 0.00000 324 8.1985 0.00000 325 8.2115 0.00000 326 8.2435 0.00000 327 8.2627 0.00000 328 8.2640 0.00000 329 8.3529 0.00000 330 8.3881 0.00000 331 8.4065 0.00000 332 8.4381 0.00000 333 8.4391 0.00000 334 8.4994 0.00000 335 8.5131 0.00000 336 8.5136 0.00000 337 8.5392 0.00000 338 8.5633 0.00000 339 8.6143 0.00000 340 8.6161 0.00000 341 8.6474 0.00000 342 8.6618 0.00000 343 8.6960 0.00000 344 8.7865 0.00000 345 8.7936 0.00000 346 8.8134 0.00000 347 8.8196 0.00000 348 8.8723 0.00000 349 8.8949 0.00000 350 8.9478 0.00000 351 8.9658 0.00000 352 8.9823 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2691 2.00000 2 -28.2691 2.00000 3 -27.9259 2.00000 4 -27.9258 2.00000 5 -27.8265 2.00000 6 -27.8265 2.00000 7 -27.8205 2.00000 8 -27.8204 2.00000 9 -23.5767 2.00000 10 -23.5679 2.00000 11 -23.5126 2.00000 12 -23.5096 2.00000 13 -23.2837 2.00000 14 -23.2780 2.00000 15 -23.2225 2.00000 16 -23.2180 2.00000 17 -20.0878 2.00000 18 -20.0611 2.00000 19 -20.0224 2.00000 20 -19.9737 2.00000 21 -19.9515 2.00000 22 -19.9374 2.00000 23 -19.9272 2.00000 24 -19.9258 2.00000 25 -19.8533 2.00000 26 -19.8409 2.00000 27 -19.8391 2.00000 28 -19.8310 2.00000 29 -19.7365 2.00000 30 -19.7335 2.00000 31 -19.7155 2.00000 32 -19.7134 2.00000 33 -19.6971 2.00000 34 -19.6854 2.00000 35 -19.6816 2.00000 36 -19.6598 2.00000 37 -19.4307 2.00000 38 -19.3960 2.00000 39 -19.3877 2.00000 40 -19.3788 2.00000 41 -19.3403 2.00000 42 -19.3383 2.00000 43 -19.3213 2.00000 44 -19.3180 2.00000 45 -19.2962 2.00000 46 -19.2906 2.00000 47 -19.2445 2.00000 48 -19.2341 2.00000 49 -19.2202 2.00000 50 -19.1779 2.00000 51 -19.1286 2.00000 52 -19.1148 2.00000 53 -19.1088 2.00000 54 -19.0965 2.00000 55 -19.0497 2.00000 56 -19.0492 2.00000 57 -19.0450 2.00000 58 -19.0303 2.00000 59 -18.9960 2.00000 60 -18.9718 2.00000 61 -18.9369 2.00000 62 -18.9099 2.00000 63 -13.5453 2.00000 64 -13.5447 2.00000 65 -13.0096 2.00000 66 -13.0041 2.00000 67 -12.9510 2.00000 68 -12.9499 2.00000 69 -12.8714 2.00000 70 -12.8665 2.00000 71 -11.7722 2.00000 72 -11.7716 2.00000 73 -11.7683 2.00000 74 -11.7667 2.00000 75 -11.7444 2.00000 76 -11.7439 2.00000 77 -11.4581 2.00000 78 -11.4549 2.00000 79 -11.4294 2.00000 80 -11.4254 2.00000 81 -11.4188 2.00000 82 -11.4183 2.00000 83 -11.4001 2.00000 84 -11.3940 2.00000 85 -11.3695 2.00000 86 -11.3654 2.00000 87 -11.3405 2.00000 88 -11.3363 2.00000 89 -11.3130 2.00000 90 -11.3108 2.00000 91 -11.3107 2.00000 92 -11.3094 2.00000 93 -11.2985 2.00000 94 -11.2964 2.00000 95 -9.5692 2.00000 96 -9.3837 2.00000 97 -9.3648 2.00000 98 -9.3272 2.00000 99 -9.1927 2.00000 100 -9.1252 2.00000 101 -9.1040 2.00000 102 -8.9452 2.00000 103 -8.0750 2.00000 104 -8.0642 2.00000 105 -7.9848 2.00000 106 -7.8854 2.00000 107 -7.8761 2.00000 108 -7.8518 2.00000 109 -7.7798 2.00000 110 -7.7522 2.00000 111 -7.7334 2.00000 112 -7.7022 2.00000 113 -7.6602 2.00000 114 -7.6599 2.00000 115 -7.6440 2.00000 116 -7.6035 2.00000 117 -7.5536 2.00000 118 -7.5413 2.00000 119 -7.4921 2.00000 120 -7.4747 2.00000 121 -7.4625 2.00000 122 -7.3480 2.00000 123 -7.3378 2.00000 124 -7.2670 2.00000 125 -7.2295 2.00000 126 -7.1357 2.00000 127 -7.0510 2.00000 128 -7.0410 2.00000 129 -6.8946 2.00000 130 -6.8940 2.00000 131 -6.8508 2.00000 132 -6.8047 2.00000 133 -6.7289 2.00000 134 -6.7252 2.00000 135 -6.6982 2.00000 136 -6.6692 2.00000 137 -6.5492 2.00000 138 -6.5246 2.00000 139 -6.5114 2.00000 140 -6.4625 2.00000 141 -6.4502 2.00000 142 -6.3385 2.00000 143 -6.3304 2.00000 144 -6.2982 2.00000 145 -6.1209 2.00000 146 -6.1114 2.00000 147 -5.9231 2.00000 148 -5.8863 2.00000 149 -5.5355 2.00000 150 -5.4664 2.00000 151 -5.3395 2.00000 152 -5.3202 2.00000 153 -5.1530 2.00000 154 -5.0927 2.00000 155 -5.0433 2.00000 156 -5.0279 2.00000 157 -4.9804 2.00000 158 -4.8382 2.00000 159 -4.7279 2.00000 160 -4.6937 2.00000 161 -4.6864 2.00000 162 -4.6409 2.00000 163 -4.6221 2.00000 164 -4.5343 2.00000 165 -4.4822 2.00000 166 -4.4463 2.00000 167 -4.4130 2.00000 168 -4.3853 2.00000 169 -3.9464 2.00000 170 -3.9340 2.00000 171 -3.8845 2.00000 172 -3.7751 2.00000 173 -3.7542 2.00000 174 -3.7345 2.00000 175 -3.6415 2.00000 176 -3.6220 2.00000 177 -3.5555 2.00000 178 -3.4934 2.00000 179 -3.4922 2.00000 180 -3.4774 2.00000 181 -3.4740 2.00000 182 -3.4004 2.00000 183 -3.3812 2.00000 184 -3.3696 2.00000 185 -3.3408 2.00000 186 -3.3352 2.00000 187 -3.3019 2.00000 188 -3.2888 2.00000 189 -3.2875 2.00000 190 -3.2384 2.00000 191 -3.2304 2.00000 192 -3.2124 2.00000 193 -3.1680 2.00000 194 -3.1188 2.00000 195 -3.1056 2.00000 196 -3.0630 2.00000 197 -3.0429 2.00000 198 -3.0303 2.00000 199 -2.9782 2.00000 200 -2.9515 2.00000 201 -2.9025 2.00000 202 -2.8243 2.00000 203 -2.8183 2.00000 204 -2.8078 2.00000 205 -2.7902 2.00000 206 -2.7834 2.00000 207 -2.7212 2.00000 208 -2.7038 2.00000 209 -2.5726 2.00000 210 -2.5572 2.00000 211 -2.4590 2.00000 212 -2.4190 2.00000 213 -2.4183 2.00000 214 -2.3818 2.00000 215 -2.3679 2.00000 216 -2.3336 2.00000 217 -2.3157 2.00000 218 -2.1889 2.00000 219 -2.1706 2.00000 220 -2.1441 2.00000 221 -2.1170 2.00000 222 -2.1025 2.00000 223 -2.0549 2.00000 224 -1.9792 2.00000 225 -1.9622 2.00000 226 -1.9583 2.00000 227 -1.9579 2.00000 228 -1.9480 2.00000 229 -1.6942 2.00000 230 -1.6880 2.00000 231 -1.6790 2.00000 232 -1.6770 2.00000 233 -1.6709 2.00000 234 -1.6402 2.00000 235 -1.5861 2.00000 236 -1.5790 2.00000 237 -1.4883 2.00000 238 -1.4494 2.00000 239 -1.4387 2.00000 240 -1.3671 2.00000 241 -1.3534 2.00000 242 -1.3349 2.00000 243 -1.3229 2.00000 244 -1.3121 2.00000 245 -1.3057 2.00000 246 -1.2717 2.00000 247 -1.2395 2.00000 248 -1.2298 2.00000 249 -1.2291 2.00000 250 -1.1842 2.00000 251 -1.1567 2.00000 252 -1.1405 2.00000 253 -1.1403 2.00000 254 -1.1141 2.00000 255 -1.1090 2.00000 256 -1.0926 2.00000 257 -1.0908 2.00000 258 -1.0880 2.00000 259 -1.0788 2.00000 260 -1.0528 2.00000 261 -1.0323 2.00000 262 -1.0271 2.00000 263 -1.0093 2.00000 264 -1.0071 2.00000 265 -0.9946 2.00000 266 -0.9796 2.00000 267 -0.9484 2.00000 268 -0.9306 2.00000 269 -0.9257 2.00000 270 -0.8994 2.00000 271 -0.8908 2.00000 272 -0.8462 2.00000 273 -0.8430 2.00000 274 -0.8320 2.00000 275 -0.7725 2.00000 276 -0.7359 2.00000 277 -0.7335 2.00000 278 -0.7203 2.00000 279 -0.5312 2.00000 280 -0.5100 2.00000 281 4.9996 0.00000 282 5.2057 0.00000 283 5.9610 0.00000 284 5.9908 0.00000 285 6.0727 0.00000 286 6.2076 0.00000 287 6.3744 0.00000 288 6.5431 0.00000 289 6.5434 0.00000 290 6.5966 0.00000 291 6.8005 0.00000 292 6.8053 0.00000 293 6.8349 0.00000 294 6.9434 0.00000 295 7.0687 0.00000 296 7.0822 0.00000 297 7.1476 0.00000 298 7.1534 0.00000 299 7.1809 0.00000 300 7.3288 0.00000 301 7.3754 0.00000 302 7.4145 0.00000 303 7.4864 0.00000 304 7.5235 0.00000 305 7.5730 0.00000 306 7.5743 0.00000 307 7.6353 0.00000 308 7.6737 0.00000 309 7.7131 0.00000 310 7.7901 0.00000 311 7.8112 0.00000 312 7.8149 0.00000 313 7.8392 0.00000 314 7.8665 0.00000 315 7.8795 0.00000 316 7.9275 0.00000 317 7.9887 0.00000 318 8.0309 0.00000 319 8.0325 0.00000 320 8.0731 0.00000 321 8.1313 0.00000 322 8.1331 0.00000 323 8.1898 0.00000 324 8.1924 0.00000 325 8.2649 0.00000 326 8.2708 0.00000 327 8.3125 0.00000 328 8.3408 0.00000 329 8.3640 0.00000 330 8.3731 0.00000 331 8.3805 0.00000 332 8.4783 0.00000 333 8.5218 0.00000 334 8.5420 0.00000 335 8.5542 0.00000 336 8.5843 0.00000 337 8.5881 0.00000 338 8.6503 0.00000 339 8.6515 0.00000 340 8.6601 0.00000 341 8.6672 0.00000 342 8.7219 0.00000 343 8.7285 0.00000 344 8.7307 0.00000 345 8.8365 0.00000 346 8.8392 0.00000 347 8.8586 0.00000 348 8.8674 0.00000 349 8.9083 0.00000 350 8.9226 0.00000 351 8.9799 0.00000 352 9.0002 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2691 2.00000 2 -28.2691 2.00000 3 -27.9258 2.00000 4 -27.9258 2.00000 5 -27.8265 2.00000 6 -27.8265 2.00000 7 -27.8204 2.00000 8 -27.8204 2.00000 9 -23.5760 2.00000 10 -23.5687 2.00000 11 -23.5134 2.00000 12 -23.5088 2.00000 13 -23.2841 2.00000 14 -23.2776 2.00000 15 -23.2221 2.00000 16 -23.2184 2.00000 17 -20.0874 2.00000 18 -20.0611 2.00000 19 -20.0232 2.00000 20 -19.9738 2.00000 21 -19.9482 2.00000 22 -19.9358 2.00000 23 -19.9294 2.00000 24 -19.9284 2.00000 25 -19.8471 2.00000 26 -19.8453 2.00000 27 -19.8381 2.00000 28 -19.8340 2.00000 29 -19.7353 2.00000 30 -19.7352 2.00000 31 -19.7185 2.00000 32 -19.7104 2.00000 33 -19.6945 2.00000 34 -19.6862 2.00000 35 -19.6837 2.00000 36 -19.6587 2.00000 37 -19.4286 2.00000 38 -19.3961 2.00000 39 -19.3900 2.00000 40 -19.3794 2.00000 41 -19.3442 2.00000 42 -19.3341 2.00000 43 -19.3199 2.00000 44 -19.3197 2.00000 45 -19.2960 2.00000 46 -19.2899 2.00000 47 -19.2502 2.00000 48 -19.2299 2.00000 49 -19.2124 2.00000 50 -19.1838 2.00000 51 -19.1290 2.00000 52 -19.1142 2.00000 53 -19.1095 2.00000 54 -19.0959 2.00000 55 -19.0507 2.00000 56 -19.0484 2.00000 57 -19.0455 2.00000 58 -19.0296 2.00000 59 -18.9960 2.00000 60 -18.9717 2.00000 61 -18.9368 2.00000 62 -18.9101 2.00000 63 -13.5451 2.00000 64 -13.5449 2.00000 65 -13.0071 2.00000 66 -13.0068 2.00000 67 -12.9506 2.00000 68 -12.9502 2.00000 69 -12.8689 2.00000 70 -12.8688 2.00000 71 -11.7722 2.00000 72 -11.7718 2.00000 73 -11.7677 2.00000 74 -11.7672 2.00000 75 -11.7442 2.00000 76 -11.7440 2.00000 77 -11.4567 2.00000 78 -11.4566 2.00000 79 -11.4287 2.00000 80 -11.4283 2.00000 81 -11.4173 2.00000 82 -11.4170 2.00000 83 -11.3977 2.00000 84 -11.3976 2.00000 85 -11.3673 2.00000 86 -11.3673 2.00000 87 -11.3384 2.00000 88 -11.3383 2.00000 89 -11.3121 2.00000 90 -11.3118 2.00000 91 -11.3102 2.00000 92 -11.3101 2.00000 93 -11.2974 2.00000 94 -11.2973 2.00000 95 -9.5693 2.00000 96 -9.3830 2.00000 97 -9.3639 2.00000 98 -9.3202 2.00000 99 -9.1941 2.00000 100 -9.1340 2.00000 101 -9.1069 2.00000 102 -8.9400 2.00000 103 -8.0751 2.00000 104 -8.0623 2.00000 105 -7.9878 2.00000 106 -7.8918 2.00000 107 -7.8785 2.00000 108 -7.8177 2.00000 109 -7.7839 2.00000 110 -7.7691 2.00000 111 -7.7504 2.00000 112 -7.7295 2.00000 113 -7.6701 2.00000 114 -7.6304 2.00000 115 -7.6136 2.00000 116 -7.5880 2.00000 117 -7.5710 2.00000 118 -7.5376 2.00000 119 -7.4990 2.00000 120 -7.4752 2.00000 121 -7.4480 2.00000 122 -7.3589 2.00000 123 -7.3393 2.00000 124 -7.2700 2.00000 125 -7.2366 2.00000 126 -7.1289 2.00000 127 -7.0544 2.00000 128 -7.0381 2.00000 129 -6.9086 2.00000 130 -6.8806 2.00000 131 -6.8478 2.00000 132 -6.8111 2.00000 133 -6.7322 2.00000 134 -6.7121 2.00000 135 -6.7018 2.00000 136 -6.6951 2.00000 137 -6.5373 2.00000 138 -6.5169 2.00000 139 -6.4866 2.00000 140 -6.4824 2.00000 141 -6.4469 2.00000 142 -6.3389 2.00000 143 -6.3196 2.00000 144 -6.3155 2.00000 145 -6.1222 2.00000 146 -6.1087 2.00000 147 -5.9140 2.00000 148 -5.8961 2.00000 149 -5.5119 2.00000 150 -5.4770 2.00000 151 -5.3442 2.00000 152 -5.3370 2.00000 153 -5.1215 2.00000 154 -5.1145 2.00000 155 -5.0643 2.00000 156 -5.0287 2.00000 157 -4.9118 2.00000 158 -4.8987 2.00000 159 -4.7010 2.00000 160 -4.6919 2.00000 161 -4.6775 2.00000 162 -4.6567 2.00000 163 -4.5890 2.00000 164 -4.5822 2.00000 165 -4.4816 2.00000 166 -4.4518 2.00000 167 -4.4177 2.00000 168 -4.3817 2.00000 169 -3.9501 2.00000 170 -3.9430 2.00000 171 -3.8714 2.00000 172 -3.7580 2.00000 173 -3.7556 2.00000 174 -3.7413 2.00000 175 -3.6479 2.00000 176 -3.6119 2.00000 177 -3.5421 2.00000 178 -3.5087 2.00000 179 -3.4934 2.00000 180 -3.4916 2.00000 181 -3.4796 2.00000 182 -3.3885 2.00000 183 -3.3797 2.00000 184 -3.3760 2.00000 185 -3.3488 2.00000 186 -3.3187 2.00000 187 -3.3168 2.00000 188 -3.2869 2.00000 189 -3.2640 2.00000 190 -3.2412 2.00000 191 -3.2268 2.00000 192 -3.2052 2.00000 193 -3.1763 2.00000 194 -3.0995 2.00000 195 -3.0967 2.00000 196 -3.0839 2.00000 197 -3.0305 2.00000 198 -3.0157 2.00000 199 -2.9608 2.00000 200 -2.9550 2.00000 201 -2.8993 2.00000 202 -2.8893 2.00000 203 -2.8260 2.00000 204 -2.8061 2.00000 205 -2.7873 2.00000 206 -2.7626 2.00000 207 -2.7269 2.00000 208 -2.7147 2.00000 209 -2.5668 2.00000 210 -2.5379 2.00000 211 -2.4533 2.00000 212 -2.4342 2.00000 213 -2.3939 2.00000 214 -2.3886 2.00000 215 -2.3746 2.00000 216 -2.3278 2.00000 217 -2.3207 2.00000 218 -2.2017 2.00000 219 -2.1921 2.00000 220 -2.1208 2.00000 221 -2.1135 2.00000 222 -2.1003 2.00000 223 -2.0614 2.00000 224 -1.9790 2.00000 225 -1.9749 2.00000 226 -1.9669 2.00000 227 -1.9642 2.00000 228 -1.9406 2.00000 229 -1.6996 2.00000 230 -1.6852 2.00000 231 -1.6792 2.00000 232 -1.6710 2.00000 233 -1.6580 2.00000 234 -1.6396 2.00000 235 -1.5922 2.00000 236 -1.5656 2.00000 237 -1.4983 2.00000 238 -1.4445 2.00000 239 -1.4395 2.00000 240 -1.3723 2.00000 241 -1.3560 2.00000 242 -1.3316 2.00000 243 -1.3205 2.00000 244 -1.3108 2.00000 245 -1.3064 2.00000 246 -1.2760 2.00000 247 -1.2669 2.00000 248 -1.2291 2.00000 249 -1.1958 2.00000 250 -1.1776 2.00000 251 -1.1719 2.00000 252 -1.1612 2.00000 253 -1.1453 2.00000 254 -1.1367 2.00000 255 -1.1252 2.00000 256 -1.0906 2.00000 257 -1.0867 2.00000 258 -1.0547 2.00000 259 -1.0505 2.00000 260 -1.0438 2.00000 261 -1.0208 2.00000 262 -1.0018 2.00000 263 -0.9968 2.00000 264 -0.9904 2.00000 265 -0.9893 2.00000 266 -0.9836 2.00000 267 -0.9809 2.00000 268 -0.9588 2.00000 269 -0.9126 2.00000 270 -0.9069 2.00000 271 -0.8826 2.00000 272 -0.8765 2.00000 273 -0.8368 2.00000 274 -0.8351 2.00000 275 -0.8006 2.00000 276 -0.7397 2.00000 277 -0.7269 2.00000 278 -0.6869 2.00000 279 -0.5323 2.00000 280 -0.5237 2.00000 281 5.1735 0.00000 282 5.4649 0.00000 283 5.5316 0.00000 284 5.6102 0.00000 285 6.1378 0.00000 286 6.1918 0.00000 287 6.3730 0.00000 288 6.5378 0.00000 289 6.5470 0.00000 290 6.6536 0.00000 291 6.8383 0.00000 292 6.8503 0.00000 293 6.9734 0.00000 294 7.0858 0.00000 295 7.1059 0.00000 296 7.1091 0.00000 297 7.1445 0.00000 298 7.2452 0.00000 299 7.2786 0.00000 300 7.2965 0.00000 301 7.3782 0.00000 302 7.4111 0.00000 303 7.4212 0.00000 304 7.5583 0.00000 305 7.5832 0.00000 306 7.5900 0.00000 307 7.6604 0.00000 308 7.6637 0.00000 309 7.6768 0.00000 310 7.7072 0.00000 311 7.7654 0.00000 312 7.8262 0.00000 313 7.8311 0.00000 314 7.8558 0.00000 315 7.9055 0.00000 316 7.9430 0.00000 317 7.9556 0.00000 318 7.9648 0.00000 319 8.0211 0.00000 320 8.0584 0.00000 321 8.0998 0.00000 322 8.1657 0.00000 323 8.1985 0.00000 324 8.2033 0.00000 325 8.2279 0.00000 326 8.2668 0.00000 327 8.2759 0.00000 328 8.2949 0.00000 329 8.3461 0.00000 330 8.3654 0.00000 331 8.3995 0.00000 332 8.4064 0.00000 333 8.4227 0.00000 334 8.5070 0.00000 335 8.5305 0.00000 336 8.5685 0.00000 337 8.5841 0.00000 338 8.6123 0.00000 339 8.6273 0.00000 340 8.6809 0.00000 341 8.6935 0.00000 342 8.7465 0.00000 343 8.7917 0.00000 344 8.8263 0.00000 345 8.8415 0.00000 346 8.8634 0.00000 347 8.8996 0.00000 348 8.9165 0.00000 349 8.9379 0.00000 350 8.9741 0.00000 351 8.9798 0.00000 352 9.0112 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2691 2.00000 2 -28.2691 2.00000 3 -27.9259 2.00000 4 -27.9258 2.00000 5 -27.8265 2.00000 6 -27.8265 2.00000 7 -27.8205 2.00000 8 -27.8204 2.00000 9 -23.5752 2.00000 10 -23.5694 2.00000 11 -23.5142 2.00000 12 -23.5080 2.00000 13 -23.2846 2.00000 14 -23.2771 2.00000 15 -23.2216 2.00000 16 -23.2189 2.00000 17 -20.0874 2.00000 18 -20.0613 2.00000 19 -20.0233 2.00000 20 -19.9711 2.00000 21 -19.9448 2.00000 22 -19.9373 2.00000 23 -19.9352 2.00000 24 -19.9274 2.00000 25 -19.8474 2.00000 26 -19.8430 2.00000 27 -19.8375 2.00000 28 -19.8358 2.00000 29 -19.7369 2.00000 30 -19.7341 2.00000 31 -19.7201 2.00000 32 -19.7080 2.00000 33 -19.6931 2.00000 34 -19.6885 2.00000 35 -19.6845 2.00000 36 -19.6575 2.00000 37 -19.4263 2.00000 38 -19.3962 2.00000 39 -19.3919 2.00000 40 -19.3801 2.00000 41 -19.3488 2.00000 42 -19.3301 2.00000 43 -19.3219 2.00000 44 -19.3179 2.00000 45 -19.2960 2.00000 46 -19.2895 2.00000 47 -19.2554 2.00000 48 -19.2220 2.00000 49 -19.2098 2.00000 50 -19.1873 2.00000 51 -19.1299 2.00000 52 -19.1145 2.00000 53 -19.1100 2.00000 54 -19.0955 2.00000 55 -19.0517 2.00000 56 -19.0473 2.00000 57 -19.0462 2.00000 58 -19.0288 2.00000 59 -18.9960 2.00000 60 -18.9716 2.00000 61 -18.9368 2.00000 62 -18.9103 2.00000 63 -13.5454 2.00000 64 -13.5445 2.00000 65 -13.0093 2.00000 66 -13.0045 2.00000 67 -12.9514 2.00000 68 -12.9493 2.00000 69 -12.8714 2.00000 70 -12.8663 2.00000 71 -11.7721 2.00000 72 -11.7719 2.00000 73 -11.7689 2.00000 74 -11.7661 2.00000 75 -11.7443 2.00000 76 -11.7440 2.00000 77 -11.4581 2.00000 78 -11.4550 2.00000 79 -11.4291 2.00000 80 -11.4261 2.00000 81 -11.4194 2.00000 82 -11.4178 2.00000 83 -11.4008 2.00000 84 -11.3934 2.00000 85 -11.3691 2.00000 86 -11.3662 2.00000 87 -11.3408 2.00000 88 -11.3360 2.00000 89 -11.3132 2.00000 90 -11.3113 2.00000 91 -11.3104 2.00000 92 -11.3091 2.00000 93 -11.2985 2.00000 94 -11.2963 2.00000 95 -9.5690 2.00000 96 -9.3822 2.00000 97 -9.3638 2.00000 98 -9.3115 2.00000 99 -9.1985 2.00000 100 -9.1374 2.00000 101 -9.1134 2.00000 102 -8.9351 2.00000 103 -8.0762 2.00000 104 -8.0611 2.00000 105 -7.9911 2.00000 106 -7.9001 2.00000 107 -7.8663 2.00000 108 -7.8014 2.00000 109 -7.8000 2.00000 110 -7.7866 2.00000 111 -7.7468 2.00000 112 -7.7001 2.00000 113 -7.6736 2.00000 114 -7.6574 2.00000 115 -7.6202 2.00000 116 -7.5937 2.00000 117 -7.5316 2.00000 118 -7.5252 2.00000 119 -7.5031 2.00000 120 -7.4736 2.00000 121 -7.4537 2.00000 122 -7.3809 2.00000 123 -7.3367 2.00000 124 -7.2829 2.00000 125 -7.2269 2.00000 126 -7.1217 2.00000 127 -7.0519 2.00000 128 -7.0260 2.00000 129 -6.9081 2.00000 130 -6.9035 2.00000 131 -6.8431 2.00000 132 -6.7765 2.00000 133 -6.7667 2.00000 134 -6.7612 2.00000 135 -6.6975 2.00000 136 -6.6634 2.00000 137 -6.5183 2.00000 138 -6.5099 2.00000 139 -6.4925 2.00000 140 -6.4840 2.00000 141 -6.4463 2.00000 142 -6.3404 2.00000 143 -6.3380 2.00000 144 -6.2989 2.00000 145 -6.1349 2.00000 146 -6.0931 2.00000 147 -5.9077 2.00000 148 -5.9073 2.00000 149 -5.5286 2.00000 150 -5.4207 2.00000 151 -5.3796 2.00000 152 -5.3341 2.00000 153 -5.1359 2.00000 154 -5.1055 2.00000 155 -5.0705 2.00000 156 -5.0209 2.00000 157 -4.9713 2.00000 158 -4.8334 2.00000 159 -4.7000 2.00000 160 -4.6870 2.00000 161 -4.6744 2.00000 162 -4.6654 2.00000 163 -4.6228 2.00000 164 -4.5650 2.00000 165 -4.4750 2.00000 166 -4.4591 2.00000 167 -4.4164 2.00000 168 -4.3863 2.00000 169 -3.9506 2.00000 170 -3.9351 2.00000 171 -3.8878 2.00000 172 -3.7773 2.00000 173 -3.7488 2.00000 174 -3.7135 2.00000 175 -3.6346 2.00000 176 -3.5978 2.00000 177 -3.5299 2.00000 178 -3.5238 2.00000 179 -3.5087 2.00000 180 -3.5040 2.00000 181 -3.4534 2.00000 182 -3.4224 2.00000 183 -3.3958 2.00000 184 -3.3573 2.00000 185 -3.3155 2.00000 186 -3.3128 2.00000 187 -3.3127 2.00000 188 -3.2819 2.00000 189 -3.2653 2.00000 190 -3.2432 2.00000 191 -3.2401 2.00000 192 -3.2011 2.00000 193 -3.1765 2.00000 194 -3.1134 2.00000 195 -3.1132 2.00000 196 -3.0971 2.00000 197 -3.0290 2.00000 198 -2.9938 2.00000 199 -2.9749 2.00000 200 -2.9415 2.00000 201 -2.8877 2.00000 202 -2.8835 2.00000 203 -2.8389 2.00000 204 -2.8131 2.00000 205 -2.7848 2.00000 206 -2.7417 2.00000 207 -2.7231 2.00000 208 -2.7094 2.00000 209 -2.6018 2.00000 210 -2.5202 2.00000 211 -2.4556 2.00000 212 -2.4225 2.00000 213 -2.4131 2.00000 214 -2.3843 2.00000 215 -2.3515 2.00000 216 -2.3425 2.00000 217 -2.3210 2.00000 218 -2.2083 2.00000 219 -2.1672 2.00000 220 -2.1348 2.00000 221 -2.1170 2.00000 222 -2.1130 2.00000 223 -2.0633 2.00000 224 -2.0012 2.00000 225 -1.9660 2.00000 226 -1.9610 2.00000 227 -1.9574 2.00000 228 -1.9549 2.00000 229 -1.6959 2.00000 230 -1.6884 2.00000 231 -1.6780 2.00000 232 -1.6690 2.00000 233 -1.6463 2.00000 234 -1.6398 2.00000 235 -1.5836 2.00000 236 -1.5649 2.00000 237 -1.4857 2.00000 238 -1.4492 2.00000 239 -1.4357 2.00000 240 -1.4050 2.00000 241 -1.3564 2.00000 242 -1.3389 2.00000 243 -1.3383 2.00000 244 -1.3269 2.00000 245 -1.3071 2.00000 246 -1.3025 2.00000 247 -1.2348 2.00000 248 -1.2303 2.00000 249 -1.1859 2.00000 250 -1.1761 2.00000 251 -1.1588 2.00000 252 -1.1584 2.00000 253 -1.1306 2.00000 254 -1.1175 2.00000 255 -1.1005 2.00000 256 -1.0779 2.00000 257 -1.0756 2.00000 258 -1.0734 2.00000 259 -1.0703 2.00000 260 -1.0506 2.00000 261 -1.0424 2.00000 262 -1.0212 2.00000 263 -1.0135 2.00000 264 -0.9877 2.00000 265 -0.9806 2.00000 266 -0.9728 2.00000 267 -0.9549 2.00000 268 -0.9427 2.00000 269 -0.9168 2.00000 270 -0.9096 2.00000 271 -0.8816 2.00000 272 -0.8814 2.00000 273 -0.8369 2.00000 274 -0.8365 2.00000 275 -0.8162 2.00000 276 -0.7494 2.00000 277 -0.7202 2.00000 278 -0.6910 2.00000 279 -0.5246 2.00000 280 -0.5225 2.00000 281 5.2663 0.00000 282 5.4720 0.00000 283 5.6924 0.00000 284 5.7301 0.00000 285 5.8032 0.00000 286 5.9298 0.00000 287 6.1521 0.00000 288 6.4261 0.00000 289 6.7471 0.00000 290 6.7671 0.00000 291 6.8961 0.00000 292 7.0069 0.00000 293 7.0274 0.00000 294 7.1008 0.00000 295 7.1248 0.00000 296 7.1352 0.00000 297 7.1616 0.00000 298 7.2168 0.00000 299 7.2536 0.00000 300 7.3521 0.00000 301 7.3824 0.00000 302 7.4880 0.00000 303 7.5239 0.00000 304 7.5381 0.00000 305 7.5570 0.00000 306 7.6174 0.00000 307 7.6429 0.00000 308 7.6615 0.00000 309 7.6796 0.00000 310 7.7751 0.00000 311 7.7882 0.00000 312 7.7991 0.00000 313 7.8033 0.00000 314 7.8732 0.00000 315 7.8879 0.00000 316 7.9141 0.00000 317 7.9677 0.00000 318 7.9988 0.00000 319 8.0106 0.00000 320 8.0293 0.00000 321 8.0570 0.00000 322 8.0999 0.00000 323 8.1262 0.00000 324 8.1643 0.00000 325 8.2126 0.00000 326 8.2182 0.00000 327 8.2362 0.00000 328 8.2950 0.00000 329 8.3387 0.00000 330 8.3667 0.00000 331 8.4034 0.00000 332 8.4259 0.00000 333 8.4630 0.00000 334 8.5110 0.00000 335 8.5278 0.00000 336 8.5454 0.00000 337 8.5912 0.00000 338 8.5964 0.00000 339 8.6434 0.00000 340 8.6459 0.00000 341 8.6897 0.00000 342 8.6919 0.00000 343 8.7286 0.00000 344 8.8179 0.00000 345 8.8247 0.00000 346 8.9096 0.00000 347 8.9287 0.00000 348 8.9405 0.00000 349 8.9877 0.00000 350 8.9929 0.00000 351 9.0343 0.00000 352 9.0427 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.117 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.553 -0.000 -0.000 -0.000 -0.001 -0.000 -16.803 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.802 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.024 0.000 0.010 0.024 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.064 0.015 0.000 -0.056 -0.002 0.000 0.000 -0.000 -0.002 0.001 0.000 0.000 3.201 0.000 0.000 -1.199 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.010 0.064 0.000 3.047 -0.039 0.000 -1.074 0.040 0.000 0.000 0.028 -0.013 -0.005 -0.024 0.015 0.000 -0.039 3.194 0.000 0.040 -1.203 0.000 0.000 -0.017 -0.011 -0.007 0.000 0.000 -1.199 0.000 0.000 1.209 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.010 -0.056 0.000 -1.074 0.040 0.000 1.112 -0.041 0.000 0.000 -0.023 0.013 0.004 0.024 -0.002 0.000 0.040 -1.203 0.000 -0.041 1.224 0.000 0.000 0.013 0.010 0.008 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.028 -0.017 0.000 -0.023 0.013 0.000 0.000 0.006 0.001 -0.002 -0.000 -0.002 0.000 -0.013 -0.011 0.000 0.013 0.010 0.000 0.000 0.001 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.007 0.000 0.004 0.008 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908102 Edisp (eV): -12.29626 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.95754 1126.95754 1126.95754 Ewald -5166.31915 -8219.10022 -7113.11703 0.00001 -0.00013 384.90477 Hartree 6038.70903 3994.29307 4423.13600 0.00000 0.00000 271.04937 E(xc) -2508.52269 -2513.34086 -2509.43603 0.00003 0.00000 1.11999 Local -9128.05720 -4252.65526 -5562.37556 0.00025 0.00002 -640.21421 n-local -683.49249 -693.28905 -682.75658 0.00277 -0.00295 -2.40269 augment 156.93455 170.76324 155.39028 -0.00032 -0.00002 -0.25508 Kinetic 10178.03325 10401.10035 10175.98800 0.06578 -0.00032 -14.54636 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98135 -14.97096 -13.74275 0.00000 -0.00000 0.45729 ------------------------------------------------------------------------------------- Total 0.26149 -0.24215 0.04387 0.00000 0.00000 0.11308 in kB 0.27343 -0.25321 0.04587 0.00000 0.00000 0.11825 external pressure = 0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.21 direct lattice vectors reciprocal lattice vectors 19.928221447 0.000000000 -0.247131072 0.050241041 -0.062370093 0.004914766 9.964110724 8.016662777 -0.123565536 0.000000000 0.124740185 0.000000000 -0.939348696 0.000000000 9.602462256 0.001293014 0.000000000 0.104266444 length of vectors 19.929753732 12.789278832 9.648298158 0.080239302 0.124740185 0.104274461 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.189E-05 0.546E+02 0.125E+03 -.101E-04 -.549E+02 0.547E+00 -.136E-19 0.302E+00 -.549E-02 0.958E-07 -.171E-02 0.126E+03 -.189E-05 -.546E+02 -.125E+03 0.101E-04 0.549E+02 -.547E+00 0.136E-19 -.302E+00 0.549E-02 -.958E-07 0.171E-02 -.143E+03 -.320E-05 0.647E+02 0.142E+03 0.194E-04 -.648E+02 0.509E+00 0.169E-20 0.109E+00 0.732E-02 -.904E-07 0.359E-02 0.143E+03 0.320E-05 -.647E+02 -.142E+03 -.194E-04 0.648E+02 -.509E+00 -.169E-20 -.109E+00 -.732E-02 0.904E-07 -.359E-02 -.350E+02 -.731E+02 -.641E+02 0.344E+02 0.726E+02 0.646E+02 0.516E+00 0.518E+00 -.374E+00 0.199E-02 0.211E-02 -.386E-03 0.350E+02 -.731E+02 0.641E+02 -.344E+02 0.726E+02 -.646E+02 -.516E+00 0.518E+00 0.374E+00 -.199E-02 0.211E-02 0.386E-03 0.350E+02 0.731E+02 0.641E+02 -.344E+02 -.726E+02 -.646E+02 -.516E+00 -.518E+00 0.374E+00 -.199E-02 -.211E-02 0.386E-03 -.350E+02 0.731E+02 -.641E+02 0.344E+02 -.726E+02 0.646E+02 0.516E+00 -.518E+00 -.374E+00 0.199E-02 -.211E-02 -.386E-03 -.760E-12 0.125E-13 -.224E-11 -.713E-12 0.186E-12 -.497E-12 0.207E-24 0.000E+00 0.000E+00 0.103E-12 0.682E-12 0.950E-12 0.322E-13 -.384E-13 0.882E-14 -.141E-12 0.535E-12 -.139E-14 -.414E-24 0.000E+00 0.414E-24 -.476E-12 -.141E-11 -.145E-12 -.328E-14 -.615E-14 -.779E-15 0.252E-12 -.285E-12 0.966E-13 0.393E-23 0.000E+00 0.000E+00 0.721E-12 0.109E-11 0.403E-12 0.928E-12 0.315E-11 0.228E-11 0.634E-12 0.198E-12 0.242E-12 -.507E-23 0.000E+00 0.000E+00 -.132E-12 -.107E-11 0.558E-12 -.275E+00 0.815E-01 0.816E+00 0.278E+00 0.835E-01 -.112E+01 0.113E-02 -.155E+00 0.305E+00 0.107E-03 0.141E-02 0.774E-04 0.275E+00 0.815E-01 -.816E+00 -.278E+00 0.835E-01 0.112E+01 -.113E-02 -.155E+00 -.305E+00 -.107E-03 0.141E-02 -.774E-04 0.275E+00 -.815E-01 -.816E+00 -.278E+00 -.835E-01 0.112E+01 -.113E-02 0.155E+00 -.305E+00 -.107E-03 -.141E-02 -.774E-04 -.275E+00 -.815E-01 0.816E+00 0.278E+00 -.835E-01 -.112E+01 0.113E-02 0.155E+00 0.305E+00 0.107E-03 -.141E-02 0.774E-04 -.525E+02 0.566E+01 -.707E+01 0.516E+02 -.763E+01 0.752E+01 0.940E+00 0.196E+01 -.451E+00 -.250E-03 0.424E-02 -.115E-02 0.525E+02 0.566E+01 0.707E+01 -.516E+02 -.763E+01 -.752E+01 -.940E+00 0.196E+01 0.451E+00 0.250E-03 0.424E-02 0.115E-02 0.525E+02 -.566E+01 0.707E+01 -.516E+02 0.763E+01 -.752E+01 -.940E+00 -.196E+01 0.451E+00 0.250E-03 -.424E-02 0.115E-02 -.525E+02 -.566E+01 -.707E+01 0.516E+02 0.763E+01 0.752E+01 0.940E+00 -.196E+01 -.451E+00 -.250E-03 -.424E-02 -.115E-02 0.542E+02 -.662E+01 0.110E+02 -.568E+02 0.827E+01 -.110E+02 0.258E+01 -.165E+01 0.803E-01 -.338E-02 0.161E-02 -.879E-03 -.542E+02 -.662E+01 -.110E+02 0.568E+02 0.827E+01 0.110E+02 -.258E+01 -.165E+01 -.803E-01 0.338E-02 0.161E-02 0.879E-03 -.542E+02 0.662E+01 -.110E+02 0.568E+02 -.827E+01 0.110E+02 -.258E+01 0.165E+01 -.803E-01 0.338E-02 -.161E-02 0.879E-03 0.542E+02 0.662E+01 0.110E+02 -.568E+02 -.827E+01 -.110E+02 0.258E+01 0.165E+01 0.803E-01 -.338E-02 -.161E-02 -.879E-03 0.710E+01 -.465E-06 -.536E+02 -.745E+01 0.107E-04 0.539E+02 0.338E+00 0.000E+00 -.238E+00 0.262E-02 -.911E-07 0.265E-03 -.710E+01 0.465E-06 0.536E+02 0.745E+01 -.107E-04 -.539E+02 -.338E+00 0.000E+00 0.238E+00 -.262E-02 0.911E-07 -.265E-03 0.356E+02 -.535E-06 0.708E+02 -.361E+02 0.743E-05 -.712E+02 0.571E+00 0.000E+00 0.457E+00 0.700E-02 -.734E-07 0.377E-02 -.356E+02 0.535E-06 -.708E+02 0.361E+02 -.743E-05 0.712E+02 -.571E+00 0.000E+00 -.457E+00 -.700E-02 0.734E-07 -.377E-02 0.209E+02 -.817E+02 0.318E+02 -.211E+02 0.819E+02 -.323E+02 0.248E+00 -.135E+00 0.407E+00 -.250E-02 0.512E-03 0.141E-02 -.209E+02 -.817E+02 -.318E+02 0.211E+02 0.819E+02 0.323E+02 -.248E+00 -.135E+00 -.407E+00 0.250E-02 0.512E-03 -.141E-02 -.209E+02 0.817E+02 -.318E+02 0.211E+02 -.819E+02 0.323E+02 -.248E+00 0.135E+00 -.407E+00 0.250E-02 -.512E-03 -.141E-02 0.209E+02 0.817E+02 0.318E+02 -.211E+02 -.819E+02 -.323E+02 0.248E+00 0.135E+00 0.407E+00 -.250E-02 -.512E-03 0.141E-02 0.214E+02 -.230E+03 0.101E+03 -.312E+02 0.265E+03 -.122E+03 0.985E+01 -.353E+02 0.203E+02 -.835E-03 0.723E-02 -.158E-02 -.214E+02 -.230E+03 -.101E+03 0.312E+02 0.265E+03 0.122E+03 -.985E+01 -.353E+02 -.203E+02 0.835E-03 0.723E-02 0.158E-02 -.214E+02 0.230E+03 -.101E+03 0.312E+02 -.265E+03 0.122E+03 -.985E+01 0.353E+02 -.203E+02 0.835E-03 -.723E-02 0.158E-02 0.214E+02 0.230E+03 0.101E+03 -.312E+02 -.265E+03 -.122E+03 0.985E+01 0.353E+02 0.203E+02 -.835E-03 -.723E-02 -.158E-02 0.116E+02 0.235E+03 0.111E+03 -.200E+02 -.271E+03 -.134E+03 0.849E+01 0.361E+02 0.224E+02 0.948E-03 0.381E-02 0.218E-02 -.116E+02 0.235E+03 -.111E+03 0.200E+02 -.271E+03 0.134E+03 -.849E+01 0.361E+02 -.224E+02 -.948E-03 0.381E-02 -.218E-02 -.116E+02 -.235E+03 -.111E+03 0.200E+02 0.271E+03 0.134E+03 -.849E+01 -.361E+02 -.224E+02 -.948E-03 -.381E-02 -.218E-02 0.116E+02 -.235E+03 0.111E+03 -.200E+02 0.271E+03 -.134E+03 0.849E+01 -.361E+02 0.224E+02 0.948E-03 -.381E-02 0.218E-02 0.370E+02 0.176E+02 -.234E+03 -.513E+02 -.199E+02 0.274E+03 0.144E+02 0.220E+01 -.409E+02 0.289E-02 0.354E-02 -.257E-02 -.370E+02 0.176E+02 0.234E+03 0.513E+02 -.199E+02 -.274E+03 -.144E+02 0.220E+01 0.409E+02 -.289E-02 0.354E-02 0.257E-02 -.370E+02 -.176E+02 0.234E+03 0.513E+02 0.199E+02 -.274E+03 -.144E+02 -.220E+01 0.409E+02 -.289E-02 -.354E-02 0.257E-02 0.370E+02 -.176E+02 -.234E+03 -.513E+02 0.199E+02 0.274E+03 0.144E+02 -.220E+01 -.409E+02 0.289E-02 -.354E-02 -.257E-02 -.114E+02 -.203E+03 0.981E+02 0.306E+01 0.237E+03 -.114E+03 0.837E+01 -.341E+02 0.163E+02 -.111E-02 0.298E-02 0.930E-04 0.114E+02 -.203E+03 -.981E+02 -.306E+01 0.237E+03 0.114E+03 -.837E+01 -.341E+02 -.163E+02 0.111E-02 0.298E-02 -.931E-04 0.114E+02 0.203E+03 -.981E+02 -.306E+01 -.237E+03 0.114E+03 -.837E+01 0.341E+02 -.163E+02 0.111E-02 -.298E-02 -.930E-04 -.114E+02 0.203E+03 0.981E+02 0.306E+01 -.237E+03 -.114E+03 0.837E+01 0.341E+02 0.163E+02 -.111E-02 -.298E-02 0.931E-04 0.461E+01 0.193E+03 0.103E+03 -.149E+02 -.225E+03 -.119E+03 0.103E+02 0.319E+02 0.157E+02 0.907E-03 -.425E-02 0.236E-03 -.461E+01 0.193E+03 -.103E+03 0.149E+02 -.225E+03 0.119E+03 -.103E+02 0.319E+02 -.157E+02 -.907E-03 -.425E-02 -.236E-03 -.461E+01 -.193E+03 -.103E+03 0.149E+02 0.225E+03 0.119E+03 -.103E+02 -.319E+02 -.157E+02 -.907E-03 0.425E-02 -.236E-03 0.461E+01 -.193E+03 0.103E+03 -.149E+02 0.225E+03 -.119E+03 0.103E+02 -.319E+02 0.157E+02 0.907E-03 0.425E-02 0.236E-03 0.231E+02 -.179E+02 -.224E+03 -.357E+02 0.199E+02 0.263E+03 0.127E+02 -.194E+01 -.389E+02 0.323E-02 0.277E-02 0.218E-02 -.231E+02 -.179E+02 0.224E+03 0.357E+02 0.199E+02 -.263E+03 -.127E+02 -.194E+01 0.389E+02 -.323E-02 0.277E-02 -.218E-02 -.231E+02 0.179E+02 0.224E+03 0.357E+02 -.199E+02 -.263E+03 -.127E+02 0.194E+01 0.389E+02 -.323E-02 -.277E-02 -.218E-02 0.231E+02 0.179E+02 -.224E+03 -.357E+02 -.199E+02 0.263E+03 0.127E+02 0.194E+01 -.389E+02 0.323E-02 -.277E-02 0.218E-02 -.246E+03 -.464E+02 -.147E+02 0.287E+03 0.527E+02 0.189E+02 -.403E+02 -.635E+01 -.426E+01 -.397E-02 0.162E-02 0.847E-03 0.246E+03 -.464E+02 0.147E+02 -.287E+03 0.527E+02 -.189E+02 0.403E+02 -.635E+01 0.426E+01 0.397E-02 0.162E-02 -.847E-03 0.246E+03 0.464E+02 0.147E+02 -.287E+03 -.527E+02 -.189E+02 0.403E+02 0.635E+01 0.426E+01 0.397E-02 -.162E-02 -.847E-03 -.246E+03 0.464E+02 -.147E+02 0.287E+03 -.527E+02 0.189E+02 -.403E+02 0.635E+01 -.426E+01 -.397E-02 -.162E-02 0.847E-03 -.281E+03 0.175E+02 -.148E+01 0.328E+03 -.195E+02 0.251E+01 -.470E+02 0.201E+01 -.105E+01 0.415E-02 0.772E-03 0.202E-02 0.281E+03 0.175E+02 0.148E+01 -.328E+03 -.195E+02 -.251E+01 0.470E+02 0.201E+01 0.105E+01 -.415E-02 0.772E-03 -.202E-02 0.281E+03 -.175E+02 0.148E+01 -.328E+03 0.195E+02 -.251E+01 0.470E+02 -.201E+01 0.105E+01 -.415E-02 -.772E-03 -.202E-02 -.281E+03 -.175E+02 -.148E+01 0.328E+03 0.195E+02 0.251E+01 -.470E+02 -.201E+01 -.105E+01 0.415E-02 -.772E-03 0.202E-02 -.124E+02 0.658E-05 -.124E+03 -.319E+01 0.223E-05 0.921E+02 0.156E+02 -.271E-19 0.316E+02 -.864E-03 -.196E-07 -.611E-03 0.124E+02 -.658E-05 0.124E+03 0.319E+01 -.223E-05 -.921E+02 -.156E+02 0.271E-19 -.316E+02 0.864E-03 0.196E-07 0.611E-03 -.791E+00 0.375E-05 -.109E+03 -.308E+01 -.445E-06 0.760E+02 0.388E+01 0.000E+00 0.330E+02 -.381E-02 0.340E-07 -.205E-02 0.791E+00 -.375E-05 0.109E+03 0.308E+01 0.445E-06 -.760E+02 -.388E+01 0.000E+00 -.330E+02 0.381E-02 -.340E-07 0.205E-02 0.279E+02 0.528E+02 -.233E+01 -.323E+02 -.209E+02 -.773E+01 0.437E+01 -.319E+02 0.101E+02 0.491E-02 0.250E-02 0.388E-02 -.279E+02 0.528E+02 0.233E+01 0.323E+02 -.209E+02 0.773E+01 -.437E+01 -.319E+02 -.101E+02 -.491E-02 0.250E-02 -.388E-02 -.279E+02 -.528E+02 0.233E+01 0.323E+02 0.209E+02 0.773E+01 -.437E+01 0.319E+02 -.101E+02 -.491E-02 -.250E-02 -.388E-02 0.279E+02 -.528E+02 -.233E+01 -.323E+02 0.209E+02 -.773E+01 0.437E+01 0.319E+02 0.101E+02 0.491E-02 -.250E-02 0.388E-02 0.198E+02 -.108E+03 0.155E+03 -.549E+02 0.101E+03 -.173E+03 0.351E+02 0.658E+01 0.181E+02 0.123E-02 0.354E-02 0.138E-02 -.198E+02 -.108E+03 -.155E+03 0.549E+02 0.101E+03 0.173E+03 -.351E+02 0.658E+01 -.181E+02 -.123E-02 0.354E-02 -.138E-02 -.198E+02 0.108E+03 -.155E+03 0.549E+02 -.101E+03 0.173E+03 -.351E+02 -.658E+01 -.181E+02 -.123E-02 -.354E-02 -.138E-02 0.198E+02 0.108E+03 0.155E+03 -.549E+02 -.101E+03 -.173E+03 0.351E+02 -.658E+01 0.181E+02 0.123E-02 -.354E-02 0.138E-02 0.208E+02 0.960E+02 0.125E+03 -.570E+02 -.824E+02 -.130E+03 0.362E+02 -.136E+02 0.460E+01 0.124E-02 0.408E-02 -.322E-02 -.208E+02 0.960E+02 -.125E+03 0.570E+02 -.824E+02 0.130E+03 -.362E+02 -.136E+02 -.460E+01 -.124E-02 0.408E-02 0.322E-02 -.208E+02 -.960E+02 -.125E+03 0.570E+02 0.824E+02 0.130E+03 -.362E+02 0.136E+02 -.460E+01 -.124E-02 -.408E-02 0.322E-02 0.208E+02 -.960E+02 0.125E+03 -.570E+02 0.824E+02 -.130E+03 0.362E+02 0.136E+02 0.460E+01 0.124E-02 -.408E-02 -.322E-02 -.175E+02 0.335E+02 -.279E+02 0.393E+02 -.116E+02 0.410E+02 -.217E+02 -.219E+02 -.131E+02 0.145E-02 0.115E-02 -.940E-03 0.175E+02 0.335E+02 0.279E+02 -.393E+02 -.116E+02 -.410E+02 0.217E+02 -.219E+02 0.131E+02 -.145E-02 0.115E-02 0.940E-03 0.175E+02 -.335E+02 0.279E+02 -.393E+02 0.116E+02 -.410E+02 0.217E+02 0.219E+02 0.131E+02 -.145E-02 -.115E-02 0.940E-03 -.175E+02 -.335E+02 -.279E+02 0.393E+02 0.116E+02 0.410E+02 -.217E+02 0.219E+02 -.131E+02 0.145E-02 -.115E-02 -.940E-03 0.348E+02 0.435E-05 -.538E+02 -.632E+02 -.103E-05 0.308E+02 0.284E+02 -.271E-19 0.229E+02 0.174E-02 0.378E-07 -.124E-02 -.348E+02 -.435E-05 0.538E+02 0.632E+02 0.103E-05 -.308E+02 -.284E+02 0.271E-19 -.229E+02 -.174E-02 -.378E-07 0.124E-02 -.745E+02 0.948E-06 -.334E+02 0.824E+02 0.112E-06 0.345E+02 -.792E+01 0.529E-22 -.108E+01 0.832E-03 -.121E-07 -.137E-03 0.745E+02 -.948E-06 0.334E+02 -.824E+02 -.112E-06 -.345E+02 0.792E+01 -.529E-22 0.108E+01 -.832E-03 0.121E-07 0.137E-03 0.273E+02 0.338E-06 -.960E+02 -.309E+02 0.435E-06 0.104E+03 0.362E+01 -.424E-21 -.767E+01 0.349E-03 -.743E-08 -.387E-03 -.273E+02 -.338E-06 0.960E+02 0.309E+02 -.435E-06 -.104E+03 -.362E+01 0.424E-21 0.767E+01 -.349E-03 0.743E-08 0.387E-03 -.532E+02 0.487E-06 -.393E+02 0.599E+02 0.442E-07 0.422E+02 -.675E+01 0.000E+00 -.288E+01 -.405E-03 0.302E-08 -.292E-03 0.532E+02 -.487E-06 0.393E+02 -.599E+02 -.442E-07 -.422E+02 0.675E+01 0.000E+00 0.288E+01 0.405E-03 -.302E-08 0.292E-03 0.486E+02 -.158E-06 -.893E+02 -.538E+02 0.149E-06 0.960E+02 0.524E+01 -.212E-21 -.662E+01 0.103E-03 0.301E-09 -.550E-03 -.486E+02 0.158E-06 0.893E+02 0.538E+02 -.149E-06 -.960E+02 -.524E+01 0.212E-21 0.662E+01 -.103E-03 -.301E-09 0.550E-03 -.349E+02 0.278E+02 -.495E+02 0.392E+02 -.298E+02 0.547E+02 -.431E+01 0.195E+01 -.523E+01 0.409E-03 0.185E-03 0.289E-03 0.349E+02 0.278E+02 0.495E+02 -.392E+02 -.298E+02 -.547E+02 0.431E+01 0.195E+01 0.523E+01 -.409E-03 0.185E-03 -.289E-03 0.349E+02 -.278E+02 0.495E+02 -.392E+02 0.298E+02 -.547E+02 0.431E+01 -.195E+01 0.523E+01 -.409E-03 -.185E-03 -.289E-03 -.349E+02 -.278E+02 -.495E+02 0.392E+02 0.298E+02 0.547E+02 -.431E+01 -.195E+01 -.523E+01 0.409E-03 -.185E-03 0.289E-03 0.424E+02 0.646E+02 0.196E+02 -.467E+02 -.707E+02 -.215E+02 0.425E+01 0.606E+01 0.192E+01 0.560E-03 0.267E-03 0.269E-03 -.424E+02 0.646E+02 -.196E+02 0.467E+02 -.707E+02 0.215E+02 -.425E+01 0.606E+01 -.192E+01 -.560E-03 0.267E-03 -.269E-03 -.424E+02 -.646E+02 -.196E+02 0.467E+02 0.707E+02 0.215E+02 -.425E+01 -.606E+01 -.192E+01 -.560E-03 -.267E-03 -.269E-03 0.424E+02 -.646E+02 0.196E+02 -.467E+02 0.707E+02 -.215E+02 0.425E+01 -.606E+01 0.192E+01 0.560E-03 -.267E-03 0.269E-03 -.627E+02 -.186E+02 0.470E+02 0.697E+02 0.182E+02 -.506E+02 -.696E+01 0.377E+00 0.361E+01 0.399E-03 0.563E-03 0.353E-05 0.627E+02 -.186E+02 -.470E+02 -.697E+02 0.182E+02 0.506E+02 0.696E+01 0.377E+00 -.361E+01 -.399E-03 0.563E-03 -.353E-05 0.627E+02 0.186E+02 -.470E+02 -.697E+02 -.182E+02 0.506E+02 0.696E+01 -.377E+00 -.361E+01 -.399E-03 -.563E-03 -.353E-05 -.627E+02 0.186E+02 0.470E+02 0.697E+02 -.182E+02 -.506E+02 -.696E+01 -.377E+00 0.361E+01 0.399E-03 -.563E-03 0.353E-05 -.192E+02 -.456E+02 -.241E+02 0.205E+02 0.491E+02 0.310E+02 -.129E+01 -.354E+01 -.689E+01 0.103E-03 0.692E-03 0.263E-03 0.192E+02 -.456E+02 0.241E+02 -.205E+02 0.491E+02 -.310E+02 0.129E+01 -.354E+01 0.689E+01 -.103E-03 0.692E-03 -.263E-03 0.192E+02 0.456E+02 0.241E+02 -.205E+02 -.491E+02 -.310E+02 0.129E+01 0.354E+01 0.689E+01 -.103E-03 -.692E-03 -.263E-03 -.192E+02 0.456E+02 -.241E+02 0.205E+02 -.491E+02 0.310E+02 -.129E+01 0.354E+01 -.689E+01 0.103E-03 -.692E-03 0.263E-03 -.535E+02 0.288E+02 0.654E+02 0.593E+02 -.297E+02 -.715E+02 -.571E+01 0.876E+00 0.606E+01 0.272E-03 0.719E-03 0.181E-03 0.535E+02 0.288E+02 -.654E+02 -.593E+02 -.297E+02 0.715E+02 0.571E+01 0.876E+00 -.606E+01 -.272E-03 0.719E-03 -.181E-03 0.535E+02 -.288E+02 -.654E+02 -.593E+02 0.297E+02 0.715E+02 0.571E+01 -.876E+00 -.606E+01 -.272E-03 -.719E-03 -.181E-03 -.535E+02 -.288E+02 0.654E+02 0.593E+02 0.297E+02 -.715E+02 -.571E+01 -.876E+00 0.606E+01 0.272E-03 -.719E-03 0.181E-03 -.285E+02 0.483E+02 -.231E+02 0.309E+02 -.521E+02 0.295E+02 -.243E+01 0.382E+01 -.646E+01 0.465E-03 0.389E-03 0.232E-03 0.285E+02 0.483E+02 0.231E+02 -.309E+02 -.521E+02 -.295E+02 0.243E+01 0.382E+01 0.646E+01 -.465E-03 0.389E-03 -.232E-03 0.285E+02 -.483E+02 0.231E+02 -.309E+02 0.521E+02 -.295E+02 0.243E+01 -.382E+01 0.646E+01 -.465E-03 -.389E-03 -.232E-03 -.285E+02 -.483E+02 -.231E+02 0.309E+02 0.521E+02 0.295E+02 -.243E+01 -.382E+01 -.646E+01 0.465E-03 -.389E-03 0.232E-03 -.272E+01 0.802E+02 -.231E+01 0.342E+01 -.880E+02 0.164E+01 -.726E+00 0.769E+01 0.658E+00 0.500E-03 0.228E-03 -.153E-03 0.272E+01 0.802E+02 0.231E+01 -.342E+01 -.880E+02 -.164E+01 0.726E+00 0.769E+01 -.658E+00 -.500E-03 0.228E-03 0.153E-03 0.272E+01 -.802E+02 0.231E+01 -.342E+01 0.880E+02 -.164E+01 0.726E+00 -.769E+01 -.658E+00 -.500E-03 -.228E-03 0.153E-03 -.272E+01 -.802E+02 -.231E+01 0.342E+01 0.880E+02 0.164E+01 -.726E+00 -.769E+01 0.658E+00 0.500E-03 -.228E-03 -.153E-03 0.468E+02 -.113E+02 0.216E+02 -.536E+02 0.132E+02 -.254E+02 0.681E+01 -.185E+01 0.381E+01 0.575E-03 0.445E-03 -.882E-05 -.468E+02 -.113E+02 -.216E+02 0.536E+02 0.132E+02 0.254E+02 -.681E+01 -.185E+01 -.381E+01 -.575E-03 0.445E-03 0.882E-05 -.468E+02 0.113E+02 -.216E+02 0.536E+02 -.132E+02 0.254E+02 -.681E+01 0.185E+01 -.381E+01 -.575E-03 -.445E-03 0.882E-05 0.468E+02 0.113E+02 0.216E+02 -.536E+02 -.132E+02 -.254E+02 0.681E+01 0.185E+01 0.381E+01 0.575E-03 -.445E-03 -.882E-05 -.596E+02 0.588E-06 0.151E+02 0.668E+02 -.125E-05 -.176E+02 -.712E+01 0.424E-21 0.244E+01 -.208E-03 0.120E-07 0.734E-04 0.596E+02 -.588E-06 -.151E+02 -.668E+02 0.125E-05 0.176E+02 0.712E+01 -.424E-21 -.244E+01 0.208E-03 -.120E-07 -.734E-04 0.132E+02 -.607E-07 -.803E+02 -.136E+02 -.979E-07 0.885E+02 0.401E+00 -.424E-21 -.815E+01 -.488E-04 0.909E-08 0.474E-03 -.132E+02 0.607E-07 0.803E+02 0.136E+02 0.979E-07 -.885E+02 -.401E+00 0.424E-21 0.815E+01 0.488E-04 -.909E-08 -.474E-03 ----------------------------------------------------------------------------------------------- 0.615E-10 -.106E-09 -.186E-09 -.110E-12 0.140E-12 -.185E-12 0.799E-14 0.178E-14 0.231E-13 0.127E-10 0.189E-10 0.398E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45157 -0.00000 3.86973 0.002033 0.000000 -0.001289 5.53730 -0.00000 5.48560 -0.002033 0.000000 0.001289 2.91298 -0.00000 8.86658 0.001834 0.000000 0.006274 16.07589 -0.00000 0.48875 -0.001834 0.000000 -0.006274 23.03158 4.92596 7.78170 -0.001227 -0.000385 0.001898 15.88552 4.92596 1.32650 0.001227 -0.000385 -0.001898 5.92141 3.09071 1.45006 0.001227 0.000385 -0.001898 13.06747 3.09071 7.90527 -0.001227 0.000385 0.001898 9.49444 -0.00000 4.67767 0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51238 4.00833 4.73945 -0.000000 0.000000 -0.000000 14.47649 4.00833 4.61588 0.000000 0.000000 -0.000000 19.72897 4.01423 2.13049 0.005390 -0.005586 0.005486 19.18813 4.01423 6.97771 -0.005390 -0.005586 -0.005486 9.22402 4.00243 7.10127 -0.005390 0.005586 -0.005486 9.76486 4.00243 2.25406 0.005390 0.005586 0.005486 21.35875 5.26821 4.69701 -0.008958 -0.015805 0.014839 17.55835 5.26821 4.41119 0.008958 -0.015805 -0.014839 7.59423 2.74845 4.53475 0.008958 0.015805 -0.014839 11.39464 2.74845 4.82058 -0.008958 0.015805 0.014839 17.06036 2.75430 9.27181 0.018538 -0.008970 0.013618 21.85673 2.75430 -0.16361 -0.018538 -0.008970 -0.013618 11.89262 5.26237 -0.04004 -0.018538 0.008970 -0.013618 7.09625 5.26237 9.39537 0.018538 0.008970 0.013618 3.93422 -0.00000 2.53512 -0.002809 0.000000 0.004102 15.05466 -0.00000 6.82022 0.002809 0.000000 -0.004102 2.23023 -0.00000 5.75241 0.010700 0.000000 0.012269 16.75864 -0.00000 3.60292 -0.010700 0.000000 -0.012269 23.46850 6.22047 0.99888 -0.003891 0.002357 -0.009578 15.44859 6.22047 8.10932 0.003891 0.002357 0.009578 5.48448 1.79619 8.23288 0.003891 -0.002357 0.009578 13.50439 1.79619 1.12245 -0.003891 -0.002357 -0.009578 20.45913 3.86559 8.56322 0.017184 -0.030107 0.021068 18.45797 3.86559 0.54498 -0.017184 -0.030107 -0.021068 8.49386 4.15107 0.66854 -0.017184 0.030107 -0.021068 10.49502 4.15107 8.68679 0.017184 0.030107 0.021068 20.95704 4.16432 3.79881 0.003543 -0.007415 -0.015738 17.96005 4.16432 5.30939 -0.003543 -0.007415 0.015738 7.99594 3.85234 5.43295 -0.003543 0.007415 0.015738 10.99293 3.85234 3.92238 0.003543 0.007415 -0.015738 20.77251 5.07559 6.03792 -0.006899 0.008842 0.021149 18.14458 5.07559 3.07028 0.006899 0.008842 -0.021149 8.18047 2.94108 3.19384 0.006899 -0.008842 -0.021149 10.80840 2.94108 6.16149 -0.006899 -0.008842 0.021149 20.91625 6.58360 4.11196 -0.015118 0.020337 -0.002315 18.00084 6.58360 4.99624 0.015118 0.020337 0.002315 8.03673 1.43307 5.11980 0.015118 -0.020337 0.002315 10.95214 1.43307 4.23553 -0.015118 -0.020337 -0.002315 20.39322 1.45217 8.86486 0.018314 0.039488 0.008272 18.52387 1.45217 0.24334 -0.018314 0.039488 -0.008272 8.55976 6.56449 0.36690 -0.018314 -0.039488 -0.008272 10.42911 6.56449 8.98843 0.018314 -0.039488 0.008272 21.32038 2.96112 1.21237 0.013805 -0.007100 -0.013425 17.59671 2.96112 7.89583 -0.013805 -0.007100 0.013425 7.63260 5.05554 8.01940 -0.013805 0.007100 0.013425 11.35627 5.05554 1.33593 0.013805 0.007100 -0.013425 22.84501 5.34034 4.80737 0.026054 -0.007657 -0.004867 16.07208 5.34034 4.30083 -0.026054 -0.007657 0.004867 6.10797 2.67633 4.42440 -0.026054 0.007657 0.004867 12.88090 2.67633 4.93093 0.026054 0.007657 -0.004867 3.39831 2.68853 0.10145 -0.014773 0.005648 0.004051 15.59056 2.68853 9.25388 0.014773 0.005648 -0.004051 25.55467 5.32813 9.13031 0.014773 -0.005648 -0.004051 13.36242 5.32813 -0.02211 -0.014773 -0.005648 0.004051 0.78437 -0.00000 1.92258 -0.009850 0.000000 0.014649 18.20450 -0.00000 7.43275 0.009850 0.000000 -0.014649 10.01234 -0.00000 6.64053 -0.001220 0.000000 0.005030 8.97654 -0.00000 2.71480 0.001220 0.000000 -0.005030 3.64746 2.72472 6.11085 -0.011161 0.007953 -0.004850 15.34141 2.72472 3.24448 0.011161 0.007953 0.004850 25.30552 5.29194 3.12092 0.011161 -0.007953 0.004850 13.61157 5.29194 5.98728 -0.011161 -0.007953 -0.004850 20.46259 5.83711 1.46688 -0.010369 -0.000153 -0.001831 18.45450 5.83711 7.64132 0.010369 -0.000153 0.001831 8.49039 2.17955 7.76489 0.010369 0.000153 0.001831 10.49848 2.17955 1.59044 -0.010369 0.000153 -0.001831 19.82032 2.16919 6.23369 0.017604 0.007961 0.007397 19.09677 2.16919 2.87451 -0.017604 0.007961 -0.007397 9.13266 5.84747 2.99808 -0.017604 -0.007961 -0.007397 9.85621 5.84747 6.35726 0.017604 -0.007961 0.007397 3.61470 3.00364 3.18778 0.014232 -0.014554 0.009275 15.37417 3.00364 6.16755 -0.014232 -0.014554 -0.009275 25.33828 5.01302 6.04399 -0.014232 0.014554 -0.009275 13.57881 5.01302 3.06421 0.014232 0.014554 0.009275 12.27059 -0.00000 7.94262 0.006706 0.000000 0.005980 6.71829 -0.00000 1.41271 -0.006706 0.000000 -0.005980 1.75694 -0.00000 2.07089 -0.001198 0.000000 0.008481 17.23193 -0.00000 7.28444 0.001198 0.000000 -0.008481 0.38081 -0.00000 2.80656 -0.024890 0.000000 -0.006743 18.60807 -0.00000 6.54878 0.024890 0.000000 0.006743 10.92565 -0.00000 7.04725 -0.000212 0.000000 -0.002014 8.06322 -0.00000 2.30808 0.000212 0.000000 0.002014 9.41264 -0.00000 7.40498 0.002414 0.000000 -0.001101 9.57623 -0.00000 1.95035 -0.002414 0.000000 0.001101 4.25702 2.42468 6.85229 0.004456 -0.000215 0.004190 14.73185 2.42468 2.50304 -0.004456 -0.000215 -0.004190 24.69596 5.59198 2.37947 -0.004456 0.000215 -0.004190 14.22113 5.59198 6.72873 0.004456 0.000215 0.004190 3.10970 1.92624 5.87130 0.010046 0.006099 0.011573 15.87918 1.92624 3.48403 -0.010046 0.006099 -0.011573 25.84329 6.09042 3.36047 -0.010046 -0.006099 -0.011573 13.07381 6.09042 5.74773 0.010046 -0.006099 0.011573 21.35047 5.79252 1.03406 -0.001809 0.003404 0.012896 17.56663 5.79252 8.07414 0.001809 0.003404 -0.012896 7.60252 2.22414 8.19770 0.001809 -0.003404 -0.012896 11.38636 2.22414 1.15763 -0.001809 -0.003404 0.012896 20.64768 6.27886 2.33160 0.003156 -0.005755 -0.005883 18.26941 6.27886 6.77660 -0.003156 -0.005755 0.005883 8.30530 1.73780 6.90016 -0.003156 0.005755 0.005883 10.68357 1.73780 2.45517 0.003156 0.005755 -0.005883 20.50215 2.06419 5.54461 -0.001170 0.014905 -0.002267 18.41495 2.06419 3.56359 0.001170 0.014905 0.002267 8.45084 5.95247 3.68716 0.001170 -0.014905 0.002267 10.53804 5.95247 5.66817 -0.001170 -0.014905 -0.002267 20.14792 1.68756 7.03265 0.008968 0.006204 -0.016622 18.76917 1.68756 2.07555 -0.008968 0.006204 0.016622 8.80506 6.32910 2.19911 -0.008968 -0.006204 0.016622 10.18381 6.32910 7.15622 0.008968 -0.006204 -0.016622 3.69862 2.02191 3.09789 0.000006 0.005477 0.004315 15.29025 2.02191 6.25744 -0.000006 0.005477 -0.004315 25.25436 5.99475 6.13387 -0.000006 -0.005477 -0.004315 13.66274 5.99475 2.97433 0.000006 -0.005477 0.004315 22.70332 3.21873 2.47026 -0.018696 0.001341 -0.007413 16.21377 3.21873 6.63794 0.018696 0.001341 0.007413 6.24966 4.79793 6.76151 0.018696 -0.001341 0.007413 12.73921 4.79793 2.59382 -0.018696 -0.001341 -0.007413 13.21765 -0.00000 7.64837 0.020526 0.000000 -0.027170 5.77122 -0.00000 1.70696 -0.020526 0.000000 0.027170 12.24885 -0.00000 8.92298 -0.009670 0.000000 0.006364 6.74003 -0.00000 0.43235 0.009670 0.000000 -0.006364 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8315607228 eV energy without entropy= -689.8315607228 energy(sigma->0) = -689.83156072 d Force = 0.5266621E-03[ 0.140E-03, 0.913E-03] d Energy = 0.4976599E-03 0.290E-04 d Force =-0.4959844E-01[-0.492E-01,-0.500E-01] d Ewald =-0.4732451E+00 0.424E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.6577899E-04 (-0.5801452E-02) number of electron 560.0000007 magnetization augmentation part 35.0872457 magnetization free energy = -0.677535370490E+03 energy without entropy= -0.677535370490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1100120E-03 (-0.1401954E-03) number of electron 560.0000007 magnetization augmentation part 35.0870668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9645 0.9645 free energy = -0.677535480501E+03 energy without entropy= -0.677535480501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1099141E-04 (-0.4180428E-05) number of electron 560.0000007 magnetization augmentation part 35.0872121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 1.0607 1.9152 free energy = -0.677535469510E+03 energy without entropy= -0.677535469510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2950437E-05 (-0.2269973E-05) number of electron 560.0000007 magnetization augmentation part 35.0872121 magnetization free energy = -0.677535466560E+03 energy without entropy= -0.677535466560E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5529 2 -35.5529 3 -35.1936 4 -35.1936 5 -35.0993 6 -35.0993 7 -35.0993 8 -35.0993 9 -39.1491 10 -39.2186 11 -39.0874 12 -39.0874 13 -39.0813 14 -39.0813 15 -39.0813 16 -39.0813 17 -95.1508 18 -95.1508 19 -95.1508 20 -95.1508 21 -94.8899 22 -94.8899 23 -94.8899 24 -94.8899 25 -93.8953 26 -93.8953 27 -93.3867 28 -93.3867 29 -93.2606 30 -93.2606 31 -93.2606 32 -93.2606 33 -74.4530 34 -74.4530 35 -74.4530 36 -74.4530 37 -74.6419 38 -74.6419 39 -74.6419 40 -74.6419 41 -74.6397 42 -74.6397 43 -74.6397 44 -74.6397 45 -74.8308 46 -74.8308 47 -74.8308 48 -74.8308 49 -74.6387 50 -74.6387 51 -74.6387 52 -74.6387 53 -74.5388 54 -74.5388 55 -74.5388 56 -74.5388 57 -74.7233 58 -74.7233 59 -74.7233 60 -74.7233 61 -74.2167 62 -74.2167 63 -74.2167 64 -74.2167 65 -75.2204 66 -75.2204 67 -74.9022 68 -74.9022 69 -75.1287 70 -75.1287 71 -75.1287 72 -75.1287 73 -74.8920 74 -74.8920 75 -74.8920 76 -74.8920 77 -75.3001 78 -75.3001 79 -75.3001 80 -75.3001 81 -75.1733 82 -75.1733 83 -75.1733 84 -75.1733 85 -75.0860 86 -75.0860 87 -38.7365 88 -38.7365 89 -39.1148 90 -39.1148 91 -38.0439 92 -38.0439 93 -38.9842 94 -38.9842 95 -38.2792 96 -38.2792 97 -38.2792 98 -38.2792 99 -38.5991 100 -38.5991 101 -38.5991 102 -38.5991 103 -38.2954 104 -38.2954 105 -38.2954 106 -38.2954 107 -38.5278 108 -38.5278 109 -38.5278 110 -38.5278 111 -39.0586 112 -39.0586 113 -39.0586 114 -39.0586 115 -38.7311 116 -38.7311 117 -38.7311 118 -38.7311 119 -38.6642 120 -38.6642 121 -38.6642 122 -38.6642 123 -38.5259 124 -38.5259 125 -38.5259 126 -38.5259 127 -38.5985 128 -38.5985 129 -38.7565 130 -38.7565 E-fermi : -0.2769 XC(G=0): -8.5167 alpha+bet : -7.6891 Fermi energy: -0.2768677838 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2687 2.00000 2 -28.2687 2.00000 3 -27.9261 2.00000 4 -27.9261 2.00000 5 -27.8270 2.00000 6 -27.8270 2.00000 7 -27.8210 2.00000 8 -27.8209 2.00000 9 -23.5759 2.00000 10 -23.5671 2.00000 11 -23.5116 2.00000 12 -23.5086 2.00000 13 -23.2855 2.00000 14 -23.2797 2.00000 15 -23.2244 2.00000 16 -23.2199 2.00000 17 -20.0841 2.00000 18 -20.0623 2.00000 19 -20.0054 2.00000 20 -19.9908 2.00000 21 -19.9561 2.00000 22 -19.9320 2.00000 23 -19.9301 2.00000 24 -19.9279 2.00000 25 -19.8482 2.00000 26 -19.8435 2.00000 27 -19.8419 2.00000 28 -19.8307 2.00000 29 -19.7364 2.00000 30 -19.7330 2.00000 31 -19.7107 2.00000 32 -19.7039 2.00000 33 -19.6987 2.00000 34 -19.6851 2.00000 35 -19.6769 2.00000 36 -19.6723 2.00000 37 -19.4367 2.00000 38 -19.3950 2.00000 39 -19.3883 2.00000 40 -19.3795 2.00000 41 -19.3397 2.00000 42 -19.3378 2.00000 43 -19.3222 2.00000 44 -19.3182 2.00000 45 -19.2988 2.00000 46 -19.2968 2.00000 47 -19.2432 2.00000 48 -19.2350 2.00000 49 -19.2158 2.00000 50 -19.1734 2.00000 51 -19.1327 2.00000 52 -19.1109 2.00000 53 -19.1069 2.00000 54 -19.0964 2.00000 55 -19.0494 2.00000 56 -19.0475 2.00000 57 -19.0465 2.00000 58 -19.0322 2.00000 59 -18.9964 2.00000 60 -18.9737 2.00000 61 -18.9371 2.00000 62 -18.9110 2.00000 63 -13.5430 2.00000 64 -13.5416 2.00000 65 -13.0087 2.00000 66 -13.0027 2.00000 67 -12.9573 2.00000 68 -12.9544 2.00000 69 -12.8718 2.00000 70 -12.8685 2.00000 71 -11.7708 2.00000 72 -11.7707 2.00000 73 -11.7677 2.00000 74 -11.7660 2.00000 75 -11.7419 2.00000 76 -11.7417 2.00000 77 -11.4582 2.00000 78 -11.4548 2.00000 79 -11.4289 2.00000 80 -11.4251 2.00000 81 -11.4194 2.00000 82 -11.4185 2.00000 83 -11.3993 2.00000 84 -11.3939 2.00000 85 -11.3701 2.00000 86 -11.3660 2.00000 87 -11.3407 2.00000 88 -11.3370 2.00000 89 -11.3143 2.00000 90 -11.3112 2.00000 91 -11.3101 2.00000 92 -11.3101 2.00000 93 -11.2988 2.00000 94 -11.2974 2.00000 95 -9.6191 2.00000 96 -9.4518 2.00000 97 -9.4145 2.00000 98 -9.2834 2.00000 99 -9.2467 2.00000 100 -9.0443 2.00000 101 -9.0349 2.00000 102 -8.8825 2.00000 103 -8.1204 2.00000 104 -8.0016 2.00000 105 -7.8972 2.00000 106 -7.8873 2.00000 107 -7.8548 2.00000 108 -7.8544 2.00000 109 -7.7984 2.00000 110 -7.7961 2.00000 111 -7.7541 2.00000 112 -7.6871 2.00000 113 -7.6669 2.00000 114 -7.6546 2.00000 115 -7.6123 2.00000 116 -7.5861 2.00000 117 -7.5793 2.00000 118 -7.5549 2.00000 119 -7.5088 2.00000 120 -7.5059 2.00000 121 -7.4403 2.00000 122 -7.3614 2.00000 123 -7.3527 2.00000 124 -7.2362 2.00000 125 -7.1564 2.00000 126 -7.1557 2.00000 127 -7.1229 2.00000 128 -7.0570 2.00000 129 -6.9455 2.00000 130 -6.9072 2.00000 131 -6.8086 2.00000 132 -6.8009 2.00000 133 -6.7590 2.00000 134 -6.7492 2.00000 135 -6.7005 2.00000 136 -6.6588 2.00000 137 -6.5693 2.00000 138 -6.5441 2.00000 139 -6.5376 2.00000 140 -6.4239 2.00000 141 -6.4122 2.00000 142 -6.3998 2.00000 143 -6.2736 2.00000 144 -6.2662 2.00000 145 -6.1204 2.00000 146 -6.1166 2.00000 147 -5.9280 2.00000 148 -5.8884 2.00000 149 -5.5286 2.00000 150 -5.4897 2.00000 151 -5.3585 2.00000 152 -5.3387 2.00000 153 -5.1243 2.00000 154 -5.0819 2.00000 155 -5.0684 2.00000 156 -5.0097 2.00000 157 -4.9998 2.00000 158 -4.8416 2.00000 159 -4.7338 2.00000 160 -4.7116 2.00000 161 -4.7016 2.00000 162 -4.6084 2.00000 163 -4.5806 2.00000 164 -4.5402 2.00000 165 -4.5053 2.00000 166 -4.4781 2.00000 167 -4.3247 2.00000 168 -4.3090 2.00000 169 -3.9600 2.00000 170 -3.8775 2.00000 171 -3.8467 2.00000 172 -3.8036 2.00000 173 -3.7780 2.00000 174 -3.7562 2.00000 175 -3.6743 2.00000 176 -3.6419 2.00000 177 -3.6357 2.00000 178 -3.6078 2.00000 179 -3.5674 2.00000 180 -3.5184 2.00000 181 -3.4326 2.00000 182 -3.4325 2.00000 183 -3.4289 2.00000 184 -3.4002 2.00000 185 -3.3601 2.00000 186 -3.3454 2.00000 187 -3.3157 2.00000 188 -3.2888 2.00000 189 -3.2862 2.00000 190 -3.2627 2.00000 191 -3.1997 2.00000 192 -3.1577 2.00000 193 -3.1362 2.00000 194 -3.1126 2.00000 195 -3.0836 2.00000 196 -3.0072 2.00000 197 -3.0050 2.00000 198 -2.9865 2.00000 199 -2.9704 2.00000 200 -2.9196 2.00000 201 -2.9040 2.00000 202 -2.8264 2.00000 203 -2.7776 2.00000 204 -2.7658 2.00000 205 -2.7567 2.00000 206 -2.7302 2.00000 207 -2.7062 2.00000 208 -2.6893 2.00000 209 -2.5753 2.00000 210 -2.5594 2.00000 211 -2.4609 2.00000 212 -2.4317 2.00000 213 -2.4207 2.00000 214 -2.4174 2.00000 215 -2.3457 2.00000 216 -2.3240 2.00000 217 -2.3142 2.00000 218 -2.2705 2.00000 219 -2.2350 2.00000 220 -2.1796 2.00000 221 -2.1109 2.00000 222 -2.1026 2.00000 223 -2.0923 2.00000 224 -1.9732 2.00000 225 -1.9682 2.00000 226 -1.9547 2.00000 227 -1.9407 2.00000 228 -1.9267 2.00000 229 -1.7162 2.00000 230 -1.7128 2.00000 231 -1.7030 2.00000 232 -1.6866 2.00000 233 -1.6523 2.00000 234 -1.6509 2.00000 235 -1.5718 2.00000 236 -1.5446 2.00000 237 -1.4598 2.00000 238 -1.4445 2.00000 239 -1.4419 2.00000 240 -1.3735 2.00000 241 -1.3423 2.00000 242 -1.3391 2.00000 243 -1.3300 2.00000 244 -1.3277 2.00000 245 -1.3080 2.00000 246 -1.2610 2.00000 247 -1.2511 2.00000 248 -1.2358 2.00000 249 -1.2306 2.00000 250 -1.1949 2.00000 251 -1.1669 2.00000 252 -1.1486 2.00000 253 -1.1385 2.00000 254 -1.1098 2.00000 255 -1.1042 2.00000 256 -1.0943 2.00000 257 -1.0744 2.00000 258 -1.0685 2.00000 259 -1.0621 2.00000 260 -1.0509 2.00000 261 -1.0251 2.00000 262 -1.0153 2.00000 263 -1.0090 2.00000 264 -1.0055 2.00000 265 -1.0031 2.00000 266 -0.9891 2.00000 267 -0.9390 2.00000 268 -0.9247 2.00000 269 -0.9030 2.00000 270 -0.8875 2.00000 271 -0.8445 2.00000 272 -0.8442 2.00000 273 -0.8389 2.00000 274 -0.8207 2.00000 275 -0.7486 2.00000 276 -0.7419 2.00000 277 -0.7280 2.00000 278 -0.7179 2.00000 279 -0.5279 2.00000 280 -0.5183 2.00000 281 4.4298 0.00000 282 5.5662 0.00000 283 5.7382 0.00000 284 6.0736 0.00000 285 6.1747 0.00000 286 6.3266 0.00000 287 6.3983 0.00000 288 6.4395 0.00000 289 6.5845 0.00000 290 6.6928 0.00000 291 6.7801 0.00000 292 6.8807 0.00000 293 6.9448 0.00000 294 6.9733 0.00000 295 7.1154 0.00000 296 7.1168 0.00000 297 7.1250 0.00000 298 7.2193 0.00000 299 7.3230 0.00000 300 7.4234 0.00000 301 7.4570 0.00000 302 7.4879 0.00000 303 7.5287 0.00000 304 7.5486 0.00000 305 7.5504 0.00000 306 7.5685 0.00000 307 7.5827 0.00000 308 7.7033 0.00000 309 7.7063 0.00000 310 7.7521 0.00000 311 7.7867 0.00000 312 7.7928 0.00000 313 7.8310 0.00000 314 7.9131 0.00000 315 7.9208 0.00000 316 7.9236 0.00000 317 7.9565 0.00000 318 7.9605 0.00000 319 7.9863 0.00000 320 8.0176 0.00000 321 8.0439 0.00000 322 8.0579 0.00000 323 8.1081 0.00000 324 8.1733 0.00000 325 8.2243 0.00000 326 8.2315 0.00000 327 8.2321 0.00000 328 8.2811 0.00000 329 8.3406 0.00000 330 8.3739 0.00000 331 8.4182 0.00000 332 8.4524 0.00000 333 8.4694 0.00000 334 8.4894 0.00000 335 8.4927 0.00000 336 8.5235 0.00000 337 8.5652 0.00000 338 8.5741 0.00000 339 8.6566 0.00000 340 8.6797 0.00000 341 8.6900 0.00000 342 8.7136 0.00000 343 8.7369 0.00000 344 8.7526 0.00000 345 8.7643 0.00000 346 8.8241 0.00000 347 8.8456 0.00000 348 8.8858 0.00000 349 8.9020 0.00000 350 8.9902 0.00000 351 9.0001 0.00000 352 9.0218 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2687 2.00000 2 -28.2687 2.00000 3 -27.9261 2.00000 4 -27.9261 2.00000 5 -27.8270 2.00000 6 -27.8270 2.00000 7 -27.8210 2.00000 8 -27.8210 2.00000 9 -23.5752 2.00000 10 -23.5679 2.00000 11 -23.5124 2.00000 12 -23.5078 2.00000 13 -23.2859 2.00000 14 -23.2793 2.00000 15 -23.2240 2.00000 16 -23.2203 2.00000 17 -20.0840 2.00000 18 -20.0617 2.00000 19 -20.0058 2.00000 20 -19.9925 2.00000 21 -19.9527 2.00000 22 -19.9335 2.00000 23 -19.9292 2.00000 24 -19.9286 2.00000 25 -19.8506 2.00000 26 -19.8441 2.00000 27 -19.8393 2.00000 28 -19.8315 2.00000 29 -19.7350 2.00000 30 -19.7343 2.00000 31 -19.7141 2.00000 32 -19.7015 2.00000 33 -19.6956 2.00000 34 -19.6849 2.00000 35 -19.6809 2.00000 36 -19.6703 2.00000 37 -19.4347 2.00000 38 -19.3953 2.00000 39 -19.3903 2.00000 40 -19.3805 2.00000 41 -19.3437 2.00000 42 -19.3338 2.00000 43 -19.3211 2.00000 44 -19.3200 2.00000 45 -19.2990 2.00000 46 -19.2943 2.00000 47 -19.2498 2.00000 48 -19.2317 2.00000 49 -19.2081 2.00000 50 -19.1789 2.00000 51 -19.1314 2.00000 52 -19.1111 2.00000 53 -19.1065 2.00000 54 -19.0975 2.00000 55 -19.0493 2.00000 56 -19.0479 2.00000 57 -19.0467 2.00000 58 -19.0315 2.00000 59 -18.9964 2.00000 60 -18.9735 2.00000 61 -18.9371 2.00000 62 -18.9112 2.00000 63 -13.5423 2.00000 64 -13.5423 2.00000 65 -13.0061 2.00000 66 -13.0055 2.00000 67 -12.9560 2.00000 68 -12.9556 2.00000 69 -12.8702 2.00000 70 -12.8698 2.00000 71 -11.7710 2.00000 72 -11.7706 2.00000 73 -11.7671 2.00000 74 -11.7665 2.00000 75 -11.7418 2.00000 76 -11.7417 2.00000 77 -11.4567 2.00000 78 -11.4565 2.00000 79 -11.4284 2.00000 80 -11.4282 2.00000 81 -11.4176 2.00000 82 -11.4173 2.00000 83 -11.3972 2.00000 84 -11.3971 2.00000 85 -11.3678 2.00000 86 -11.3678 2.00000 87 -11.3388 2.00000 88 -11.3388 2.00000 89 -11.3132 2.00000 90 -11.3128 2.00000 91 -11.3102 2.00000 92 -11.3101 2.00000 93 -11.2981 2.00000 94 -11.2980 2.00000 95 -9.6057 2.00000 96 -9.4887 2.00000 97 -9.3978 2.00000 98 -9.2862 2.00000 99 -9.2129 2.00000 100 -9.0988 2.00000 101 -8.9984 2.00000 102 -8.8906 2.00000 103 -8.1122 2.00000 104 -8.0028 2.00000 105 -7.9453 2.00000 106 -7.8617 2.00000 107 -7.8485 2.00000 108 -7.8411 2.00000 109 -7.7986 2.00000 110 -7.7979 2.00000 111 -7.7348 2.00000 112 -7.7299 2.00000 113 -7.6325 2.00000 114 -7.6266 2.00000 115 -7.6136 2.00000 116 -7.6006 2.00000 117 -7.5776 2.00000 118 -7.5716 2.00000 119 -7.5110 2.00000 120 -7.5019 2.00000 121 -7.4286 2.00000 122 -7.3770 2.00000 123 -7.3099 2.00000 124 -7.2490 2.00000 125 -7.1996 2.00000 126 -7.1511 2.00000 127 -7.1265 2.00000 128 -7.1174 2.00000 129 -6.8901 2.00000 130 -6.8774 2.00000 131 -6.8404 2.00000 132 -6.8011 2.00000 133 -6.7519 2.00000 134 -6.7075 2.00000 135 -6.7036 2.00000 136 -6.6568 2.00000 137 -6.6023 2.00000 138 -6.5675 2.00000 139 -6.5168 2.00000 140 -6.4286 2.00000 141 -6.4098 2.00000 142 -6.4006 2.00000 143 -6.2699 2.00000 144 -6.2677 2.00000 145 -6.1268 2.00000 146 -6.1082 2.00000 147 -5.9200 2.00000 148 -5.8968 2.00000 149 -5.5156 2.00000 150 -5.4985 2.00000 151 -5.3775 2.00000 152 -5.3351 2.00000 153 -5.1067 2.00000 154 -5.0906 2.00000 155 -5.0677 2.00000 156 -5.0248 2.00000 157 -4.9258 2.00000 158 -4.8983 2.00000 159 -4.7338 2.00000 160 -4.7329 2.00000 161 -4.6375 2.00000 162 -4.6152 2.00000 163 -4.5789 2.00000 164 -4.5625 2.00000 165 -4.5047 2.00000 166 -4.4944 2.00000 167 -4.3319 2.00000 168 -4.3060 2.00000 169 -3.9702 2.00000 170 -3.8919 2.00000 171 -3.8265 2.00000 172 -3.8017 2.00000 173 -3.7754 2.00000 174 -3.7465 2.00000 175 -3.6945 2.00000 176 -3.6774 2.00000 177 -3.6052 2.00000 178 -3.5990 2.00000 179 -3.5692 2.00000 180 -3.5413 2.00000 181 -3.4376 2.00000 182 -3.4301 2.00000 183 -3.4070 2.00000 184 -3.3877 2.00000 185 -3.3443 2.00000 186 -3.3425 2.00000 187 -3.3229 2.00000 188 -3.3136 2.00000 189 -3.2744 2.00000 190 -3.2587 2.00000 191 -3.2101 2.00000 192 -3.1337 2.00000 193 -3.1294 2.00000 194 -3.1001 2.00000 195 -3.0790 2.00000 196 -3.0494 2.00000 197 -3.0413 2.00000 198 -3.0032 2.00000 199 -2.9496 2.00000 200 -2.8985 2.00000 201 -2.8634 2.00000 202 -2.8505 2.00000 203 -2.7641 2.00000 204 -2.7636 2.00000 205 -2.7430 2.00000 206 -2.7353 2.00000 207 -2.7083 2.00000 208 -2.6938 2.00000 209 -2.5847 2.00000 210 -2.5527 2.00000 211 -2.4540 2.00000 212 -2.4510 2.00000 213 -2.4014 2.00000 214 -2.3941 2.00000 215 -2.3558 2.00000 216 -2.3246 2.00000 217 -2.3167 2.00000 218 -2.2979 2.00000 219 -2.2544 2.00000 220 -2.1514 2.00000 221 -2.1230 2.00000 222 -2.0954 2.00000 223 -2.0810 2.00000 224 -1.9776 2.00000 225 -1.9740 2.00000 226 -1.9524 2.00000 227 -1.9484 2.00000 228 -1.9332 2.00000 229 -1.7162 2.00000 230 -1.7133 2.00000 231 -1.6895 2.00000 232 -1.6776 2.00000 233 -1.6682 2.00000 234 -1.6211 2.00000 235 -1.5646 2.00000 236 -1.5624 2.00000 237 -1.4700 2.00000 238 -1.4622 2.00000 239 -1.4246 2.00000 240 -1.3682 2.00000 241 -1.3659 2.00000 242 -1.3402 2.00000 243 -1.3124 2.00000 244 -1.3120 2.00000 245 -1.3032 2.00000 246 -1.2773 2.00000 247 -1.2590 2.00000 248 -1.2446 2.00000 249 -1.2197 2.00000 250 -1.1886 2.00000 251 -1.1768 2.00000 252 -1.1525 2.00000 253 -1.1415 2.00000 254 -1.1329 2.00000 255 -1.1036 2.00000 256 -1.0990 2.00000 257 -1.0795 2.00000 258 -1.0590 2.00000 259 -1.0586 2.00000 260 -1.0341 2.00000 261 -1.0332 2.00000 262 -1.0096 2.00000 263 -1.0000 2.00000 264 -0.9967 2.00000 265 -0.9768 2.00000 266 -0.9611 2.00000 267 -0.9512 2.00000 268 -0.9434 2.00000 269 -0.9126 2.00000 270 -0.9005 2.00000 271 -0.8764 2.00000 272 -0.8443 2.00000 273 -0.8401 2.00000 274 -0.8159 2.00000 275 -0.7633 2.00000 276 -0.7327 2.00000 277 -0.7230 2.00000 278 -0.6917 2.00000 279 -0.5366 2.00000 280 -0.5261 2.00000 281 4.7844 0.00000 282 4.9373 0.00000 283 5.8547 0.00000 284 5.9310 0.00000 285 6.2245 0.00000 286 6.3947 0.00000 287 6.4121 0.00000 288 6.4804 0.00000 289 6.6457 0.00000 290 6.7477 0.00000 291 6.8980 0.00000 292 6.9685 0.00000 293 7.0236 0.00000 294 7.0360 0.00000 295 7.0362 0.00000 296 7.1577 0.00000 297 7.1838 0.00000 298 7.2941 0.00000 299 7.3064 0.00000 300 7.3228 0.00000 301 7.3893 0.00000 302 7.3968 0.00000 303 7.4942 0.00000 304 7.5444 0.00000 305 7.5644 0.00000 306 7.6226 0.00000 307 7.6453 0.00000 308 7.6496 0.00000 309 7.6702 0.00000 310 7.7212 0.00000 311 7.7365 0.00000 312 7.7774 0.00000 313 7.8095 0.00000 314 7.8255 0.00000 315 7.8653 0.00000 316 7.9105 0.00000 317 7.9269 0.00000 318 7.9768 0.00000 319 7.9944 0.00000 320 8.0261 0.00000 321 8.0556 0.00000 322 8.1189 0.00000 323 8.1220 0.00000 324 8.1633 0.00000 325 8.2257 0.00000 326 8.2370 0.00000 327 8.2612 0.00000 328 8.2673 0.00000 329 8.3312 0.00000 330 8.3385 0.00000 331 8.3525 0.00000 332 8.3899 0.00000 333 8.4368 0.00000 334 8.4674 0.00000 335 8.5288 0.00000 336 8.5563 0.00000 337 8.5565 0.00000 338 8.5983 0.00000 339 8.6509 0.00000 340 8.6917 0.00000 341 8.7120 0.00000 342 8.7232 0.00000 343 8.7468 0.00000 344 8.7586 0.00000 345 8.7614 0.00000 346 8.8188 0.00000 347 8.8775 0.00000 348 8.9179 0.00000 349 8.9285 0.00000 350 8.9570 0.00000 351 8.9778 0.00000 352 9.0035 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2687 2.00000 2 -28.2687 2.00000 3 -27.9261 2.00000 4 -27.9261 2.00000 5 -27.8270 2.00000 6 -27.8270 2.00000 7 -27.8210 2.00000 8 -27.8209 2.00000 9 -23.5745 2.00000 10 -23.5686 2.00000 11 -23.5132 2.00000 12 -23.5070 2.00000 13 -23.2863 2.00000 14 -23.2789 2.00000 15 -23.2236 2.00000 16 -23.2207 2.00000 17 -20.0843 2.00000 18 -20.0621 2.00000 19 -20.0053 2.00000 20 -19.9903 2.00000 21 -19.9494 2.00000 22 -19.9333 2.00000 23 -19.9324 2.00000 24 -19.9313 2.00000 25 -19.8540 2.00000 26 -19.8405 2.00000 27 -19.8390 2.00000 28 -19.8319 2.00000 29 -19.7357 2.00000 30 -19.7330 2.00000 31 -19.7161 2.00000 32 -19.6965 2.00000 33 -19.6955 2.00000 34 -19.6886 2.00000 35 -19.6818 2.00000 36 -19.6687 2.00000 37 -19.4328 2.00000 38 -19.3955 2.00000 39 -19.3921 2.00000 40 -19.3811 2.00000 41 -19.3482 2.00000 42 -19.3296 2.00000 43 -19.3230 2.00000 44 -19.3181 2.00000 45 -19.2993 2.00000 46 -19.2926 2.00000 47 -19.2557 2.00000 48 -19.2239 2.00000 49 -19.2038 2.00000 50 -19.1852 2.00000 51 -19.1326 2.00000 52 -19.1113 2.00000 53 -19.1058 2.00000 54 -19.0971 2.00000 55 -19.0489 2.00000 56 -19.0487 2.00000 57 -19.0468 2.00000 58 -19.0307 2.00000 59 -18.9965 2.00000 60 -18.9733 2.00000 61 -18.9371 2.00000 62 -18.9114 2.00000 63 -13.5429 2.00000 64 -13.5417 2.00000 65 -13.0085 2.00000 66 -13.0031 2.00000 67 -12.9569 2.00000 68 -12.9546 2.00000 69 -12.8720 2.00000 70 -12.8681 2.00000 71 -11.7712 2.00000 72 -11.7705 2.00000 73 -11.7670 2.00000 74 -11.7666 2.00000 75 -11.7419 2.00000 76 -11.7416 2.00000 77 -11.4580 2.00000 78 -11.4550 2.00000 79 -11.4286 2.00000 80 -11.4259 2.00000 81 -11.4200 2.00000 82 -11.4180 2.00000 83 -11.3998 2.00000 84 -11.3934 2.00000 85 -11.3697 2.00000 86 -11.3668 2.00000 87 -11.3409 2.00000 88 -11.3367 2.00000 89 -11.3147 2.00000 90 -11.3109 2.00000 91 -11.3107 2.00000 92 -11.3097 2.00000 93 -11.2988 2.00000 94 -11.2974 2.00000 95 -9.6195 2.00000 96 -9.4454 2.00000 97 -9.4051 2.00000 98 -9.2620 2.00000 99 -9.2596 2.00000 100 -9.0778 2.00000 101 -9.0656 2.00000 102 -8.8388 2.00000 103 -8.1140 2.00000 104 -8.0093 2.00000 105 -7.9138 2.00000 106 -7.9001 2.00000 107 -7.8465 2.00000 108 -7.8453 2.00000 109 -7.8164 2.00000 110 -7.7910 2.00000 111 -7.7516 2.00000 112 -7.6681 2.00000 113 -7.6467 2.00000 114 -7.6458 2.00000 115 -7.6070 2.00000 116 -7.5949 2.00000 117 -7.5728 2.00000 118 -7.5620 2.00000 119 -7.5072 2.00000 120 -7.4859 2.00000 121 -7.4253 2.00000 122 -7.4040 2.00000 123 -7.3587 2.00000 124 -7.2539 2.00000 125 -7.1589 2.00000 126 -7.1463 2.00000 127 -7.1289 2.00000 128 -7.0626 2.00000 129 -6.9814 2.00000 130 -6.9166 2.00000 131 -6.7740 2.00000 132 -6.7691 2.00000 133 -6.7614 2.00000 134 -6.7182 2.00000 135 -6.6772 2.00000 136 -6.6757 2.00000 137 -6.6077 2.00000 138 -6.5827 2.00000 139 -6.5188 2.00000 140 -6.4197 2.00000 141 -6.4107 2.00000 142 -6.3934 2.00000 143 -6.2777 2.00000 144 -6.2626 2.00000 145 -6.1362 2.00000 146 -6.0967 2.00000 147 -5.9122 2.00000 148 -5.9055 2.00000 149 -5.5464 2.00000 150 -5.4484 2.00000 151 -5.3992 2.00000 152 -5.3313 2.00000 153 -5.1207 2.00000 154 -5.1037 2.00000 155 -5.0337 2.00000 156 -5.0248 2.00000 157 -4.9534 2.00000 158 -4.8526 2.00000 159 -4.7737 2.00000 160 -4.7275 2.00000 161 -4.6571 2.00000 162 -4.5920 2.00000 163 -4.5754 2.00000 164 -4.5425 2.00000 165 -4.5179 2.00000 166 -4.5031 2.00000 167 -4.3364 2.00000 168 -4.3039 2.00000 169 -3.9861 2.00000 170 -3.8712 2.00000 171 -3.8469 2.00000 172 -3.8020 2.00000 173 -3.7698 2.00000 174 -3.7613 2.00000 175 -3.6657 2.00000 176 -3.6469 2.00000 177 -3.6386 2.00000 178 -3.5854 2.00000 179 -3.5666 2.00000 180 -3.5531 2.00000 181 -3.4661 2.00000 182 -3.4197 2.00000 183 -3.4116 2.00000 184 -3.3881 2.00000 185 -3.3582 2.00000 186 -3.3325 2.00000 187 -3.3194 2.00000 188 -3.2999 2.00000 189 -3.2709 2.00000 190 -3.2543 2.00000 191 -3.2076 2.00000 192 -3.1681 2.00000 193 -3.1360 2.00000 194 -3.1021 2.00000 195 -3.0597 2.00000 196 -3.0370 2.00000 197 -3.0271 2.00000 198 -2.9787 2.00000 199 -2.9612 2.00000 200 -2.8953 2.00000 201 -2.8744 2.00000 202 -2.8234 2.00000 203 -2.7687 2.00000 204 -2.7640 2.00000 205 -2.7617 2.00000 206 -2.7279 2.00000 207 -2.7274 2.00000 208 -2.6800 2.00000 209 -2.5967 2.00000 210 -2.5447 2.00000 211 -2.4799 2.00000 212 -2.4334 2.00000 213 -2.3904 2.00000 214 -2.3868 2.00000 215 -2.3806 2.00000 216 -2.3213 2.00000 217 -2.3203 2.00000 218 -2.2578 2.00000 219 -2.2244 2.00000 220 -2.1957 2.00000 221 -2.1052 2.00000 222 -2.0972 2.00000 223 -2.0949 2.00000 224 -1.9833 2.00000 225 -1.9831 2.00000 226 -1.9706 2.00000 227 -1.9450 2.00000 228 -1.9274 2.00000 229 -1.7130 2.00000 230 -1.7065 2.00000 231 -1.6886 2.00000 232 -1.6790 2.00000 233 -1.6731 2.00000 234 -1.6203 2.00000 235 -1.5682 2.00000 236 -1.5561 2.00000 237 -1.4553 2.00000 238 -1.4541 2.00000 239 -1.4496 2.00000 240 -1.3905 2.00000 241 -1.3725 2.00000 242 -1.3308 2.00000 243 -1.3241 2.00000 244 -1.3190 2.00000 245 -1.2953 2.00000 246 -1.2899 2.00000 247 -1.2390 2.00000 248 -1.2224 2.00000 249 -1.2130 2.00000 250 -1.1943 2.00000 251 -1.1820 2.00000 252 -1.1515 2.00000 253 -1.1435 2.00000 254 -1.1327 2.00000 255 -1.0932 2.00000 256 -1.0801 2.00000 257 -1.0757 2.00000 258 -1.0720 2.00000 259 -1.0707 2.00000 260 -1.0543 2.00000 261 -1.0340 2.00000 262 -1.0322 2.00000 263 -1.0011 2.00000 264 -0.9728 2.00000 265 -0.9682 2.00000 266 -0.9661 2.00000 267 -0.9573 2.00000 268 -0.9258 2.00000 269 -0.9005 2.00000 270 -0.8895 2.00000 271 -0.8812 2.00000 272 -0.8698 2.00000 273 -0.8398 2.00000 274 -0.8181 2.00000 275 -0.7598 2.00000 276 -0.7393 2.00000 277 -0.7206 2.00000 278 -0.6970 2.00000 279 -0.5333 2.00000 280 -0.5204 2.00000 281 4.9797 0.00000 282 5.1300 0.00000 283 5.2117 0.00000 284 5.7506 0.00000 285 6.3339 0.00000 286 6.3787 0.00000 287 6.5928 0.00000 288 6.6659 0.00000 289 6.7728 0.00000 290 6.8220 0.00000 291 6.8590 0.00000 292 6.9122 0.00000 293 7.0307 0.00000 294 7.1075 0.00000 295 7.1279 0.00000 296 7.1408 0.00000 297 7.1650 0.00000 298 7.1988 0.00000 299 7.2514 0.00000 300 7.2835 0.00000 301 7.3514 0.00000 302 7.4967 0.00000 303 7.5079 0.00000 304 7.5601 0.00000 305 7.5951 0.00000 306 7.6279 0.00000 307 7.6587 0.00000 308 7.6660 0.00000 309 7.6908 0.00000 310 7.6955 0.00000 311 7.7639 0.00000 312 7.7706 0.00000 313 7.7958 0.00000 314 7.8309 0.00000 315 7.8377 0.00000 316 7.8969 0.00000 317 7.8996 0.00000 318 7.9079 0.00000 319 7.9124 0.00000 320 8.0147 0.00000 321 8.0339 0.00000 322 8.0790 0.00000 323 8.1731 0.00000 324 8.1986 0.00000 325 8.2119 0.00000 326 8.2433 0.00000 327 8.2602 0.00000 328 8.2639 0.00000 329 8.3525 0.00000 330 8.3880 0.00000 331 8.4055 0.00000 332 8.4383 0.00000 333 8.4411 0.00000 334 8.4995 0.00000 335 8.5121 0.00000 336 8.5133 0.00000 337 8.5411 0.00000 338 8.5644 0.00000 339 8.6144 0.00000 340 8.6185 0.00000 341 8.6475 0.00000 342 8.6616 0.00000 343 8.6955 0.00000 344 8.7870 0.00000 345 8.7938 0.00000 346 8.8126 0.00000 347 8.8189 0.00000 348 8.8718 0.00000 349 8.8932 0.00000 350 8.9476 0.00000 351 8.9679 0.00000 352 8.9823 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2687 2.00000 2 -28.2687 2.00000 3 -27.9261 2.00000 4 -27.9260 2.00000 5 -27.8270 2.00000 6 -27.8270 2.00000 7 -27.8210 2.00000 8 -27.8209 2.00000 9 -23.5757 2.00000 10 -23.5669 2.00000 11 -23.5115 2.00000 12 -23.5085 2.00000 13 -23.2858 2.00000 14 -23.2801 2.00000 15 -23.2246 2.00000 16 -23.2200 2.00000 17 -20.0876 2.00000 18 -20.0607 2.00000 19 -20.0228 2.00000 20 -19.9740 2.00000 21 -19.9516 2.00000 22 -19.9376 2.00000 23 -19.9267 2.00000 24 -19.9254 2.00000 25 -19.8526 2.00000 26 -19.8397 2.00000 27 -19.8385 2.00000 28 -19.8302 2.00000 29 -19.7358 2.00000 30 -19.7329 2.00000 31 -19.7157 2.00000 32 -19.7139 2.00000 33 -19.6970 2.00000 34 -19.6850 2.00000 35 -19.6810 2.00000 36 -19.6601 2.00000 37 -19.4310 2.00000 38 -19.3970 2.00000 39 -19.3873 2.00000 40 -19.3794 2.00000 41 -19.3400 2.00000 42 -19.3381 2.00000 43 -19.3225 2.00000 44 -19.3190 2.00000 45 -19.2976 2.00000 46 -19.2912 2.00000 47 -19.2440 2.00000 48 -19.2328 2.00000 49 -19.2190 2.00000 50 -19.1766 2.00000 51 -19.1303 2.00000 52 -19.1141 2.00000 53 -19.1080 2.00000 54 -19.0971 2.00000 55 -19.0505 2.00000 56 -19.0498 2.00000 57 -19.0476 2.00000 58 -19.0321 2.00000 59 -18.9957 2.00000 60 -18.9729 2.00000 61 -18.9373 2.00000 62 -18.9114 2.00000 63 -13.5449 2.00000 64 -13.5443 2.00000 65 -13.0100 2.00000 66 -13.0045 2.00000 67 -12.9497 2.00000 68 -12.9486 2.00000 69 -12.8723 2.00000 70 -12.8674 2.00000 71 -11.7717 2.00000 72 -11.7711 2.00000 73 -11.7678 2.00000 74 -11.7663 2.00000 75 -11.7441 2.00000 76 -11.7435 2.00000 77 -11.4583 2.00000 78 -11.4551 2.00000 79 -11.4297 2.00000 80 -11.4257 2.00000 81 -11.4191 2.00000 82 -11.4185 2.00000 83 -11.4005 2.00000 84 -11.3945 2.00000 85 -11.3700 2.00000 86 -11.3659 2.00000 87 -11.3411 2.00000 88 -11.3369 2.00000 89 -11.3135 2.00000 90 -11.3113 2.00000 91 -11.3113 2.00000 92 -11.3099 2.00000 93 -11.2991 2.00000 94 -11.2970 2.00000 95 -9.5710 2.00000 96 -9.3853 2.00000 97 -9.3665 2.00000 98 -9.3254 2.00000 99 -9.1943 2.00000 100 -9.1233 2.00000 101 -9.1023 2.00000 102 -8.9433 2.00000 103 -8.0742 2.00000 104 -8.0636 2.00000 105 -7.9841 2.00000 106 -7.8855 2.00000 107 -7.8761 2.00000 108 -7.8512 2.00000 109 -7.7800 2.00000 110 -7.7527 2.00000 111 -7.7330 2.00000 112 -7.7018 2.00000 113 -7.6601 2.00000 114 -7.6598 2.00000 115 -7.6429 2.00000 116 -7.6028 2.00000 117 -7.5528 2.00000 118 -7.5415 2.00000 119 -7.4915 2.00000 120 -7.4740 2.00000 121 -7.4620 2.00000 122 -7.3475 2.00000 123 -7.3385 2.00000 124 -7.2670 2.00000 125 -7.2293 2.00000 126 -7.1354 2.00000 127 -7.0511 2.00000 128 -7.0414 2.00000 129 -6.8952 2.00000 130 -6.8942 2.00000 131 -6.8509 2.00000 132 -6.8049 2.00000 133 -6.7290 2.00000 134 -6.7259 2.00000 135 -6.6983 2.00000 136 -6.6698 2.00000 137 -6.5498 2.00000 138 -6.5243 2.00000 139 -6.5114 2.00000 140 -6.4624 2.00000 141 -6.4504 2.00000 142 -6.3385 2.00000 143 -6.3301 2.00000 144 -6.2980 2.00000 145 -6.1208 2.00000 146 -6.1113 2.00000 147 -5.9226 2.00000 148 -5.8857 2.00000 149 -5.5358 2.00000 150 -5.4661 2.00000 151 -5.3406 2.00000 152 -5.3208 2.00000 153 -5.1524 2.00000 154 -5.0910 2.00000 155 -5.0424 2.00000 156 -5.0258 2.00000 157 -4.9805 2.00000 158 -4.8380 2.00000 159 -4.7278 2.00000 160 -4.6932 2.00000 161 -4.6863 2.00000 162 -4.6405 2.00000 163 -4.6222 2.00000 164 -4.5342 2.00000 165 -4.4831 2.00000 166 -4.4474 2.00000 167 -4.4140 2.00000 168 -4.3862 2.00000 169 -3.9465 2.00000 170 -3.9341 2.00000 171 -3.8845 2.00000 172 -3.7759 2.00000 173 -3.7549 2.00000 174 -3.7350 2.00000 175 -3.6414 2.00000 176 -3.6225 2.00000 177 -3.5563 2.00000 178 -3.4944 2.00000 179 -3.4927 2.00000 180 -3.4781 2.00000 181 -3.4739 2.00000 182 -3.4002 2.00000 183 -3.3808 2.00000 184 -3.3698 2.00000 185 -3.3413 2.00000 186 -3.3351 2.00000 187 -3.3020 2.00000 188 -3.2888 2.00000 189 -3.2879 2.00000 190 -3.2388 2.00000 191 -3.2308 2.00000 192 -3.2121 2.00000 193 -3.1690 2.00000 194 -3.1190 2.00000 195 -3.1068 2.00000 196 -3.0632 2.00000 197 -3.0430 2.00000 198 -3.0311 2.00000 199 -2.9780 2.00000 200 -2.9521 2.00000 201 -2.9023 2.00000 202 -2.8245 2.00000 203 -2.8177 2.00000 204 -2.8077 2.00000 205 -2.7900 2.00000 206 -2.7834 2.00000 207 -2.7219 2.00000 208 -2.7043 2.00000 209 -2.5724 2.00000 210 -2.5567 2.00000 211 -2.4590 2.00000 212 -2.4184 2.00000 213 -2.4182 2.00000 214 -2.3819 2.00000 215 -2.3679 2.00000 216 -2.3343 2.00000 217 -2.3159 2.00000 218 -2.1889 2.00000 219 -2.1721 2.00000 220 -2.1449 2.00000 221 -2.1177 2.00000 222 -2.1027 2.00000 223 -2.0551 2.00000 224 -1.9789 2.00000 225 -1.9617 2.00000 226 -1.9582 2.00000 227 -1.9574 2.00000 228 -1.9478 2.00000 229 -1.6938 2.00000 230 -1.6875 2.00000 231 -1.6787 2.00000 232 -1.6766 2.00000 233 -1.6705 2.00000 234 -1.6398 2.00000 235 -1.5855 2.00000 236 -1.5784 2.00000 237 -1.4888 2.00000 238 -1.4501 2.00000 239 -1.4393 2.00000 240 -1.3678 2.00000 241 -1.3537 2.00000 242 -1.3350 2.00000 243 -1.3237 2.00000 244 -1.3111 2.00000 245 -1.3069 2.00000 246 -1.2722 2.00000 247 -1.2397 2.00000 248 -1.2295 2.00000 249 -1.2295 2.00000 250 -1.1841 2.00000 251 -1.1579 2.00000 252 -1.1404 2.00000 253 -1.1401 2.00000 254 -1.1145 2.00000 255 -1.1096 2.00000 256 -1.0919 2.00000 257 -1.0912 2.00000 258 -1.0879 2.00000 259 -1.0787 2.00000 260 -1.0516 2.00000 261 -1.0327 2.00000 262 -1.0269 2.00000 263 -1.0100 2.00000 264 -1.0072 2.00000 265 -0.9948 2.00000 266 -0.9805 2.00000 267 -0.9486 2.00000 268 -0.9310 2.00000 269 -0.9262 2.00000 270 -0.8983 2.00000 271 -0.8896 2.00000 272 -0.8461 2.00000 273 -0.8418 2.00000 274 -0.8313 2.00000 275 -0.7718 2.00000 276 -0.7355 2.00000 277 -0.7321 2.00000 278 -0.7191 2.00000 279 -0.5320 2.00000 280 -0.5107 2.00000 281 4.9999 0.00000 282 5.2059 0.00000 283 5.9609 0.00000 284 5.9910 0.00000 285 6.0733 0.00000 286 6.2073 0.00000 287 6.3729 0.00000 288 6.5428 0.00000 289 6.5434 0.00000 290 6.5979 0.00000 291 6.8009 0.00000 292 6.8062 0.00000 293 6.8358 0.00000 294 6.9445 0.00000 295 7.0677 0.00000 296 7.0841 0.00000 297 7.1472 0.00000 298 7.1533 0.00000 299 7.1809 0.00000 300 7.3289 0.00000 301 7.3752 0.00000 302 7.4143 0.00000 303 7.4869 0.00000 304 7.5255 0.00000 305 7.5739 0.00000 306 7.5750 0.00000 307 7.6350 0.00000 308 7.6746 0.00000 309 7.7140 0.00000 310 7.7912 0.00000 311 7.8129 0.00000 312 7.8152 0.00000 313 7.8392 0.00000 314 7.8648 0.00000 315 7.8774 0.00000 316 7.9275 0.00000 317 7.9896 0.00000 318 8.0310 0.00000 319 8.0333 0.00000 320 8.0736 0.00000 321 8.1310 0.00000 322 8.1311 0.00000 323 8.1877 0.00000 324 8.1921 0.00000 325 8.2652 0.00000 326 8.2708 0.00000 327 8.3120 0.00000 328 8.3418 0.00000 329 8.3618 0.00000 330 8.3732 0.00000 331 8.3794 0.00000 332 8.4788 0.00000 333 8.5223 0.00000 334 8.5423 0.00000 335 8.5545 0.00000 336 8.5848 0.00000 337 8.5880 0.00000 338 8.6498 0.00000 339 8.6509 0.00000 340 8.6607 0.00000 341 8.6687 0.00000 342 8.7228 0.00000 343 8.7278 0.00000 344 8.7317 0.00000 345 8.8378 0.00000 346 8.8394 0.00000 347 8.8587 0.00000 348 8.8660 0.00000 349 8.9085 0.00000 350 8.9234 0.00000 351 8.9800 0.00000 352 8.9998 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2687 2.00000 2 -28.2687 2.00000 3 -27.9261 2.00000 4 -27.9261 2.00000 5 -27.8270 2.00000 6 -27.8270 2.00000 7 -27.8210 2.00000 8 -27.8210 2.00000 9 -23.5750 2.00000 10 -23.5676 2.00000 11 -23.5123 2.00000 12 -23.5077 2.00000 13 -23.2862 2.00000 14 -23.2796 2.00000 15 -23.2241 2.00000 16 -23.2205 2.00000 17 -20.0872 2.00000 18 -20.0607 2.00000 19 -20.0236 2.00000 20 -19.9742 2.00000 21 -19.9483 2.00000 22 -19.9360 2.00000 23 -19.9288 2.00000 24 -19.9280 2.00000 25 -19.8464 2.00000 26 -19.8443 2.00000 27 -19.8372 2.00000 28 -19.8333 2.00000 29 -19.7347 2.00000 30 -19.7345 2.00000 31 -19.7187 2.00000 32 -19.7108 2.00000 33 -19.6945 2.00000 34 -19.6856 2.00000 35 -19.6831 2.00000 36 -19.6590 2.00000 37 -19.4289 2.00000 38 -19.3971 2.00000 39 -19.3897 2.00000 40 -19.3800 2.00000 41 -19.3440 2.00000 42 -19.3339 2.00000 43 -19.3210 2.00000 44 -19.3209 2.00000 45 -19.2974 2.00000 46 -19.2905 2.00000 47 -19.2498 2.00000 48 -19.2287 2.00000 49 -19.2111 2.00000 50 -19.1827 2.00000 51 -19.1306 2.00000 52 -19.1136 2.00000 53 -19.1087 2.00000 54 -19.0965 2.00000 55 -19.0515 2.00000 56 -19.0490 2.00000 57 -19.0480 2.00000 58 -19.0313 2.00000 59 -18.9958 2.00000 60 -18.9728 2.00000 61 -18.9372 2.00000 62 -18.9116 2.00000 63 -13.5447 2.00000 64 -13.5445 2.00000 65 -13.0075 2.00000 66 -13.0072 2.00000 67 -12.9493 2.00000 68 -12.9489 2.00000 69 -12.8698 2.00000 70 -12.8697 2.00000 71 -11.7717 2.00000 72 -11.7713 2.00000 73 -11.7673 2.00000 74 -11.7667 2.00000 75 -11.7439 2.00000 76 -11.7437 2.00000 77 -11.4569 2.00000 78 -11.4568 2.00000 79 -11.4289 2.00000 80 -11.4286 2.00000 81 -11.4176 2.00000 82 -11.4172 2.00000 83 -11.3981 2.00000 84 -11.3980 2.00000 85 -11.3678 2.00000 86 -11.3678 2.00000 87 -11.3389 2.00000 88 -11.3389 2.00000 89 -11.3126 2.00000 90 -11.3123 2.00000 91 -11.3108 2.00000 92 -11.3106 2.00000 93 -11.2980 2.00000 94 -11.2979 2.00000 95 -9.5710 2.00000 96 -9.3846 2.00000 97 -9.3656 2.00000 98 -9.3185 2.00000 99 -9.1958 2.00000 100 -9.1321 2.00000 101 -9.1052 2.00000 102 -8.9381 2.00000 103 -8.0744 2.00000 104 -8.0617 2.00000 105 -7.9871 2.00000 106 -7.8918 2.00000 107 -7.8784 2.00000 108 -7.8171 2.00000 109 -7.7842 2.00000 110 -7.7687 2.00000 111 -7.7509 2.00000 112 -7.7291 2.00000 113 -7.6699 2.00000 114 -7.6296 2.00000 115 -7.6129 2.00000 116 -7.5879 2.00000 117 -7.5705 2.00000 118 -7.5371 2.00000 119 -7.4984 2.00000 120 -7.4745 2.00000 121 -7.4475 2.00000 122 -7.3584 2.00000 123 -7.3401 2.00000 124 -7.2699 2.00000 125 -7.2364 2.00000 126 -7.1286 2.00000 127 -7.0545 2.00000 128 -7.0384 2.00000 129 -6.9089 2.00000 130 -6.8811 2.00000 131 -6.8480 2.00000 132 -6.8114 2.00000 133 -6.7325 2.00000 134 -6.7122 2.00000 135 -6.7020 2.00000 136 -6.6959 2.00000 137 -6.5378 2.00000 138 -6.5169 2.00000 139 -6.4863 2.00000 140 -6.4824 2.00000 141 -6.4471 2.00000 142 -6.3389 2.00000 143 -6.3193 2.00000 144 -6.3153 2.00000 145 -6.1222 2.00000 146 -6.1086 2.00000 147 -5.9135 2.00000 148 -5.8955 2.00000 149 -5.5120 2.00000 150 -5.4767 2.00000 151 -5.3449 2.00000 152 -5.3381 2.00000 153 -5.1207 2.00000 154 -5.1139 2.00000 155 -5.0625 2.00000 156 -5.0267 2.00000 157 -4.9117 2.00000 158 -4.8986 2.00000 159 -4.7007 2.00000 160 -4.6917 2.00000 161 -4.6772 2.00000 162 -4.6564 2.00000 163 -4.5888 2.00000 164 -4.5821 2.00000 165 -4.4826 2.00000 166 -4.4528 2.00000 167 -4.4186 2.00000 168 -4.3826 2.00000 169 -3.9503 2.00000 170 -3.9430 2.00000 171 -3.8715 2.00000 172 -3.7590 2.00000 173 -3.7558 2.00000 174 -3.7422 2.00000 175 -3.6478 2.00000 176 -3.6123 2.00000 177 -3.5429 2.00000 178 -3.5089 2.00000 179 -3.4942 2.00000 180 -3.4920 2.00000 181 -3.4802 2.00000 182 -3.3882 2.00000 183 -3.3798 2.00000 184 -3.3763 2.00000 185 -3.3490 2.00000 186 -3.3190 2.00000 187 -3.3170 2.00000 188 -3.2867 2.00000 189 -3.2643 2.00000 190 -3.2414 2.00000 191 -3.2270 2.00000 192 -3.2053 2.00000 193 -3.1772 2.00000 194 -3.0997 2.00000 195 -3.0976 2.00000 196 -3.0844 2.00000 197 -3.0307 2.00000 198 -3.0164 2.00000 199 -2.9609 2.00000 200 -2.9554 2.00000 201 -2.8990 2.00000 202 -2.8895 2.00000 203 -2.8253 2.00000 204 -2.8057 2.00000 205 -2.7872 2.00000 206 -2.7627 2.00000 207 -2.7276 2.00000 208 -2.7153 2.00000 209 -2.5664 2.00000 210 -2.5377 2.00000 211 -2.4532 2.00000 212 -2.4338 2.00000 213 -2.3940 2.00000 214 -2.3886 2.00000 215 -2.3743 2.00000 216 -2.3285 2.00000 217 -2.3211 2.00000 218 -2.2019 2.00000 219 -2.1931 2.00000 220 -2.1217 2.00000 221 -2.1138 2.00000 222 -2.1010 2.00000 223 -2.0616 2.00000 224 -1.9786 2.00000 225 -1.9745 2.00000 226 -1.9666 2.00000 227 -1.9637 2.00000 228 -1.9404 2.00000 229 -1.6994 2.00000 230 -1.6845 2.00000 231 -1.6786 2.00000 232 -1.6707 2.00000 233 -1.6576 2.00000 234 -1.6392 2.00000 235 -1.5916 2.00000 236 -1.5648 2.00000 237 -1.4989 2.00000 238 -1.4453 2.00000 239 -1.4404 2.00000 240 -1.3726 2.00000 241 -1.3563 2.00000 242 -1.3323 2.00000 243 -1.3213 2.00000 244 -1.3113 2.00000 245 -1.3056 2.00000 246 -1.2760 2.00000 247 -1.2674 2.00000 248 -1.2292 2.00000 249 -1.1963 2.00000 250 -1.1775 2.00000 251 -1.1730 2.00000 252 -1.1611 2.00000 253 -1.1450 2.00000 254 -1.1368 2.00000 255 -1.1255 2.00000 256 -1.0902 2.00000 257 -1.0863 2.00000 258 -1.0553 2.00000 259 -1.0503 2.00000 260 -1.0439 2.00000 261 -1.0206 2.00000 262 -1.0020 2.00000 263 -0.9969 2.00000 264 -0.9909 2.00000 265 -0.9899 2.00000 266 -0.9835 2.00000 267 -0.9813 2.00000 268 -0.9589 2.00000 269 -0.9129 2.00000 270 -0.9061 2.00000 271 -0.8815 2.00000 272 -0.8762 2.00000 273 -0.8357 2.00000 274 -0.8344 2.00000 275 -0.8000 2.00000 276 -0.7384 2.00000 277 -0.7256 2.00000 278 -0.6864 2.00000 279 -0.5332 2.00000 280 -0.5245 2.00000 281 5.1742 0.00000 282 5.4644 0.00000 283 5.5312 0.00000 284 5.6107 0.00000 285 6.1378 0.00000 286 6.1919 0.00000 287 6.3732 0.00000 288 6.5370 0.00000 289 6.5472 0.00000 290 6.6541 0.00000 291 6.8389 0.00000 292 6.8514 0.00000 293 6.9739 0.00000 294 7.0859 0.00000 295 7.1061 0.00000 296 7.1103 0.00000 297 7.1452 0.00000 298 7.2452 0.00000 299 7.2782 0.00000 300 7.2966 0.00000 301 7.3796 0.00000 302 7.4107 0.00000 303 7.4217 0.00000 304 7.5597 0.00000 305 7.5845 0.00000 306 7.5895 0.00000 307 7.6605 0.00000 308 7.6635 0.00000 309 7.6765 0.00000 310 7.7078 0.00000 311 7.7665 0.00000 312 7.8252 0.00000 313 7.8314 0.00000 314 7.8560 0.00000 315 7.9056 0.00000 316 7.9431 0.00000 317 7.9550 0.00000 318 7.9652 0.00000 319 8.0221 0.00000 320 8.0580 0.00000 321 8.0992 0.00000 322 8.1649 0.00000 323 8.1981 0.00000 324 8.2030 0.00000 325 8.2271 0.00000 326 8.2659 0.00000 327 8.2754 0.00000 328 8.2952 0.00000 329 8.3462 0.00000 330 8.3655 0.00000 331 8.3993 0.00000 332 8.4070 0.00000 333 8.4214 0.00000 334 8.5066 0.00000 335 8.5314 0.00000 336 8.5675 0.00000 337 8.5852 0.00000 338 8.6121 0.00000 339 8.6264 0.00000 340 8.6825 0.00000 341 8.6960 0.00000 342 8.7468 0.00000 343 8.7912 0.00000 344 8.8270 0.00000 345 8.8411 0.00000 346 8.8635 0.00000 347 8.8977 0.00000 348 8.9168 0.00000 349 8.9375 0.00000 350 8.9740 0.00000 351 8.9801 0.00000 352 9.0130 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2687 2.00000 2 -28.2687 2.00000 3 -27.9261 2.00000 4 -27.9261 2.00000 5 -27.8270 2.00000 6 -27.8270 2.00000 7 -27.8210 2.00000 8 -27.8209 2.00000 9 -23.5742 2.00000 10 -23.5684 2.00000 11 -23.5131 2.00000 12 -23.5069 2.00000 13 -23.2866 2.00000 14 -23.2792 2.00000 15 -23.2237 2.00000 16 -23.2209 2.00000 17 -20.0873 2.00000 18 -20.0609 2.00000 19 -20.0236 2.00000 20 -19.9715 2.00000 21 -19.9451 2.00000 22 -19.9374 2.00000 23 -19.9348 2.00000 24 -19.9269 2.00000 25 -19.8464 2.00000 26 -19.8424 2.00000 27 -19.8366 2.00000 28 -19.8349 2.00000 29 -19.7362 2.00000 30 -19.7335 2.00000 31 -19.7203 2.00000 32 -19.7085 2.00000 33 -19.6932 2.00000 34 -19.6879 2.00000 35 -19.6839 2.00000 36 -19.6577 2.00000 37 -19.4267 2.00000 38 -19.3973 2.00000 39 -19.3915 2.00000 40 -19.3807 2.00000 41 -19.3486 2.00000 42 -19.3297 2.00000 43 -19.3231 2.00000 44 -19.3190 2.00000 45 -19.2973 2.00000 46 -19.2900 2.00000 47 -19.2551 2.00000 48 -19.2208 2.00000 49 -19.2086 2.00000 50 -19.1860 2.00000 51 -19.1317 2.00000 52 -19.1139 2.00000 53 -19.1092 2.00000 54 -19.0962 2.00000 55 -19.0524 2.00000 56 -19.0488 2.00000 57 -19.0480 2.00000 58 -19.0306 2.00000 59 -18.9958 2.00000 60 -18.9727 2.00000 61 -18.9372 2.00000 62 -18.9119 2.00000 63 -13.5450 2.00000 64 -13.5441 2.00000 65 -13.0097 2.00000 66 -13.0049 2.00000 67 -12.9501 2.00000 68 -12.9480 2.00000 69 -12.8723 2.00000 70 -12.8672 2.00000 71 -11.7716 2.00000 72 -11.7714 2.00000 73 -11.7684 2.00000 74 -11.7657 2.00000 75 -11.7440 2.00000 76 -11.7437 2.00000 77 -11.4583 2.00000 78 -11.4552 2.00000 79 -11.4293 2.00000 80 -11.4264 2.00000 81 -11.4197 2.00000 82 -11.4180 2.00000 83 -11.4012 2.00000 84 -11.3939 2.00000 85 -11.3696 2.00000 86 -11.3667 2.00000 87 -11.3414 2.00000 88 -11.3365 2.00000 89 -11.3137 2.00000 90 -11.3119 2.00000 91 -11.3109 2.00000 92 -11.3097 2.00000 93 -11.2991 2.00000 94 -11.2969 2.00000 95 -9.5707 2.00000 96 -9.3839 2.00000 97 -9.3654 2.00000 98 -9.3099 2.00000 99 -9.2002 2.00000 100 -9.1356 2.00000 101 -9.1117 2.00000 102 -8.9333 2.00000 103 -8.0755 2.00000 104 -8.0605 2.00000 105 -7.9903 2.00000 106 -7.9001 2.00000 107 -7.8662 2.00000 108 -7.8009 2.00000 109 -7.7993 2.00000 110 -7.7870 2.00000 111 -7.7473 2.00000 112 -7.6999 2.00000 113 -7.6733 2.00000 114 -7.6573 2.00000 115 -7.6193 2.00000 116 -7.5929 2.00000 117 -7.5311 2.00000 118 -7.5251 2.00000 119 -7.5023 2.00000 120 -7.4730 2.00000 121 -7.4532 2.00000 122 -7.3805 2.00000 123 -7.3374 2.00000 124 -7.2829 2.00000 125 -7.2266 2.00000 126 -7.1213 2.00000 127 -7.0521 2.00000 128 -7.0264 2.00000 129 -6.9083 2.00000 130 -6.9041 2.00000 131 -6.8432 2.00000 132 -6.7768 2.00000 133 -6.7673 2.00000 134 -6.7613 2.00000 135 -6.6975 2.00000 136 -6.6641 2.00000 137 -6.5186 2.00000 138 -6.5103 2.00000 139 -6.4923 2.00000 140 -6.4839 2.00000 141 -6.4465 2.00000 142 -6.3401 2.00000 143 -6.3381 2.00000 144 -6.2988 2.00000 145 -6.1349 2.00000 146 -6.0930 2.00000 147 -5.9072 2.00000 148 -5.9067 2.00000 149 -5.5284 2.00000 150 -5.4204 2.00000 151 -5.3808 2.00000 152 -5.3352 2.00000 153 -5.1353 2.00000 154 -5.1049 2.00000 155 -5.0683 2.00000 156 -5.0191 2.00000 157 -4.9713 2.00000 158 -4.8333 2.00000 159 -4.6996 2.00000 160 -4.6869 2.00000 161 -4.6745 2.00000 162 -4.6646 2.00000 163 -4.6225 2.00000 164 -4.5650 2.00000 165 -4.4760 2.00000 166 -4.4602 2.00000 167 -4.4170 2.00000 168 -4.3873 2.00000 169 -3.9507 2.00000 170 -3.9352 2.00000 171 -3.8878 2.00000 172 -3.7783 2.00000 173 -3.7492 2.00000 174 -3.7144 2.00000 175 -3.6345 2.00000 176 -3.5982 2.00000 177 -3.5307 2.00000 178 -3.5246 2.00000 179 -3.5094 2.00000 180 -3.5040 2.00000 181 -3.4538 2.00000 182 -3.4225 2.00000 183 -3.3957 2.00000 184 -3.3572 2.00000 185 -3.3157 2.00000 186 -3.3131 2.00000 187 -3.3128 2.00000 188 -3.2817 2.00000 189 -3.2656 2.00000 190 -3.2436 2.00000 191 -3.2403 2.00000 192 -3.2012 2.00000 193 -3.1776 2.00000 194 -3.1144 2.00000 195 -3.1136 2.00000 196 -3.0972 2.00000 197 -3.0292 2.00000 198 -2.9946 2.00000 199 -2.9749 2.00000 200 -2.9419 2.00000 201 -2.8877 2.00000 202 -2.8832 2.00000 203 -2.8384 2.00000 204 -2.8129 2.00000 205 -2.7843 2.00000 206 -2.7418 2.00000 207 -2.7239 2.00000 208 -2.7101 2.00000 209 -2.6015 2.00000 210 -2.5198 2.00000 211 -2.4551 2.00000 212 -2.4230 2.00000 213 -2.4127 2.00000 214 -2.3839 2.00000 215 -2.3513 2.00000 216 -2.3435 2.00000 217 -2.3215 2.00000 218 -2.2083 2.00000 219 -2.1686 2.00000 220 -2.1352 2.00000 221 -2.1171 2.00000 222 -2.1142 2.00000 223 -2.0635 2.00000 224 -2.0008 2.00000 225 -1.9657 2.00000 226 -1.9605 2.00000 227 -1.9570 2.00000 228 -1.9549 2.00000 229 -1.6957 2.00000 230 -1.6880 2.00000 231 -1.6773 2.00000 232 -1.6686 2.00000 233 -1.6459 2.00000 234 -1.6393 2.00000 235 -1.5829 2.00000 236 -1.5643 2.00000 237 -1.4863 2.00000 238 -1.4501 2.00000 239 -1.4365 2.00000 240 -1.4052 2.00000 241 -1.3570 2.00000 242 -1.3395 2.00000 243 -1.3379 2.00000 244 -1.3279 2.00000 245 -1.3076 2.00000 246 -1.3017 2.00000 247 -1.2350 2.00000 248 -1.2306 2.00000 249 -1.1860 2.00000 250 -1.1759 2.00000 251 -1.1602 2.00000 252 -1.1587 2.00000 253 -1.1308 2.00000 254 -1.1166 2.00000 255 -1.1003 2.00000 256 -1.0779 2.00000 257 -1.0763 2.00000 258 -1.0745 2.00000 259 -1.0700 2.00000 260 -1.0510 2.00000 261 -1.0412 2.00000 262 -1.0219 2.00000 263 -1.0134 2.00000 264 -0.9885 2.00000 265 -0.9814 2.00000 266 -0.9722 2.00000 267 -0.9544 2.00000 268 -0.9430 2.00000 269 -0.9172 2.00000 270 -0.9084 2.00000 271 -0.8821 2.00000 272 -0.8803 2.00000 273 -0.8357 2.00000 274 -0.8356 2.00000 275 -0.8155 2.00000 276 -0.7481 2.00000 277 -0.7188 2.00000 278 -0.6908 2.00000 279 -0.5253 2.00000 280 -0.5233 2.00000 281 5.2671 0.00000 282 5.4716 0.00000 283 5.6924 0.00000 284 5.7294 0.00000 285 5.8044 0.00000 286 5.9296 0.00000 287 6.1508 0.00000 288 6.4269 0.00000 289 6.7473 0.00000 290 6.7685 0.00000 291 6.8968 0.00000 292 7.0065 0.00000 293 7.0277 0.00000 294 7.1017 0.00000 295 7.1247 0.00000 296 7.1353 0.00000 297 7.1639 0.00000 298 7.2167 0.00000 299 7.2545 0.00000 300 7.3523 0.00000 301 7.3825 0.00000 302 7.4882 0.00000 303 7.5241 0.00000 304 7.5382 0.00000 305 7.5564 0.00000 306 7.6174 0.00000 307 7.6441 0.00000 308 7.6649 0.00000 309 7.6786 0.00000 310 7.7739 0.00000 311 7.7882 0.00000 312 7.7998 0.00000 313 7.8031 0.00000 314 7.8732 0.00000 315 7.8874 0.00000 316 7.9144 0.00000 317 7.9672 0.00000 318 7.9975 0.00000 319 8.0101 0.00000 320 8.0292 0.00000 321 8.0555 0.00000 322 8.1000 0.00000 323 8.1257 0.00000 324 8.1649 0.00000 325 8.2121 0.00000 326 8.2184 0.00000 327 8.2367 0.00000 328 8.2957 0.00000 329 8.3384 0.00000 330 8.3673 0.00000 331 8.4020 0.00000 332 8.4256 0.00000 333 8.4642 0.00000 334 8.5099 0.00000 335 8.5274 0.00000 336 8.5476 0.00000 337 8.5919 0.00000 338 8.5969 0.00000 339 8.6415 0.00000 340 8.6466 0.00000 341 8.6918 0.00000 342 8.6918 0.00000 343 8.7277 0.00000 344 8.8185 0.00000 345 8.8235 0.00000 346 8.9107 0.00000 347 8.9288 0.00000 348 8.9413 0.00000 349 8.9881 0.00000 350 8.9919 0.00000 351 9.0344 0.00000 352 9.0413 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.118 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.553 -0.000 -0.000 -0.000 -0.001 -0.000 -16.803 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.802 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.024 0.000 0.010 0.024 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.064 0.015 0.000 -0.056 -0.002 0.000 0.000 -0.000 -0.002 0.001 0.000 0.000 3.201 0.000 0.000 -1.199 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.010 0.064 0.000 3.047 -0.039 0.000 -1.074 0.040 0.000 0.000 0.028 -0.013 -0.005 -0.024 0.015 0.000 -0.039 3.195 0.000 0.040 -1.204 0.000 0.000 -0.017 -0.011 -0.007 0.000 0.000 -1.199 0.000 0.000 1.209 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.010 -0.056 0.000 -1.074 0.040 0.000 1.112 -0.041 0.000 0.000 -0.023 0.013 0.004 0.024 -0.002 0.000 0.040 -1.204 0.000 -0.041 1.225 0.000 0.000 0.013 0.010 0.008 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.028 -0.017 0.000 -0.023 0.013 0.000 0.000 0.006 0.001 -0.002 -0.000 -0.002 0.000 -0.013 -0.011 0.000 0.013 0.010 0.000 0.000 0.001 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.007 0.000 0.004 0.008 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908111 Edisp (eV): -12.29663 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.96018 1126.96018 1126.96018 Ewald -5166.00615 -8218.37953 -7113.48317 0.00001 -0.00013 385.61269 Hartree 6039.41922 3994.48232 4422.84683 0.00000 0.00000 271.48999 E(xc) -2508.52596 -2513.34670 -2509.44303 0.00003 0.00000 1.12128 Local -9129.13981 -4253.47413 -5561.77246 0.00025 0.00002 -641.32606 n-local -683.51722 -693.26646 -682.74716 0.00281 -0.00295 -2.38297 augment 156.93589 170.76064 155.39580 -0.00034 -0.00002 -0.26080 Kinetic 10178.09428 10401.01909 10176.09465 0.06572 -0.00035 -14.65523 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98168 -14.97263 -13.74200 0.00000 -0.00000 0.45851 ------------------------------------------------------------------------------------- Total 0.23874 -0.21723 0.10964 0.00000 0.00000 0.05741 in kB 0.24965 -0.22715 0.11465 0.00000 0.00000 0.06003 external pressure = 0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.20 direct lattice vectors reciprocal lattice vectors 19.927181961 0.000000000 -0.247166140 0.050243672 -0.062366149 0.004914929 9.963590981 8.017169717 -0.123583070 0.000000000 0.124732298 0.000000000 -0.939318169 0.000000000 9.602335519 0.001293283 0.000000000 0.104267842 length of vectors 19.928714761 12.789191854 9.648169052 0.080237894 0.124732298 0.104275862 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.188E-05 0.546E+02 0.125E+03 -.101E-04 -.549E+02 0.544E+00 0.000E+00 0.303E+00 -.389E-02 0.738E-07 -.853E-03 0.126E+03 -.188E-05 -.546E+02 -.125E+03 0.101E-04 0.549E+02 -.544E+00 0.000E+00 -.303E+00 0.389E-02 -.738E-07 0.853E-03 -.143E+03 -.321E-05 0.647E+02 0.142E+03 0.194E-04 -.648E+02 0.510E+00 0.000E+00 0.111E+00 0.690E-03 -.658E-07 0.399E-03 0.143E+03 0.321E-05 -.647E+02 -.142E+03 -.194E-04 0.648E+02 -.510E+00 0.000E+00 -.111E+00 -.690E-03 0.658E-07 -.399E-03 -.349E+02 -.731E+02 -.642E+02 0.343E+02 0.726E+02 0.647E+02 0.514E+00 0.518E+00 -.372E+00 -.153E-02 0.718E-03 -.734E-03 0.349E+02 -.731E+02 0.642E+02 -.343E+02 0.726E+02 -.647E+02 -.514E+00 0.518E+00 0.372E+00 0.153E-02 0.718E-03 0.735E-03 0.349E+02 0.731E+02 0.642E+02 -.343E+02 -.726E+02 -.647E+02 -.514E+00 -.518E+00 0.372E+00 0.153E-02 -.718E-03 0.734E-03 -.349E+02 0.731E+02 -.642E+02 0.343E+02 -.726E+02 0.647E+02 0.514E+00 -.518E+00 -.372E+00 -.153E-02 -.718E-03 -.735E-03 -.774E-12 0.104E-13 -.224E-11 0.360E-12 0.621E-14 0.318E-12 -.310E-24 0.000E+00 0.000E+00 -.118E-11 -.519E-12 -.122E-11 0.251E-13 0.657E-14 0.995E-14 0.172E-14 0.721E-14 -.432E-13 0.827E-24 0.000E+00 -.165E-23 0.172E-11 0.510E-12 0.536E-12 -.436E-14 -.106E-13 -.627E-14 -.727E-13 0.832E-13 0.108E-12 -.879E-24 0.000E+00 0.000E+00 -.785E-12 -.921E-12 -.192E-11 0.914E-12 0.316E-11 0.227E-11 -.338E-13 -.964E-13 0.108E-12 -.414E-24 0.000E+00 0.827E-24 0.860E-12 0.563E-12 -.111E-11 -.274E+00 0.933E-01 0.835E+00 0.279E+00 0.727E-01 -.114E+01 0.145E-02 -.156E+00 0.303E+00 -.135E-03 0.510E-03 0.408E-03 0.274E+00 0.933E-01 -.835E+00 -.279E+00 0.727E-01 0.114E+01 -.145E-02 -.156E+00 -.303E+00 0.135E-03 0.510E-03 -.408E-03 0.274E+00 -.933E-01 -.835E+00 -.279E+00 -.727E-01 0.114E+01 -.145E-02 0.156E+00 -.303E+00 0.135E-03 -.510E-03 -.408E-03 -.274E+00 -.933E-01 0.835E+00 0.279E+00 -.727E-01 -.114E+01 0.145E-02 0.156E+00 0.303E+00 -.135E-03 -.510E-03 0.408E-03 -.525E+02 0.555E+01 -.693E+01 0.516E+02 -.753E+01 0.739E+01 0.944E+00 0.197E+01 -.465E+00 -.295E-02 0.653E-03 -.236E-03 0.525E+02 0.555E+01 0.693E+01 -.516E+02 -.753E+01 -.739E+01 -.944E+00 0.197E+01 0.465E+00 0.295E-02 0.653E-03 0.236E-03 0.525E+02 -.555E+01 0.693E+01 -.516E+02 0.753E+01 -.739E+01 -.944E+00 -.197E+01 0.465E+00 0.295E-02 -.653E-03 0.236E-03 -.525E+02 -.555E+01 -.693E+01 0.516E+02 0.753E+01 0.739E+01 0.944E+00 -.197E+01 -.465E+00 -.295E-02 -.653E-03 -.236E-03 0.542E+02 -.664E+01 0.109E+02 -.568E+02 0.829E+01 -.110E+02 0.258E+01 -.164E+01 0.747E-01 0.160E-02 -.111E-02 0.145E-02 -.542E+02 -.664E+01 -.109E+02 0.568E+02 0.829E+01 0.110E+02 -.258E+01 -.164E+01 -.747E-01 -.160E-02 -.111E-02 -.145E-02 -.542E+02 0.664E+01 -.109E+02 0.568E+02 -.829E+01 0.110E+02 -.258E+01 0.164E+01 -.747E-01 -.160E-02 0.111E-02 -.145E-02 0.542E+02 0.664E+01 0.109E+02 -.568E+02 -.829E+01 -.110E+02 0.258E+01 0.164E+01 0.747E-01 0.160E-02 0.111E-02 0.145E-02 0.710E+01 -.447E-06 -.537E+02 -.745E+01 0.107E-04 0.539E+02 0.344E+00 0.000E+00 -.241E+00 0.884E-03 -.814E-07 0.261E-03 -.710E+01 0.447E-06 0.537E+02 0.745E+01 -.107E-04 -.539E+02 -.344E+00 0.000E+00 0.241E+00 -.884E-03 0.814E-07 -.261E-03 0.356E+02 -.543E-06 0.708E+02 -.361E+02 0.744E-05 -.712E+02 0.570E+00 0.000E+00 0.456E+00 0.148E-02 -.513E-07 0.213E-02 -.356E+02 0.543E-06 -.708E+02 0.361E+02 -.744E-05 0.712E+02 -.570E+00 0.000E+00 -.456E+00 -.148E-02 0.513E-07 -.213E-02 0.209E+02 -.817E+02 0.319E+02 -.211E+02 0.819E+02 -.324E+02 0.250E+00 -.135E+00 0.404E+00 -.210E-02 0.658E-03 0.316E-03 -.209E+02 -.817E+02 -.319E+02 0.211E+02 0.819E+02 0.324E+02 -.250E+00 -.135E+00 -.404E+00 0.210E-02 0.658E-03 -.316E-03 -.209E+02 0.817E+02 -.319E+02 0.211E+02 -.819E+02 0.324E+02 -.250E+00 0.135E+00 -.404E+00 0.210E-02 -.658E-03 -.316E-03 0.209E+02 0.817E+02 0.319E+02 -.211E+02 -.819E+02 -.324E+02 0.250E+00 0.135E+00 0.404E+00 -.210E-02 -.658E-03 0.316E-03 0.215E+02 -.230E+03 0.101E+03 -.312E+02 0.265E+03 -.122E+03 0.985E+01 -.353E+02 0.203E+02 0.101E-02 -.123E-02 0.106E-02 -.215E+02 -.230E+03 -.101E+03 0.312E+02 0.265E+03 0.122E+03 -.985E+01 -.353E+02 -.203E+02 -.101E-02 -.123E-02 -.106E-02 -.215E+02 0.230E+03 -.101E+03 0.312E+02 -.265E+03 0.122E+03 -.985E+01 0.353E+02 -.203E+02 -.101E-02 0.123E-02 -.106E-02 0.215E+02 0.230E+03 0.101E+03 -.312E+02 -.265E+03 -.122E+03 0.985E+01 0.353E+02 0.203E+02 0.101E-02 0.123E-02 0.106E-02 0.115E+02 0.235E+03 0.111E+03 -.200E+02 -.271E+03 -.134E+03 0.848E+01 0.361E+02 0.223E+02 -.186E-02 -.939E-03 -.239E-03 -.115E+02 0.235E+03 -.111E+03 0.200E+02 -.271E+03 0.134E+03 -.848E+01 0.361E+02 -.223E+02 0.186E-02 -.939E-03 0.239E-03 -.115E+02 -.235E+03 -.111E+03 0.200E+02 0.271E+03 0.134E+03 -.848E+01 -.361E+02 -.223E+02 0.186E-02 0.939E-03 0.239E-03 0.115E+02 -.235E+03 0.111E+03 -.200E+02 0.271E+03 -.134E+03 0.848E+01 -.361E+02 0.223E+02 -.186E-02 0.939E-03 -.239E-03 0.370E+02 0.176E+02 -.234E+03 -.513E+02 -.198E+02 0.274E+03 0.144E+02 0.220E+01 -.409E+02 -.120E-02 0.639E-03 0.653E-03 -.370E+02 0.176E+02 0.234E+03 0.513E+02 -.198E+02 -.274E+03 -.144E+02 0.220E+01 0.409E+02 0.120E-02 0.639E-03 -.653E-03 -.370E+02 -.176E+02 0.234E+03 0.513E+02 0.198E+02 -.274E+03 -.144E+02 -.220E+01 0.409E+02 0.120E-02 -.639E-03 -.653E-03 0.370E+02 -.176E+02 -.234E+03 -.513E+02 0.198E+02 0.274E+03 0.144E+02 -.220E+01 -.409E+02 -.120E-02 -.639E-03 0.653E-03 -.115E+02 -.203E+03 0.980E+02 0.317E+01 0.237E+03 -.114E+03 0.837E+01 -.341E+02 0.163E+02 -.249E-02 0.424E-02 -.889E-03 0.115E+02 -.203E+03 -.980E+02 -.317E+01 0.237E+03 0.114E+03 -.837E+01 -.341E+02 -.163E+02 0.249E-02 0.424E-02 0.889E-03 0.115E+02 0.203E+03 -.980E+02 -.317E+01 -.237E+03 0.114E+03 -.837E+01 0.341E+02 -.163E+02 0.249E-02 -.424E-02 0.889E-03 -.115E+02 0.203E+03 0.980E+02 0.317E+01 -.237E+03 -.114E+03 0.837E+01 0.341E+02 0.163E+02 -.249E-02 -.424E-02 -.889E-03 0.464E+01 0.193E+03 0.103E+03 -.149E+02 -.225E+03 -.119E+03 0.104E+02 0.319E+02 0.157E+02 0.999E-03 0.174E-02 0.460E-03 -.464E+01 0.193E+03 -.103E+03 0.149E+02 -.225E+03 0.119E+03 -.104E+02 0.319E+02 -.157E+02 -.999E-03 0.174E-02 -.460E-03 -.464E+01 -.193E+03 -.103E+03 0.149E+02 0.225E+03 0.119E+03 -.104E+02 -.319E+02 -.157E+02 -.999E-03 -.174E-02 -.460E-03 0.464E+01 -.193E+03 0.103E+03 -.149E+02 0.225E+03 -.119E+03 0.104E+02 -.319E+02 0.157E+02 0.999E-03 -.174E-02 0.460E-03 0.231E+02 -.180E+02 -.224E+03 -.357E+02 0.199E+02 0.263E+03 0.127E+02 -.194E+01 -.389E+02 0.651E-03 0.927E-03 -.309E-02 -.231E+02 -.180E+02 0.224E+03 0.357E+02 0.199E+02 -.263E+03 -.127E+02 -.194E+01 0.389E+02 -.651E-03 0.927E-03 0.309E-02 -.231E+02 0.180E+02 0.224E+03 0.357E+02 -.199E+02 -.263E+03 -.127E+02 0.194E+01 0.389E+02 -.651E-03 -.927E-03 0.309E-02 0.231E+02 0.180E+02 -.224E+03 -.357E+02 -.199E+02 0.263E+03 0.127E+02 0.194E+01 -.389E+02 0.651E-03 -.927E-03 -.309E-02 -.246E+03 -.464E+02 -.146E+02 0.286E+03 0.528E+02 0.189E+02 -.403E+02 -.635E+01 -.427E+01 -.702E-03 0.312E-03 0.510E-03 0.246E+03 -.464E+02 0.146E+02 -.286E+03 0.528E+02 -.189E+02 0.403E+02 -.635E+01 0.427E+01 0.702E-03 0.312E-03 -.510E-03 0.246E+03 0.464E+02 0.146E+02 -.286E+03 -.528E+02 -.189E+02 0.403E+02 0.635E+01 0.427E+01 0.702E-03 -.312E-03 -.510E-03 -.246E+03 0.464E+02 -.146E+02 0.286E+03 -.528E+02 0.189E+02 -.403E+02 0.635E+01 -.427E+01 -.702E-03 -.312E-03 0.510E-03 -.281E+03 0.175E+02 -.146E+01 0.328E+03 -.195E+02 0.250E+01 -.470E+02 0.200E+01 -.107E+01 -.385E-02 0.403E-03 -.659E-03 0.281E+03 0.175E+02 0.146E+01 -.328E+03 -.195E+02 -.250E+01 0.470E+02 0.200E+01 0.107E+01 0.385E-02 0.403E-03 0.659E-03 0.281E+03 -.175E+02 0.146E+01 -.328E+03 0.195E+02 -.250E+01 0.470E+02 -.200E+01 0.107E+01 0.385E-02 -.403E-03 0.659E-03 -.281E+03 -.175E+02 -.146E+01 0.328E+03 0.195E+02 0.250E+01 -.470E+02 -.200E+01 -.107E+01 -.385E-02 -.403E-03 -.659E-03 -.124E+02 0.661E-05 -.124E+03 -.313E+01 0.223E-05 0.920E+02 0.156E+02 0.000E+00 0.316E+02 -.877E-03 -.378E-08 -.118E-02 0.124E+02 -.661E-05 0.124E+03 0.313E+01 -.223E-05 -.920E+02 -.156E+02 0.000E+00 -.316E+02 0.877E-03 0.379E-08 0.118E-02 -.836E+00 0.369E-05 -.109E+03 -.307E+01 -.448E-06 0.761E+02 0.392E+01 0.000E+00 0.330E+02 -.203E-02 0.416E-07 -.162E-02 0.836E+00 -.369E-05 0.109E+03 0.307E+01 0.448E-06 -.761E+02 -.392E+01 0.000E+00 -.330E+02 0.203E-02 -.416E-07 0.162E-02 0.279E+02 0.528E+02 -.235E+01 -.323E+02 -.209E+02 -.772E+01 0.436E+01 -.319E+02 0.101E+02 -.276E-03 0.646E-03 0.918E-03 -.279E+02 0.528E+02 0.235E+01 0.323E+02 -.209E+02 0.772E+01 -.436E+01 -.319E+02 -.101E+02 0.276E-03 0.646E-03 -.918E-03 -.279E+02 -.528E+02 0.235E+01 0.323E+02 0.209E+02 0.772E+01 -.436E+01 0.319E+02 -.101E+02 0.276E-03 -.646E-03 -.918E-03 0.279E+02 -.528E+02 -.235E+01 -.323E+02 0.209E+02 -.772E+01 0.436E+01 0.319E+02 0.101E+02 -.276E-03 -.646E-03 0.918E-03 0.198E+02 -.108E+03 0.155E+03 -.549E+02 0.101E+03 -.173E+03 0.351E+02 0.660E+01 0.181E+02 -.316E-03 0.224E-02 0.813E-03 -.198E+02 -.108E+03 -.155E+03 0.549E+02 0.101E+03 0.173E+03 -.351E+02 0.660E+01 -.181E+02 0.316E-03 0.224E-02 -.813E-03 -.198E+02 0.108E+03 -.155E+03 0.549E+02 -.101E+03 0.173E+03 -.351E+02 -.660E+01 -.181E+02 0.316E-03 -.224E-02 -.813E-03 0.198E+02 0.108E+03 0.155E+03 -.549E+02 -.101E+03 -.173E+03 0.351E+02 -.660E+01 0.181E+02 -.316E-03 -.224E-02 0.813E-03 0.209E+02 0.961E+02 0.125E+03 -.571E+02 -.826E+02 -.130E+03 0.363E+02 -.135E+02 0.460E+01 0.101E-02 0.312E-02 -.215E-03 -.209E+02 0.961E+02 -.125E+03 0.571E+02 -.826E+02 0.130E+03 -.363E+02 -.135E+02 -.460E+01 -.101E-02 0.312E-02 0.215E-03 -.209E+02 -.961E+02 -.125E+03 0.571E+02 0.826E+02 0.130E+03 -.363E+02 0.135E+02 -.460E+01 -.101E-02 -.312E-02 0.215E-03 0.209E+02 -.961E+02 0.125E+03 -.571E+02 0.826E+02 -.130E+03 0.363E+02 0.135E+02 0.460E+01 0.101E-02 -.312E-02 -.215E-03 -.175E+02 0.335E+02 -.279E+02 0.392E+02 -.115E+02 0.410E+02 -.217E+02 -.219E+02 -.131E+02 0.515E-03 0.625E-03 0.279E-03 0.175E+02 0.335E+02 0.279E+02 -.392E+02 -.115E+02 -.410E+02 0.217E+02 -.219E+02 0.131E+02 -.515E-03 0.625E-03 -.279E-03 0.175E+02 -.335E+02 0.279E+02 -.392E+02 0.115E+02 -.410E+02 0.217E+02 0.219E+02 0.131E+02 -.515E-03 -.625E-03 -.279E-03 -.175E+02 -.335E+02 -.279E+02 0.392E+02 0.115E+02 0.410E+02 -.217E+02 0.219E+02 -.131E+02 0.515E-03 -.625E-03 0.279E-03 0.349E+02 0.437E-05 -.538E+02 -.633E+02 -.103E-05 0.308E+02 0.284E+02 0.000E+00 0.229E+02 -.313E-03 0.226E-07 -.849E-05 -.349E+02 -.437E-05 0.538E+02 0.633E+02 0.103E-05 -.308E+02 -.284E+02 0.000E+00 -.229E+02 0.313E-03 -.226E-07 0.849E-05 -.745E+02 0.105E-05 -.334E+02 0.824E+02 0.111E-06 0.346E+02 -.792E+01 0.000E+00 -.109E+01 0.160E-03 -.132E-07 -.238E-03 0.745E+02 -.105E-05 0.334E+02 -.824E+02 -.111E-06 -.346E+02 0.792E+01 0.000E+00 0.109E+01 -.160E-03 0.132E-07 0.238E-03 0.274E+02 0.325E-06 -.960E+02 -.310E+02 0.435E-06 0.104E+03 0.363E+01 0.000E+00 -.767E+01 0.272E-04 -.109E-07 -.806E-04 -.274E+02 -.325E-06 0.960E+02 0.310E+02 -.435E-06 -.104E+03 -.363E+01 0.000E+00 0.767E+01 -.272E-04 0.109E-07 0.806E-04 -.533E+02 0.547E-06 -.393E+02 0.600E+02 0.437E-07 0.422E+02 -.675E+01 0.000E+00 -.288E+01 -.779E-03 0.185E-08 -.442E-03 0.533E+02 -.547E-06 0.393E+02 -.600E+02 -.437E-07 -.422E+02 0.675E+01 0.000E+00 0.288E+01 0.779E-03 -.185E-08 0.442E-03 0.485E+02 -.175E-06 -.894E+02 -.538E+02 0.149E-06 0.961E+02 0.524E+01 0.000E+00 -.662E+01 0.113E-03 0.138E-08 -.592E-03 -.485E+02 0.175E-06 0.894E+02 0.538E+02 -.149E-06 -.961E+02 -.524E+01 0.000E+00 0.662E+01 -.113E-03 -.139E-08 0.592E-03 -.349E+02 0.278E+02 -.495E+02 0.392E+02 -.298E+02 0.547E+02 -.431E+01 0.194E+01 -.523E+01 0.177E-04 0.289E-04 0.284E-04 0.349E+02 0.278E+02 0.495E+02 -.392E+02 -.298E+02 -.547E+02 0.431E+01 0.194E+01 0.523E+01 -.176E-04 0.289E-04 -.284E-04 0.349E+02 -.278E+02 0.495E+02 -.392E+02 0.298E+02 -.547E+02 0.431E+01 -.194E+01 0.523E+01 -.177E-04 -.289E-04 -.284E-04 -.349E+02 -.278E+02 -.495E+02 0.392E+02 0.298E+02 0.547E+02 -.431E+01 -.194E+01 -.523E+01 0.176E-04 -.289E-04 0.284E-04 0.424E+02 0.647E+02 0.196E+02 -.467E+02 -.708E+02 -.215E+02 0.425E+01 0.606E+01 0.192E+01 0.229E-05 0.266E-03 0.128E-03 -.424E+02 0.647E+02 -.196E+02 0.467E+02 -.708E+02 0.215E+02 -.425E+01 0.606E+01 -.192E+01 -.229E-05 0.266E-03 -.128E-03 -.424E+02 -.647E+02 -.196E+02 0.467E+02 0.708E+02 0.215E+02 -.425E+01 -.606E+01 -.192E+01 -.229E-05 -.266E-03 -.128E-03 0.424E+02 -.647E+02 0.196E+02 -.467E+02 0.708E+02 -.215E+02 0.425E+01 -.606E+01 0.192E+01 0.229E-05 -.266E-03 0.128E-03 -.627E+02 -.186E+02 0.470E+02 0.697E+02 0.183E+02 -.506E+02 -.697E+01 0.374E+00 0.361E+01 -.822E-04 0.291E-03 0.270E-04 0.627E+02 -.186E+02 -.470E+02 -.697E+02 0.183E+02 0.506E+02 0.697E+01 0.374E+00 -.361E+01 0.822E-04 0.291E-03 -.270E-04 0.627E+02 0.186E+02 -.470E+02 -.697E+02 -.183E+02 0.506E+02 0.697E+01 -.374E+00 -.361E+01 0.822E-04 -.291E-03 -.270E-04 -.627E+02 0.186E+02 0.470E+02 0.697E+02 -.183E+02 -.506E+02 -.697E+01 -.374E+00 0.361E+01 -.822E-04 -.291E-03 0.270E-04 -.192E+02 -.456E+02 -.241E+02 0.205E+02 0.492E+02 0.310E+02 -.129E+01 -.354E+01 -.689E+01 -.156E-03 0.367E-03 0.176E-03 0.192E+02 -.456E+02 0.241E+02 -.205E+02 0.492E+02 -.310E+02 0.129E+01 -.354E+01 0.689E+01 0.156E-03 0.367E-03 -.176E-03 0.192E+02 0.456E+02 0.241E+02 -.205E+02 -.492E+02 -.310E+02 0.129E+01 0.354E+01 0.689E+01 0.156E-03 -.367E-03 -.176E-03 -.192E+02 0.456E+02 -.241E+02 0.205E+02 -.492E+02 0.310E+02 -.129E+01 0.354E+01 -.689E+01 -.156E-03 -.367E-03 0.176E-03 -.535E+02 0.287E+02 0.654E+02 0.593E+02 -.297E+02 -.715E+02 -.571E+01 0.866E+00 0.606E+01 -.231E-04 0.477E-03 0.134E-03 0.535E+02 0.287E+02 -.654E+02 -.593E+02 -.297E+02 0.715E+02 0.571E+01 0.866E+00 -.606E+01 0.230E-04 0.477E-03 -.134E-03 0.535E+02 -.287E+02 -.654E+02 -.593E+02 0.297E+02 0.715E+02 0.571E+01 -.866E+00 -.606E+01 0.231E-04 -.477E-03 -.134E-03 -.535E+02 -.287E+02 0.654E+02 0.593E+02 0.297E+02 -.715E+02 -.571E+01 -.866E+00 0.606E+01 -.230E-04 -.477E-03 0.134E-03 -.286E+02 0.482E+02 -.231E+02 0.310E+02 -.520E+02 0.295E+02 -.244E+01 0.382E+01 -.646E+01 0.143E-03 0.278E-03 0.237E-03 0.286E+02 0.482E+02 0.231E+02 -.310E+02 -.520E+02 -.295E+02 0.244E+01 0.382E+01 0.646E+01 -.143E-03 0.278E-03 -.237E-03 0.286E+02 -.482E+02 0.231E+02 -.310E+02 0.520E+02 -.295E+02 0.244E+01 -.382E+01 0.646E+01 -.143E-03 -.278E-03 -.237E-03 -.286E+02 -.482E+02 -.231E+02 0.310E+02 0.520E+02 0.295E+02 -.244E+01 -.382E+01 -.646E+01 0.143E-03 -.278E-03 0.237E-03 -.272E+01 0.803E+02 -.230E+01 0.342E+01 -.880E+02 0.163E+01 -.727E+00 0.769E+01 0.660E+00 0.149E-03 0.496E-04 0.199E-04 0.272E+01 0.803E+02 0.230E+01 -.342E+01 -.880E+02 -.163E+01 0.727E+00 0.769E+01 -.660E+00 -.149E-03 0.496E-04 -.199E-04 0.272E+01 -.803E+02 0.230E+01 -.342E+01 0.880E+02 -.163E+01 0.727E+00 -.769E+01 -.660E+00 -.149E-03 -.496E-04 -.199E-04 -.272E+01 -.803E+02 -.230E+01 0.342E+01 0.880E+02 0.163E+01 -.727E+00 -.769E+01 0.660E+00 0.149E-03 -.496E-04 0.199E-04 0.467E+02 -.114E+02 0.215E+02 -.536E+02 0.132E+02 -.254E+02 0.680E+01 -.185E+01 0.380E+01 -.459E-04 0.286E-03 0.108E-03 -.467E+02 -.114E+02 -.215E+02 0.536E+02 0.132E+02 0.254E+02 -.680E+01 -.185E+01 -.380E+01 0.459E-04 0.286E-03 -.108E-03 -.467E+02 0.114E+02 -.215E+02 0.536E+02 -.132E+02 0.254E+02 -.680E+01 0.185E+01 -.380E+01 0.459E-04 -.286E-03 -.108E-03 0.467E+02 0.114E+02 0.215E+02 -.536E+02 -.132E+02 -.254E+02 0.680E+01 0.185E+01 0.380E+01 -.459E-04 -.286E-03 0.108E-03 -.596E+02 0.543E-06 0.151E+02 0.667E+02 -.125E-05 -.176E+02 -.711E+01 0.000E+00 0.245E+01 -.422E-04 0.129E-07 -.217E-04 0.596E+02 -.543E-06 -.151E+02 -.667E+02 0.125E-05 0.176E+02 0.711E+01 0.000E+00 -.245E+01 0.422E-04 -.129E-07 0.217E-04 0.132E+02 -.726E-07 -.803E+02 -.136E+02 -.983E-07 0.885E+02 0.399E+00 0.424E-21 -.815E+01 -.226E-03 0.918E-08 0.471E-03 -.132E+02 0.726E-07 0.803E+02 0.136E+02 0.983E-07 -.885E+02 -.399E+00 -.424E-21 0.815E+01 0.226E-03 -.918E-08 -.471E-03 ----------------------------------------------------------------------------------------------- 0.360E-10 0.113E-09 0.383E-10 0.316E-12 -.991E-13 0.639E-12 -.195E-13 0.178E-14 0.160E-13 0.821E-11 -.402E-10 -.225E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45072 -0.00000 3.86959 0.002272 0.000000 -0.001228 5.53714 -0.00000 5.48558 -0.002272 0.000000 0.001228 2.91313 -0.00000 8.86710 0.001916 0.000000 0.006228 16.07473 -0.00000 0.48807 -0.001916 0.000000 -0.006228 23.03062 4.92636 7.78133 -0.001452 -0.000783 0.003459 15.88443 4.92636 1.32667 0.001452 -0.000783 -0.003459 5.92084 3.09081 1.45025 0.001452 0.000783 -0.003459 13.06703 3.09081 7.90492 -0.001452 0.000783 0.003459 9.49393 -0.00000 4.67758 0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51214 4.00858 4.73938 0.000000 0.000000 -0.000000 14.47573 4.00858 4.61579 0.000000 0.000000 -0.000000 19.72783 4.01437 2.13049 0.007346 -0.006374 0.003069 19.18721 4.01437 6.97751 -0.007346 -0.006374 -0.003069 9.22362 4.00280 7.10109 -0.007346 0.006374 -0.003069 9.76424 4.00280 2.25408 0.007346 0.006374 0.003069 21.35744 5.26854 4.69690 -0.000647 -0.009156 0.010808 17.55760 5.26854 4.41110 0.000647 -0.009156 -0.010808 7.59401 2.74863 4.53468 0.000647 0.009156 -0.010808 11.39385 2.74863 4.82048 -0.000647 0.009156 0.010808 17.05963 2.75418 9.27175 0.008807 -0.002418 -0.002145 21.85542 2.75418 -0.16374 -0.008807 -0.002418 0.002145 11.89183 5.26299 -0.04016 -0.008807 0.002418 0.002145 7.09603 5.26299 9.39533 0.008807 0.002418 -0.002145 3.93349 -0.00000 2.53539 -0.001414 0.000000 0.003690 15.05438 -0.00000 6.81978 0.001414 0.000000 -0.003690 2.23069 -0.00000 5.75305 0.010820 0.000000 0.012929 16.75717 -0.00000 3.60212 -0.010820 0.000000 -0.012929 23.46692 6.22085 0.99894 -0.003002 0.002558 -0.010501 15.44813 6.22085 8.10906 0.003002 0.002558 0.010501 5.48454 1.79632 8.23265 0.003002 -0.002558 0.010501 13.50332 1.79632 1.12252 -0.003002 -0.002558 -0.010501 20.45796 3.86554 8.56339 0.012126 -0.022145 0.009500 18.45708 3.86554 0.54461 -0.012126 -0.022145 -0.009500 8.49349 4.15163 0.66819 -0.012126 0.022145 -0.009500 10.49437 4.15163 8.68698 0.012126 0.022145 0.009500 20.95583 4.16437 3.79885 0.004100 -0.001036 -0.013463 17.95921 4.16437 5.30915 -0.004100 -0.001036 0.013463 7.99562 3.85279 5.43274 -0.004100 0.001036 0.013463 10.99224 3.85279 3.92243 0.004100 0.001036 -0.013463 20.77152 5.07592 6.03790 -0.009879 0.008750 0.022585 18.14352 5.07592 3.07010 0.009879 0.008750 -0.022585 8.17993 2.94125 3.19368 0.009879 -0.008750 -0.022585 10.80793 2.94125 6.16149 -0.009879 -0.008750 0.022585 20.91477 6.58425 4.11186 -0.006885 0.003394 0.002515 18.00028 6.58425 4.99614 0.006885 0.003394 -0.002515 8.03668 1.43292 5.11973 0.006885 -0.003394 -0.002515 10.95118 1.43292 4.23544 -0.006885 -0.003394 0.002515 20.39221 1.45233 8.86494 0.012507 0.027452 0.000314 18.52284 1.45233 0.24306 -0.012507 0.027452 -0.000314 8.55925 6.56484 0.36665 -0.012507 -0.027452 -0.000314 10.42862 6.56484 8.98852 0.012507 -0.027452 0.000314 21.31952 2.96103 1.21233 0.006511 -0.004999 -0.007910 17.59553 2.96103 7.89567 -0.006511 -0.004999 0.007910 7.63194 5.05614 8.01925 -0.006511 0.004999 0.007910 11.35593 5.05614 1.33592 0.006511 0.004999 -0.007910 22.84393 5.34065 4.80733 0.014731 -0.005599 -0.008082 16.07112 5.34065 4.30068 -0.014731 -0.005599 0.008082 6.10753 2.67652 4.42426 -0.014731 0.005599 0.008082 12.88034 2.67652 4.93091 0.014731 0.005599 -0.008082 3.39796 2.68862 0.10170 -0.006597 0.004728 -0.000639 15.58990 2.68862 9.25347 0.006597 0.004728 0.000639 25.55350 5.32855 9.12989 0.006597 -0.004728 0.000639 13.36155 5.32855 -0.02189 -0.006597 -0.004728 -0.000639 0.78375 -0.00000 1.92283 -0.002481 0.000000 0.006125 18.20411 -0.00000 7.43233 0.002481 0.000000 -0.006125 10.01127 -0.00000 6.64023 0.008925 0.000000 0.009181 8.97659 -0.00000 2.71494 -0.008925 0.000000 -0.009181 3.64743 2.72513 6.11093 -0.005589 0.009130 0.002687 15.34043 2.72513 3.24424 0.005589 0.009130 -0.002687 25.30402 5.29204 3.12066 0.005589 -0.009130 -0.002687 13.61102 5.29204 5.98734 -0.005589 -0.009130 0.002687 20.46144 5.83730 1.46703 -0.010507 -0.000421 -0.004741 18.45361 5.83730 7.64097 0.010507 -0.000421 0.004741 8.49002 2.17987 7.76456 0.010507 0.000421 0.004741 10.49785 2.17987 1.59061 -0.010507 0.000421 -0.004741 19.81942 2.16927 6.23318 0.021069 0.009233 0.008636 19.09563 2.16927 2.87483 -0.021069 0.009233 -0.008636 9.13204 5.84790 2.99841 -0.021069 -0.009233 -0.008636 9.85583 5.84790 6.35676 0.021069 -0.009233 0.008636 3.61457 3.00349 3.18791 0.003374 0.000524 0.005023 15.37329 3.00349 6.16726 -0.003374 0.000524 -0.005023 25.33688 5.01368 6.04368 -0.003374 -0.000524 -0.005023 13.57816 5.01368 3.06432 0.003374 -0.000524 0.005023 12.27027 -0.00000 7.94240 0.007438 0.000000 -0.000145 6.71760 -0.00000 1.41277 -0.007438 0.000000 0.000145 1.75634 -0.00000 2.07175 -0.006605 0.000000 0.008631 17.23153 -0.00000 7.28342 0.006605 0.000000 -0.008631 0.37937 -0.00000 2.80627 -0.026497 0.000000 0.000041 18.60849 -0.00000 6.54890 0.026497 0.000000 -0.000041 10.92493 -0.00000 7.04633 -0.004129 0.000000 -0.001671 8.06293 -0.00000 2.30884 0.004129 0.000000 0.001671 9.41222 -0.00000 7.40514 0.001155 0.000000 -0.000714 9.57565 -0.00000 1.95003 -0.001155 0.000000 0.000714 4.25697 2.42517 6.85269 0.001311 0.001766 -0.001180 14.73089 2.42517 2.50248 -0.001311 0.001766 0.001180 24.69448 5.59200 2.37890 -0.001311 -0.001766 0.001180 14.22056 5.59200 6.72910 0.001311 -0.001766 -0.001180 3.10968 1.92666 5.87182 0.007477 0.002055 0.009372 15.87818 1.92666 3.48335 -0.007477 0.002055 -0.009372 25.84177 6.09051 3.35977 -0.007477 -0.002055 -0.009372 13.07327 6.09051 5.74824 0.007477 -0.002055 0.009372 21.34938 5.79311 1.03432 -0.001470 0.002030 0.011374 17.56566 5.79311 8.07368 0.001470 0.002030 -0.011374 7.60207 2.22406 8.19726 0.001470 -0.002030 -0.011374 11.38579 2.22406 1.15791 -0.001470 -0.002030 0.011374 20.64649 6.27929 2.33156 0.002074 -0.004601 -0.002412 18.26856 6.27929 6.77644 -0.002074 -0.004601 0.002412 8.30496 1.73788 6.90003 -0.002074 0.004601 0.002412 10.68290 1.73788 2.45514 0.002074 0.004601 -0.002412 20.50151 2.06546 5.54412 -0.003046 0.014656 -0.001864 18.41353 2.06546 3.56388 0.003046 0.014656 0.001864 8.44994 5.95171 3.68747 0.003046 -0.014656 0.001864 10.53792 5.95171 5.66770 -0.003046 -0.014656 -0.001864 20.14812 1.68834 7.03214 0.006774 0.004770 -0.017903 18.76693 1.68834 2.07587 -0.006774 0.004770 0.017903 8.80334 6.32883 2.19945 -0.006774 -0.004770 0.017903 10.18453 6.32883 7.15572 0.006774 -0.004770 -0.017903 3.69855 2.02203 3.09793 -0.000064 -0.004533 0.003521 15.28932 2.02203 6.25724 0.000064 -0.004533 -0.003521 25.25291 5.99514 6.13365 0.000064 0.004533 -0.003521 13.66214 5.99514 2.97435 -0.000064 0.004533 0.003521 22.70194 3.21879 2.47027 -0.009374 -0.002514 -0.003261 16.21310 3.21879 6.63774 0.009374 -0.002514 0.003261 6.24951 4.79838 6.76132 0.009374 0.002514 0.003261 12.73835 4.79838 2.59385 -0.009374 0.002514 -0.003261 13.21728 -0.00000 7.64762 0.017225 0.000000 -0.024187 5.77058 -0.00000 1.70755 -0.017225 0.000000 0.024187 12.24872 -0.00000 8.92272 -0.009209 0.000000 0.007791 6.73914 -0.00000 0.43244 0.009209 0.000000 -0.007791 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8320941129 eV energy without entropy= -689.8320941129 energy(sigma->0) = -689.83209411 d Force = 0.5573205E-03[ 0.451E-03, 0.664E-03] d Energy = 0.5333901E-03 0.239E-04 d Force =-0.5111381E+00[-0.511E+00,-0.511E+00] d Ewald =-0.6674836E+00 0.156E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000533 1 .order -0.000528 -0.000634 -0.000423 (g-gl).g = 0.243E-02 g.g = 0.242E-02 gl.gl = 0.203E-02 g(Force) = 0.237E-02 g(Stress)= 0.573E-04 ortho = 0.660E-04 gamma = 1.19553 trial = 0.25336 opt step = 0.76115 (harmonic = 0.76115) maximal distance =0.00424233 next E = -689.832513 (d E = -0.00095) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.6383428E-03 (-0.2331137E-01) number of electron 560.0000007 magnetization augmentation part 35.0873323 magnetization free energy = -0.677534831167E+03 energy without entropy= -0.677534831167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4311335E-03 (-0.5602321E-03) number of electron 560.0000007 magnetization augmentation part 35.0869912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9602 0.9602 free energy = -0.677535262301E+03 energy without entropy= -0.677535262301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4450095E-04 (-0.1810654E-04) number of electron 560.0000007 magnetization augmentation part 35.0873083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 1.0701 1.8650 free energy = -0.677535217800E+03 energy without entropy= -0.677535217800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1255058E-04 (-0.9685425E-05) number of electron 560.0000007 magnetization augmentation part 35.0874287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 2.3163 0.9546 0.9546 free energy = -0.677535205249E+03 energy without entropy= -0.677535205249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1039363E-05 (-0.1330614E-05) number of electron 560.0000007 magnetization augmentation part 35.0874287 magnetization free energy = -0.677535204210E+03 energy without entropy= -0.677535204210E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5516 2 -35.5516 3 -35.1939 4 -35.1939 5 -35.0996 6 -35.0996 7 -35.0996 8 -35.0996 9 -39.1446 10 -39.2204 11 -39.0855 12 -39.0855 13 -39.0830 14 -39.0830 15 -39.0830 16 -39.0830 17 -95.1535 18 -95.1535 19 -95.1535 20 -95.1535 21 -94.8877 22 -94.8877 23 -94.8877 24 -94.8877 25 -93.8938 26 -93.8938 27 -93.3838 28 -93.3838 29 -93.2615 30 -93.2615 31 -93.2615 32 -93.2615 33 -74.4539 34 -74.4539 35 -74.4539 36 -74.4539 37 -74.6464 38 -74.6464 39 -74.6464 40 -74.6464 41 -74.6438 42 -74.6438 43 -74.6438 44 -74.6438 45 -74.8320 46 -74.8320 47 -74.8320 48 -74.8320 49 -74.6433 50 -74.6433 51 -74.6433 52 -74.6433 53 -74.5336 54 -74.5336 55 -74.5336 56 -74.5336 57 -74.7223 58 -74.7223 59 -74.7223 60 -74.7223 61 -74.2113 62 -74.2113 63 -74.2113 64 -74.2113 65 -75.2179 66 -75.2179 67 -74.9055 68 -74.9055 69 -75.1275 70 -75.1275 71 -75.1275 72 -75.1275 73 -74.8917 74 -74.8917 75 -74.8917 76 -74.8917 77 -75.3028 78 -75.3028 79 -75.3028 80 -75.3028 81 -75.1715 82 -75.1715 83 -75.1715 84 -75.1715 85 -75.0848 86 -75.0848 87 -38.7317 88 -38.7317 89 -39.1156 90 -39.1156 91 -38.0459 92 -38.0459 93 -38.9873 94 -38.9873 95 -38.2738 96 -38.2738 97 -38.2738 98 -38.2738 99 -38.6009 100 -38.6009 101 -38.6009 102 -38.6009 103 -38.2947 104 -38.2947 105 -38.2947 106 -38.2947 107 -38.5290 108 -38.5290 109 -38.5290 110 -38.5290 111 -39.0593 112 -39.0593 113 -39.0593 114 -39.0593 115 -38.7337 116 -38.7337 117 -38.7337 118 -38.7337 119 -38.6684 120 -38.6684 121 -38.6684 122 -38.6684 123 -38.5179 124 -38.5179 125 -38.5179 126 -38.5179 127 -38.5951 128 -38.5951 129 -38.7578 130 -38.7578 E-fermi : -0.2781 XC(G=0): -8.5167 alpha+bet : -7.6891 Fermi energy: -0.2780916059 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2674 2.00000 2 -28.2674 2.00000 3 -27.9264 2.00000 4 -27.9263 2.00000 5 -27.8273 2.00000 6 -27.8273 2.00000 7 -27.8213 2.00000 8 -27.8212 2.00000 9 -23.5738 2.00000 10 -23.5650 2.00000 11 -23.5092 2.00000 12 -23.5062 2.00000 13 -23.2905 2.00000 14 -23.2847 2.00000 15 -23.2293 2.00000 16 -23.2248 2.00000 17 -20.0849 2.00000 18 -20.0629 2.00000 19 -20.0076 2.00000 20 -19.9926 2.00000 21 -19.9557 2.00000 22 -19.9319 2.00000 23 -19.9288 2.00000 24 -19.9264 2.00000 25 -19.8472 2.00000 26 -19.8417 2.00000 27 -19.8403 2.00000 28 -19.8296 2.00000 29 -19.7350 2.00000 30 -19.7316 2.00000 31 -19.7106 2.00000 32 -19.7044 2.00000 33 -19.6981 2.00000 34 -19.6838 2.00000 35 -19.6758 2.00000 36 -19.6729 2.00000 37 -19.4374 2.00000 38 -19.3966 2.00000 39 -19.3876 2.00000 40 -19.3803 2.00000 41 -19.3394 2.00000 42 -19.3380 2.00000 43 -19.3246 2.00000 44 -19.3200 2.00000 45 -19.3019 2.00000 46 -19.2982 2.00000 47 -19.2418 2.00000 48 -19.2323 2.00000 49 -19.2130 2.00000 50 -19.1703 2.00000 51 -19.1376 2.00000 52 -19.1103 2.00000 53 -19.1059 2.00000 54 -19.0988 2.00000 55 -19.0536 2.00000 56 -19.0510 2.00000 57 -19.0480 2.00000 58 -19.0363 2.00000 59 -18.9958 2.00000 60 -18.9760 2.00000 61 -18.9379 2.00000 62 -18.9145 2.00000 63 -13.5419 2.00000 64 -13.5405 2.00000 65 -13.0090 2.00000 66 -13.0031 2.00000 67 -12.9550 2.00000 68 -12.9522 2.00000 69 -12.8728 2.00000 70 -12.8696 2.00000 71 -11.7693 2.00000 72 -11.7693 2.00000 73 -11.7664 2.00000 74 -11.7647 2.00000 75 -11.7407 2.00000 76 -11.7405 2.00000 77 -11.4584 2.00000 78 -11.4549 2.00000 79 -11.4291 2.00000 80 -11.4254 2.00000 81 -11.4196 2.00000 82 -11.4187 2.00000 83 -11.3995 2.00000 84 -11.3942 2.00000 85 -11.3703 2.00000 86 -11.3663 2.00000 87 -11.3411 2.00000 88 -11.3373 2.00000 89 -11.3146 2.00000 90 -11.3115 2.00000 91 -11.3105 2.00000 92 -11.3104 2.00000 93 -11.2992 2.00000 94 -11.2977 2.00000 95 -9.6216 2.00000 96 -9.4539 2.00000 97 -9.4171 2.00000 98 -9.2814 2.00000 99 -9.2491 2.00000 100 -9.0422 2.00000 101 -9.0330 2.00000 102 -8.8802 2.00000 103 -8.1205 2.00000 104 -8.0010 2.00000 105 -7.8975 2.00000 106 -7.8874 2.00000 107 -7.8541 2.00000 108 -7.8539 2.00000 109 -7.7980 2.00000 110 -7.7950 2.00000 111 -7.7541 2.00000 112 -7.6864 2.00000 113 -7.6669 2.00000 114 -7.6523 2.00000 115 -7.6123 2.00000 116 -7.5863 2.00000 117 -7.5778 2.00000 118 -7.5543 2.00000 119 -7.5074 2.00000 120 -7.5041 2.00000 121 -7.4391 2.00000 122 -7.3603 2.00000 123 -7.3540 2.00000 124 -7.2358 2.00000 125 -7.1567 2.00000 126 -7.1551 2.00000 127 -7.1229 2.00000 128 -7.0573 2.00000 129 -6.9466 2.00000 130 -6.9085 2.00000 131 -6.8091 2.00000 132 -6.8019 2.00000 133 -6.7600 2.00000 134 -6.7500 2.00000 135 -6.7005 2.00000 136 -6.6602 2.00000 137 -6.5700 2.00000 138 -6.5443 2.00000 139 -6.5389 2.00000 140 -6.4239 2.00000 141 -6.4131 2.00000 142 -6.3997 2.00000 143 -6.2736 2.00000 144 -6.2663 2.00000 145 -6.1204 2.00000 146 -6.1163 2.00000 147 -5.9268 2.00000 148 -5.8872 2.00000 149 -5.5287 2.00000 150 -5.4887 2.00000 151 -5.3595 2.00000 152 -5.3406 2.00000 153 -5.1229 2.00000 154 -5.0787 2.00000 155 -5.0664 2.00000 156 -5.0077 2.00000 157 -4.9999 2.00000 158 -4.8411 2.00000 159 -4.7339 2.00000 160 -4.7124 2.00000 161 -4.7014 2.00000 162 -4.6094 2.00000 163 -4.5809 2.00000 164 -4.5405 2.00000 165 -4.5069 2.00000 166 -4.4783 2.00000 167 -4.3265 2.00000 168 -4.3110 2.00000 169 -3.9602 2.00000 170 -3.8786 2.00000 171 -3.8487 2.00000 172 -3.8057 2.00000 173 -3.7797 2.00000 174 -3.7568 2.00000 175 -3.6738 2.00000 176 -3.6424 2.00000 177 -3.6369 2.00000 178 -3.6095 2.00000 179 -3.5671 2.00000 180 -3.5200 2.00000 181 -3.4341 2.00000 182 -3.4326 2.00000 183 -3.4295 2.00000 184 -3.3999 2.00000 185 -3.3608 2.00000 186 -3.3455 2.00000 187 -3.3156 2.00000 188 -3.2888 2.00000 189 -3.2873 2.00000 190 -3.2639 2.00000 191 -3.2017 2.00000 192 -3.1582 2.00000 193 -3.1365 2.00000 194 -3.1144 2.00000 195 -3.0842 2.00000 196 -3.0086 2.00000 197 -3.0060 2.00000 198 -2.9872 2.00000 199 -2.9715 2.00000 200 -2.9199 2.00000 201 -2.9054 2.00000 202 -2.8268 2.00000 203 -2.7765 2.00000 204 -2.7665 2.00000 205 -2.7554 2.00000 206 -2.7319 2.00000 207 -2.7066 2.00000 208 -2.6889 2.00000 209 -2.5746 2.00000 210 -2.5592 2.00000 211 -2.4604 2.00000 212 -2.4303 2.00000 213 -2.4216 2.00000 214 -2.4168 2.00000 215 -2.3456 2.00000 216 -2.3278 2.00000 217 -2.3173 2.00000 218 -2.2710 2.00000 219 -2.2383 2.00000 220 -2.1799 2.00000 221 -2.1102 2.00000 222 -2.1029 2.00000 223 -2.0928 2.00000 224 -1.9717 2.00000 225 -1.9671 2.00000 226 -1.9541 2.00000 227 -1.9407 2.00000 228 -1.9255 2.00000 229 -1.7148 2.00000 230 -1.7113 2.00000 231 -1.7022 2.00000 232 -1.6860 2.00000 233 -1.6515 2.00000 234 -1.6500 2.00000 235 -1.5718 2.00000 236 -1.5436 2.00000 237 -1.4607 2.00000 238 -1.4461 2.00000 239 -1.4439 2.00000 240 -1.3739 2.00000 241 -1.3423 2.00000 242 -1.3399 2.00000 243 -1.3321 2.00000 244 -1.3292 2.00000 245 -1.3070 2.00000 246 -1.2613 2.00000 247 -1.2517 2.00000 248 -1.2354 2.00000 249 -1.2308 2.00000 250 -1.1976 2.00000 251 -1.1679 2.00000 252 -1.1484 2.00000 253 -1.1390 2.00000 254 -1.1087 2.00000 255 -1.1056 2.00000 256 -1.0942 2.00000 257 -1.0740 2.00000 258 -1.0681 2.00000 259 -1.0637 2.00000 260 -1.0487 2.00000 261 -1.0251 2.00000 262 -1.0159 2.00000 263 -1.0086 2.00000 264 -1.0066 2.00000 265 -1.0045 2.00000 266 -0.9900 2.00000 267 -0.9396 2.00000 268 -0.9247 2.00000 269 -0.9044 2.00000 270 -0.8852 2.00000 271 -0.8439 2.00000 272 -0.8422 2.00000 273 -0.8373 2.00000 274 -0.8182 2.00000 275 -0.7469 2.00000 276 -0.7412 2.00000 277 -0.7253 2.00000 278 -0.7153 2.00000 279 -0.5289 2.00000 280 -0.5192 2.00000 281 4.4300 0.00000 282 5.5664 0.00000 283 5.7385 0.00000 284 6.0720 0.00000 285 6.1733 0.00000 286 6.3264 0.00000 287 6.4000 0.00000 288 6.4395 0.00000 289 6.5857 0.00000 290 6.6950 0.00000 291 6.7823 0.00000 292 6.8798 0.00000 293 6.9447 0.00000 294 6.9722 0.00000 295 7.1159 0.00000 296 7.1166 0.00000 297 7.1260 0.00000 298 7.2210 0.00000 299 7.3271 0.00000 300 7.4248 0.00000 301 7.4565 0.00000 302 7.4867 0.00000 303 7.5278 0.00000 304 7.5508 0.00000 305 7.5508 0.00000 306 7.5688 0.00000 307 7.5841 0.00000 308 7.7017 0.00000 309 7.7069 0.00000 310 7.7560 0.00000 311 7.7888 0.00000 312 7.7904 0.00000 313 7.8289 0.00000 314 7.9145 0.00000 315 7.9198 0.00000 316 7.9219 0.00000 317 7.9550 0.00000 318 7.9616 0.00000 319 7.9869 0.00000 320 8.0209 0.00000 321 8.0414 0.00000 322 8.0602 0.00000 323 8.1085 0.00000 324 8.1719 0.00000 325 8.2211 0.00000 326 8.2298 0.00000 327 8.2299 0.00000 328 8.2752 0.00000 329 8.3409 0.00000 330 8.3736 0.00000 331 8.4158 0.00000 332 8.4543 0.00000 333 8.4706 0.00000 334 8.4892 0.00000 335 8.4906 0.00000 336 8.5254 0.00000 337 8.5664 0.00000 338 8.5745 0.00000 339 8.6576 0.00000 340 8.6796 0.00000 341 8.6918 0.00000 342 8.7144 0.00000 343 8.7379 0.00000 344 8.7610 0.00000 345 8.7667 0.00000 346 8.8262 0.00000 347 8.8472 0.00000 348 8.8863 0.00000 349 8.9036 0.00000 350 8.9900 0.00000 351 9.0003 0.00000 352 9.0171 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2674 2.00000 2 -28.2674 2.00000 3 -27.9263 2.00000 4 -27.9263 2.00000 5 -27.8273 2.00000 6 -27.8273 2.00000 7 -27.8213 2.00000 8 -27.8213 2.00000 9 -23.5730 2.00000 10 -23.5658 2.00000 11 -23.5100 2.00000 12 -23.5054 2.00000 13 -23.2909 2.00000 14 -23.2843 2.00000 15 -23.2289 2.00000 16 -23.2252 2.00000 17 -20.0848 2.00000 18 -20.0624 2.00000 19 -20.0079 2.00000 20 -19.9943 2.00000 21 -19.9525 2.00000 22 -19.9322 2.00000 23 -19.9283 2.00000 24 -19.9279 2.00000 25 -19.8494 2.00000 26 -19.8425 2.00000 27 -19.8379 2.00000 28 -19.8303 2.00000 29 -19.7336 2.00000 30 -19.7329 2.00000 31 -19.7140 2.00000 32 -19.7017 2.00000 33 -19.6955 2.00000 34 -19.6838 2.00000 35 -19.6798 2.00000 36 -19.6706 2.00000 37 -19.4354 2.00000 38 -19.3969 2.00000 39 -19.3897 2.00000 40 -19.3813 2.00000 41 -19.3436 2.00000 42 -19.3339 2.00000 43 -19.3229 2.00000 44 -19.3223 2.00000 45 -19.3021 2.00000 46 -19.2957 2.00000 47 -19.2485 2.00000 48 -19.2290 2.00000 49 -19.2053 2.00000 50 -19.1759 2.00000 51 -19.1362 2.00000 52 -19.1105 2.00000 53 -19.1055 2.00000 54 -19.1000 2.00000 55 -19.0542 2.00000 56 -19.0506 2.00000 57 -19.0482 2.00000 58 -19.0356 2.00000 59 -18.9958 2.00000 60 -18.9758 2.00000 61 -18.9379 2.00000 62 -18.9146 2.00000 63 -13.5412 2.00000 64 -13.5411 2.00000 65 -13.0064 2.00000 66 -13.0059 2.00000 67 -12.9538 2.00000 68 -12.9534 2.00000 69 -12.8713 2.00000 70 -12.8709 2.00000 71 -11.7696 2.00000 72 -11.7692 2.00000 73 -11.7658 2.00000 74 -11.7652 2.00000 75 -11.7407 2.00000 76 -11.7406 2.00000 77 -11.4569 2.00000 78 -11.4567 2.00000 79 -11.4286 2.00000 80 -11.4284 2.00000 81 -11.4178 2.00000 82 -11.4175 2.00000 83 -11.3975 2.00000 84 -11.3974 2.00000 85 -11.3681 2.00000 86 -11.3681 2.00000 87 -11.3392 2.00000 88 -11.3391 2.00000 89 -11.3135 2.00000 90 -11.3131 2.00000 91 -11.3105 2.00000 92 -11.3104 2.00000 93 -11.2984 2.00000 94 -11.2984 2.00000 95 -9.6087 2.00000 96 -9.4895 2.00000 97 -9.4009 2.00000 98 -9.2875 2.00000 99 -9.2125 2.00000 100 -9.0960 2.00000 101 -8.9977 2.00000 102 -8.8878 2.00000 103 -8.1124 2.00000 104 -8.0022 2.00000 105 -7.9455 2.00000 106 -7.8612 2.00000 107 -7.8484 2.00000 108 -7.8405 2.00000 109 -7.7980 2.00000 110 -7.7973 2.00000 111 -7.7344 2.00000 112 -7.7295 2.00000 113 -7.6312 2.00000 114 -7.6257 2.00000 115 -7.6133 2.00000 116 -7.6001 2.00000 117 -7.5774 2.00000 118 -7.5712 2.00000 119 -7.5090 2.00000 120 -7.5001 2.00000 121 -7.4275 2.00000 122 -7.3759 2.00000 123 -7.3111 2.00000 124 -7.2487 2.00000 125 -7.1998 2.00000 126 -7.1513 2.00000 127 -7.1264 2.00000 128 -7.1174 2.00000 129 -6.8907 2.00000 130 -6.8787 2.00000 131 -6.8413 2.00000 132 -6.8019 2.00000 133 -6.7528 2.00000 134 -6.7081 2.00000 135 -6.7042 2.00000 136 -6.6578 2.00000 137 -6.6026 2.00000 138 -6.5680 2.00000 139 -6.5181 2.00000 140 -6.4291 2.00000 141 -6.4099 2.00000 142 -6.4007 2.00000 143 -6.2699 2.00000 144 -6.2678 2.00000 145 -6.1267 2.00000 146 -6.1080 2.00000 147 -5.9188 2.00000 148 -5.8956 2.00000 149 -5.5153 2.00000 150 -5.4977 2.00000 151 -5.3788 2.00000 152 -5.3370 2.00000 153 -5.1046 2.00000 154 -5.0890 2.00000 155 -5.0657 2.00000 156 -5.0221 2.00000 157 -4.9256 2.00000 158 -4.8978 2.00000 159 -4.7346 2.00000 160 -4.7329 2.00000 161 -4.6377 2.00000 162 -4.6156 2.00000 163 -4.5789 2.00000 164 -4.5634 2.00000 165 -4.5057 2.00000 166 -4.4954 2.00000 167 -4.3337 2.00000 168 -4.3080 2.00000 169 -3.9703 2.00000 170 -3.8932 2.00000 171 -3.8282 2.00000 172 -3.8040 2.00000 173 -3.7774 2.00000 174 -3.7468 2.00000 175 -3.6941 2.00000 176 -3.6791 2.00000 177 -3.6056 2.00000 178 -3.5991 2.00000 179 -3.5701 2.00000 180 -3.5425 2.00000 181 -3.4377 2.00000 182 -3.4312 2.00000 183 -3.4075 2.00000 184 -3.3877 2.00000 185 -3.3444 2.00000 186 -3.3437 2.00000 187 -3.3229 2.00000 188 -3.3139 2.00000 189 -3.2750 2.00000 190 -3.2593 2.00000 191 -3.2117 2.00000 192 -3.1349 2.00000 193 -3.1301 2.00000 194 -3.1017 2.00000 195 -3.0797 2.00000 196 -3.0503 2.00000 197 -3.0422 2.00000 198 -3.0046 2.00000 199 -2.9510 2.00000 200 -2.8994 2.00000 201 -2.8633 2.00000 202 -2.8511 2.00000 203 -2.7632 2.00000 204 -2.7632 2.00000 205 -2.7440 2.00000 206 -2.7370 2.00000 207 -2.7076 2.00000 208 -2.6934 2.00000 209 -2.5840 2.00000 210 -2.5524 2.00000 211 -2.4530 2.00000 212 -2.4502 2.00000 213 -2.4012 2.00000 214 -2.3943 2.00000 215 -2.3565 2.00000 216 -2.3274 2.00000 217 -2.3204 2.00000 218 -2.2997 2.00000 219 -2.2554 2.00000 220 -2.1520 2.00000 221 -2.1227 2.00000 222 -2.0951 2.00000 223 -2.0826 2.00000 224 -1.9763 2.00000 225 -1.9726 2.00000 226 -1.9522 2.00000 227 -1.9473 2.00000 228 -1.9324 2.00000 229 -1.7148 2.00000 230 -1.7118 2.00000 231 -1.6887 2.00000 232 -1.6768 2.00000 233 -1.6676 2.00000 234 -1.6203 2.00000 235 -1.5639 2.00000 236 -1.5619 2.00000 237 -1.4712 2.00000 238 -1.4642 2.00000 239 -1.4261 2.00000 240 -1.3684 2.00000 241 -1.3663 2.00000 242 -1.3414 2.00000 243 -1.3145 2.00000 244 -1.3123 2.00000 245 -1.3036 2.00000 246 -1.2762 2.00000 247 -1.2599 2.00000 248 -1.2458 2.00000 249 -1.2200 2.00000 250 -1.1884 2.00000 251 -1.1773 2.00000 252 -1.1519 2.00000 253 -1.1416 2.00000 254 -1.1353 2.00000 255 -1.1029 2.00000 256 -1.0996 2.00000 257 -1.0820 2.00000 258 -1.0580 2.00000 259 -1.0566 2.00000 260 -1.0348 2.00000 261 -1.0332 2.00000 262 -1.0100 2.00000 263 -0.9999 2.00000 264 -0.9978 2.00000 265 -0.9769 2.00000 266 -0.9615 2.00000 267 -0.9525 2.00000 268 -0.9442 2.00000 269 -0.9129 2.00000 270 -0.8994 2.00000 271 -0.8746 2.00000 272 -0.8428 2.00000 273 -0.8382 2.00000 274 -0.8136 2.00000 275 -0.7616 2.00000 276 -0.7300 2.00000 277 -0.7203 2.00000 278 -0.6908 2.00000 279 -0.5376 2.00000 280 -0.5270 2.00000 281 4.7855 0.00000 282 4.9364 0.00000 283 5.8546 0.00000 284 5.9310 0.00000 285 6.2221 0.00000 286 6.3957 0.00000 287 6.4111 0.00000 288 6.4822 0.00000 289 6.6469 0.00000 290 6.7504 0.00000 291 6.8981 0.00000 292 6.9683 0.00000 293 7.0219 0.00000 294 7.0368 0.00000 295 7.0384 0.00000 296 7.1594 0.00000 297 7.1847 0.00000 298 7.2934 0.00000 299 7.3082 0.00000 300 7.3234 0.00000 301 7.3908 0.00000 302 7.3964 0.00000 303 7.4933 0.00000 304 7.5442 0.00000 305 7.5661 0.00000 306 7.6236 0.00000 307 7.6455 0.00000 308 7.6490 0.00000 309 7.6694 0.00000 310 7.7231 0.00000 311 7.7375 0.00000 312 7.7779 0.00000 313 7.8099 0.00000 314 7.8263 0.00000 315 7.8642 0.00000 316 7.9101 0.00000 317 7.9267 0.00000 318 7.9730 0.00000 319 7.9962 0.00000 320 8.0281 0.00000 321 8.0534 0.00000 322 8.1176 0.00000 323 8.1220 0.00000 324 8.1642 0.00000 325 8.2267 0.00000 326 8.2365 0.00000 327 8.2608 0.00000 328 8.2654 0.00000 329 8.3327 0.00000 330 8.3366 0.00000 331 8.3500 0.00000 332 8.3883 0.00000 333 8.4365 0.00000 334 8.4693 0.00000 335 8.5306 0.00000 336 8.5558 0.00000 337 8.5594 0.00000 338 8.6002 0.00000 339 8.6505 0.00000 340 8.6926 0.00000 341 8.7119 0.00000 342 8.7215 0.00000 343 8.7449 0.00000 344 8.7597 0.00000 345 8.7625 0.00000 346 8.8196 0.00000 347 8.8799 0.00000 348 8.9195 0.00000 349 8.9280 0.00000 350 8.9588 0.00000 351 8.9739 0.00000 352 9.0056 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2674 2.00000 2 -28.2674 2.00000 3 -27.9264 2.00000 4 -27.9263 2.00000 5 -27.8273 2.00000 6 -27.8273 2.00000 7 -27.8213 2.00000 8 -27.8212 2.00000 9 -23.5723 2.00000 10 -23.5665 2.00000 11 -23.5108 2.00000 12 -23.5047 2.00000 13 -23.2913 2.00000 14 -23.2839 2.00000 15 -23.2285 2.00000 16 -23.2257 2.00000 17 -20.0851 2.00000 18 -20.0627 2.00000 19 -20.0075 2.00000 20 -19.9923 2.00000 21 -19.9494 2.00000 22 -19.9321 2.00000 23 -19.9308 2.00000 24 -19.9308 2.00000 25 -19.8527 2.00000 26 -19.8392 2.00000 27 -19.8375 2.00000 28 -19.8307 2.00000 29 -19.7343 2.00000 30 -19.7317 2.00000 31 -19.7161 2.00000 32 -19.6963 2.00000 33 -19.6962 2.00000 34 -19.6875 2.00000 35 -19.6804 2.00000 36 -19.6688 2.00000 37 -19.4335 2.00000 38 -19.3971 2.00000 39 -19.3915 2.00000 40 -19.3819 2.00000 41 -19.3481 2.00000 42 -19.3295 2.00000 43 -19.3251 2.00000 44 -19.3204 2.00000 45 -19.3023 2.00000 46 -19.2939 2.00000 47 -19.2546 2.00000 48 -19.2212 2.00000 49 -19.2009 2.00000 50 -19.1822 2.00000 51 -19.1375 2.00000 52 -19.1108 2.00000 53 -19.1047 2.00000 54 -19.0996 2.00000 55 -19.0547 2.00000 56 -19.0504 2.00000 57 -19.0483 2.00000 58 -19.0349 2.00000 59 -18.9960 2.00000 60 -18.9757 2.00000 61 -18.9379 2.00000 62 -18.9148 2.00000 63 -13.5418 2.00000 64 -13.5405 2.00000 65 -13.0088 2.00000 66 -13.0035 2.00000 67 -12.9545 2.00000 68 -12.9524 2.00000 69 -12.8731 2.00000 70 -12.8692 2.00000 71 -11.7698 2.00000 72 -11.7690 2.00000 73 -11.7657 2.00000 74 -11.7653 2.00000 75 -11.7408 2.00000 76 -11.7405 2.00000 77 -11.4582 2.00000 78 -11.4551 2.00000 79 -11.4288 2.00000 80 -11.4261 2.00000 81 -11.4203 2.00000 82 -11.4182 2.00000 83 -11.4001 2.00000 84 -11.3937 2.00000 85 -11.3700 2.00000 86 -11.3671 2.00000 87 -11.3413 2.00000 88 -11.3371 2.00000 89 -11.3150 2.00000 90 -11.3112 2.00000 91 -11.3110 2.00000 92 -11.3100 2.00000 93 -11.2992 2.00000 94 -11.2978 2.00000 95 -9.6220 2.00000 96 -9.4475 2.00000 97 -9.4078 2.00000 98 -9.2644 2.00000 99 -9.2577 2.00000 100 -9.0756 2.00000 101 -9.0635 2.00000 102 -8.8366 2.00000 103 -8.1142 2.00000 104 -8.0086 2.00000 105 -7.9141 2.00000 106 -7.8997 2.00000 107 -7.8463 2.00000 108 -7.8445 2.00000 109 -7.8152 2.00000 110 -7.7907 2.00000 111 -7.7522 2.00000 112 -7.6677 2.00000 113 -7.6462 2.00000 114 -7.6435 2.00000 115 -7.6074 2.00000 116 -7.5949 2.00000 117 -7.5711 2.00000 118 -7.5613 2.00000 119 -7.5053 2.00000 120 -7.4841 2.00000 121 -7.4242 2.00000 122 -7.4030 2.00000 123 -7.3599 2.00000 124 -7.2537 2.00000 125 -7.1585 2.00000 126 -7.1466 2.00000 127 -7.1287 2.00000 128 -7.0630 2.00000 129 -6.9824 2.00000 130 -6.9178 2.00000 131 -6.7745 2.00000 132 -6.7702 2.00000 133 -6.7626 2.00000 134 -6.7190 2.00000 135 -6.6774 2.00000 136 -6.6769 2.00000 137 -6.6079 2.00000 138 -6.5834 2.00000 139 -6.5199 2.00000 140 -6.4204 2.00000 141 -6.4108 2.00000 142 -6.3936 2.00000 143 -6.2778 2.00000 144 -6.2627 2.00000 145 -6.1361 2.00000 146 -6.0965 2.00000 147 -5.9110 2.00000 148 -5.9042 2.00000 149 -5.5456 2.00000 150 -5.4476 2.00000 151 -5.4011 2.00000 152 -5.3331 2.00000 153 -5.1194 2.00000 154 -5.1008 2.00000 155 -5.0305 2.00000 156 -5.0236 2.00000 157 -4.9531 2.00000 158 -4.8523 2.00000 159 -4.7744 2.00000 160 -4.7275 2.00000 161 -4.6572 2.00000 162 -4.5924 2.00000 163 -4.5761 2.00000 164 -4.5419 2.00000 165 -4.5196 2.00000 166 -4.5044 2.00000 167 -4.3381 2.00000 168 -4.3059 2.00000 169 -3.9861 2.00000 170 -3.8720 2.00000 171 -3.8491 2.00000 172 -3.8046 2.00000 173 -3.7720 2.00000 174 -3.7612 2.00000 175 -3.6670 2.00000 176 -3.6463 2.00000 177 -3.6391 2.00000 178 -3.5863 2.00000 179 -3.5687 2.00000 180 -3.5535 2.00000 181 -3.4662 2.00000 182 -3.4198 2.00000 183 -3.4125 2.00000 184 -3.3885 2.00000 185 -3.3587 2.00000 186 -3.3332 2.00000 187 -3.3190 2.00000 188 -3.2999 2.00000 189 -3.2719 2.00000 190 -3.2550 2.00000 191 -3.2102 2.00000 192 -3.1687 2.00000 193 -3.1366 2.00000 194 -3.1026 2.00000 195 -3.0617 2.00000 196 -3.0376 2.00000 197 -3.0284 2.00000 198 -2.9800 2.00000 199 -2.9620 2.00000 200 -2.8966 2.00000 201 -2.8742 2.00000 202 -2.8237 2.00000 203 -2.7678 2.00000 204 -2.7637 2.00000 205 -2.7609 2.00000 206 -2.7294 2.00000 207 -2.7288 2.00000 208 -2.6794 2.00000 209 -2.5961 2.00000 210 -2.5443 2.00000 211 -2.4790 2.00000 212 -2.4328 2.00000 213 -2.3912 2.00000 214 -2.3864 2.00000 215 -2.3798 2.00000 216 -2.3249 2.00000 217 -2.3240 2.00000 218 -2.2582 2.00000 219 -2.2279 2.00000 220 -2.1960 2.00000 221 -2.1045 2.00000 222 -2.0979 2.00000 223 -2.0953 2.00000 224 -1.9822 2.00000 225 -1.9819 2.00000 226 -1.9692 2.00000 227 -1.9452 2.00000 228 -1.9262 2.00000 229 -1.7117 2.00000 230 -1.7049 2.00000 231 -1.6877 2.00000 232 -1.6783 2.00000 233 -1.6723 2.00000 234 -1.6199 2.00000 235 -1.5672 2.00000 236 -1.5555 2.00000 237 -1.4571 2.00000 238 -1.4556 2.00000 239 -1.4508 2.00000 240 -1.3910 2.00000 241 -1.3732 2.00000 242 -1.3307 2.00000 243 -1.3262 2.00000 244 -1.3205 2.00000 245 -1.2938 2.00000 246 -1.2904 2.00000 247 -1.2392 2.00000 248 -1.2237 2.00000 249 -1.2154 2.00000 250 -1.1938 2.00000 251 -1.1819 2.00000 252 -1.1516 2.00000 253 -1.1448 2.00000 254 -1.1330 2.00000 255 -1.0944 2.00000 256 -1.0803 2.00000 257 -1.0767 2.00000 258 -1.0712 2.00000 259 -1.0695 2.00000 260 -1.0539 2.00000 261 -1.0345 2.00000 262 -1.0335 2.00000 263 -1.0003 2.00000 264 -0.9738 2.00000 265 -0.9694 2.00000 266 -0.9650 2.00000 267 -0.9573 2.00000 268 -0.9270 2.00000 269 -0.9011 2.00000 270 -0.8877 2.00000 271 -0.8817 2.00000 272 -0.8673 2.00000 273 -0.8378 2.00000 274 -0.8156 2.00000 275 -0.7580 2.00000 276 -0.7368 2.00000 277 -0.7178 2.00000 278 -0.6965 2.00000 279 -0.5342 2.00000 280 -0.5213 2.00000 281 4.9811 0.00000 282 5.1304 0.00000 283 5.2104 0.00000 284 5.7494 0.00000 285 6.3335 0.00000 286 6.3790 0.00000 287 6.5924 0.00000 288 6.6683 0.00000 289 6.7733 0.00000 290 6.8240 0.00000 291 6.8598 0.00000 292 6.9109 0.00000 293 7.0297 0.00000 294 7.1106 0.00000 295 7.1305 0.00000 296 7.1403 0.00000 297 7.1637 0.00000 298 7.2015 0.00000 299 7.2520 0.00000 300 7.2861 0.00000 301 7.3513 0.00000 302 7.4971 0.00000 303 7.5072 0.00000 304 7.5591 0.00000 305 7.5916 0.00000 306 7.6292 0.00000 307 7.6616 0.00000 308 7.6696 0.00000 309 7.6907 0.00000 310 7.6942 0.00000 311 7.7648 0.00000 312 7.7690 0.00000 313 7.7936 0.00000 314 7.8314 0.00000 315 7.8359 0.00000 316 7.8993 0.00000 317 7.9003 0.00000 318 7.9092 0.00000 319 7.9128 0.00000 320 8.0141 0.00000 321 8.0348 0.00000 322 8.0754 0.00000 323 8.1737 0.00000 324 8.1988 0.00000 325 8.2127 0.00000 326 8.2428 0.00000 327 8.2551 0.00000 328 8.2641 0.00000 329 8.3518 0.00000 330 8.3883 0.00000 331 8.4034 0.00000 332 8.4386 0.00000 333 8.4448 0.00000 334 8.4996 0.00000 335 8.5101 0.00000 336 8.5125 0.00000 337 8.5450 0.00000 338 8.5661 0.00000 339 8.6146 0.00000 340 8.6233 0.00000 341 8.6481 0.00000 342 8.6615 0.00000 343 8.6947 0.00000 344 8.7882 0.00000 345 8.7941 0.00000 346 8.8109 0.00000 347 8.8171 0.00000 348 8.8707 0.00000 349 8.8901 0.00000 350 8.9474 0.00000 351 8.9725 0.00000 352 8.9824 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2674 2.00000 2 -28.2674 2.00000 3 -27.9264 2.00000 4 -27.9263 2.00000 5 -27.8273 2.00000 6 -27.8273 2.00000 7 -27.8213 2.00000 8 -27.8212 2.00000 9 -23.5735 2.00000 10 -23.5647 2.00000 11 -23.5091 2.00000 12 -23.5061 2.00000 13 -23.2908 2.00000 14 -23.2851 2.00000 15 -23.2295 2.00000 16 -23.2250 2.00000 17 -20.0885 2.00000 18 -20.0611 2.00000 19 -20.0249 2.00000 20 -19.9759 2.00000 21 -19.9513 2.00000 22 -19.9376 2.00000 23 -19.9253 2.00000 24 -19.9242 2.00000 25 -19.8512 2.00000 26 -19.8383 2.00000 27 -19.8369 2.00000 28 -19.8293 2.00000 29 -19.7344 2.00000 30 -19.7314 2.00000 31 -19.7156 2.00000 32 -19.7148 2.00000 33 -19.6964 2.00000 34 -19.6838 2.00000 35 -19.6797 2.00000 36 -19.6607 2.00000 37 -19.4314 2.00000 38 -19.3987 2.00000 39 -19.3866 2.00000 40 -19.3803 2.00000 41 -19.3397 2.00000 42 -19.3382 2.00000 43 -19.3249 2.00000 44 -19.3209 2.00000 45 -19.3008 2.00000 46 -19.2928 2.00000 47 -19.2425 2.00000 48 -19.2300 2.00000 49 -19.2165 2.00000 50 -19.1737 2.00000 51 -19.1351 2.00000 52 -19.1135 2.00000 53 -19.1070 2.00000 54 -19.0996 2.00000 55 -19.0538 2.00000 56 -19.0519 2.00000 57 -19.0513 2.00000 58 -19.0363 2.00000 59 -18.9952 2.00000 60 -18.9752 2.00000 61 -18.9380 2.00000 62 -18.9148 2.00000 63 -13.5437 2.00000 64 -13.5431 2.00000 65 -13.0104 2.00000 66 -13.0050 2.00000 67 -12.9474 2.00000 68 -12.9463 2.00000 69 -12.8734 2.00000 70 -12.8685 2.00000 71 -11.7703 2.00000 72 -11.7696 2.00000 73 -11.7665 2.00000 74 -11.7650 2.00000 75 -11.7430 2.00000 76 -11.7424 2.00000 77 -11.4585 2.00000 78 -11.4552 2.00000 79 -11.4299 2.00000 80 -11.4260 2.00000 81 -11.4193 2.00000 82 -11.4187 2.00000 83 -11.4008 2.00000 84 -11.3948 2.00000 85 -11.3702 2.00000 86 -11.3662 2.00000 87 -11.3414 2.00000 88 -11.3373 2.00000 89 -11.3138 2.00000 90 -11.3116 2.00000 91 -11.3116 2.00000 92 -11.3102 2.00000 93 -11.2994 2.00000 94 -11.2974 2.00000 95 -9.5745 2.00000 96 -9.3887 2.00000 97 -9.3701 2.00000 98 -9.3225 2.00000 99 -9.1978 2.00000 100 -9.1199 2.00000 101 -9.0995 2.00000 102 -8.9400 2.00000 103 -8.0738 2.00000 104 -8.0635 2.00000 105 -7.9839 2.00000 106 -7.8855 2.00000 107 -7.8759 2.00000 108 -7.8502 2.00000 109 -7.7801 2.00000 110 -7.7526 2.00000 111 -7.7328 2.00000 112 -7.7007 2.00000 113 -7.6599 2.00000 114 -7.6595 2.00000 115 -7.6404 2.00000 116 -7.6011 2.00000 117 -7.5514 2.00000 118 -7.5419 2.00000 119 -7.4902 2.00000 120 -7.4730 2.00000 121 -7.4606 2.00000 122 -7.3463 2.00000 123 -7.3401 2.00000 124 -7.2674 2.00000 125 -7.2285 2.00000 126 -7.1347 2.00000 127 -7.0513 2.00000 128 -7.0427 2.00000 129 -6.8965 2.00000 130 -6.8945 2.00000 131 -6.8519 2.00000 132 -6.8054 2.00000 133 -6.7296 2.00000 134 -6.7275 2.00000 135 -6.6982 2.00000 136 -6.6714 2.00000 137 -6.5508 2.00000 138 -6.5239 2.00000 139 -6.5121 2.00000 140 -6.4624 2.00000 141 -6.4510 2.00000 142 -6.3392 2.00000 143 -6.3298 2.00000 144 -6.2979 2.00000 145 -6.1207 2.00000 146 -6.1113 2.00000 147 -5.9215 2.00000 148 -5.8845 2.00000 149 -5.5363 2.00000 150 -5.4651 2.00000 151 -5.3423 2.00000 152 -5.3217 2.00000 153 -5.1509 2.00000 154 -5.0882 2.00000 155 -5.0407 2.00000 156 -5.0226 2.00000 157 -4.9806 2.00000 158 -4.8374 2.00000 159 -4.7283 2.00000 160 -4.6931 2.00000 161 -4.6873 2.00000 162 -4.6405 2.00000 163 -4.6227 2.00000 164 -4.5340 2.00000 165 -4.4847 2.00000 166 -4.4494 2.00000 167 -4.4158 2.00000 168 -4.3879 2.00000 169 -3.9464 2.00000 170 -3.9342 2.00000 171 -3.8848 2.00000 172 -3.7780 2.00000 173 -3.7567 2.00000 174 -3.7361 2.00000 175 -3.6410 2.00000 176 -3.6231 2.00000 177 -3.5584 2.00000 178 -3.4969 2.00000 179 -3.4946 2.00000 180 -3.4799 2.00000 181 -3.4741 2.00000 182 -3.4001 2.00000 183 -3.3802 2.00000 184 -3.3704 2.00000 185 -3.3422 2.00000 186 -3.3351 2.00000 187 -3.3027 2.00000 188 -3.2888 2.00000 189 -3.2887 2.00000 190 -3.2396 2.00000 191 -3.2318 2.00000 192 -3.2112 2.00000 193 -3.1711 2.00000 194 -3.1199 2.00000 195 -3.1099 2.00000 196 -3.0635 2.00000 197 -3.0438 2.00000 198 -3.0329 2.00000 199 -2.9778 2.00000 200 -2.9536 2.00000 201 -2.9016 2.00000 202 -2.8250 2.00000 203 -2.8164 2.00000 204 -2.8075 2.00000 205 -2.7893 2.00000 206 -2.7836 2.00000 207 -2.7237 2.00000 208 -2.7053 2.00000 209 -2.5724 2.00000 210 -2.5558 2.00000 211 -2.4592 2.00000 212 -2.4183 2.00000 213 -2.4172 2.00000 214 -2.3828 2.00000 215 -2.3677 2.00000 216 -2.3367 2.00000 217 -2.3162 2.00000 218 -2.1881 2.00000 219 -2.1760 2.00000 220 -2.1470 2.00000 221 -2.1195 2.00000 222 -2.1023 2.00000 223 -2.0552 2.00000 224 -1.9781 2.00000 225 -1.9605 2.00000 226 -1.9578 2.00000 227 -1.9560 2.00000 228 -1.9473 2.00000 229 -1.6928 2.00000 230 -1.6861 2.00000 231 -1.6778 2.00000 232 -1.6758 2.00000 233 -1.6693 2.00000 234 -1.6392 2.00000 235 -1.5848 2.00000 236 -1.5777 2.00000 237 -1.4898 2.00000 238 -1.4515 2.00000 239 -1.4406 2.00000 240 -1.3688 2.00000 241 -1.3541 2.00000 242 -1.3355 2.00000 243 -1.3254 2.00000 244 -1.3096 2.00000 245 -1.3095 2.00000 246 -1.2733 2.00000 247 -1.2399 2.00000 248 -1.2297 2.00000 249 -1.2292 2.00000 250 -1.1844 2.00000 251 -1.1609 2.00000 252 -1.1411 2.00000 253 -1.1393 2.00000 254 -1.1153 2.00000 255 -1.1107 2.00000 256 -1.0920 2.00000 257 -1.0905 2.00000 258 -1.0878 2.00000 259 -1.0784 2.00000 260 -1.0492 2.00000 261 -1.0338 2.00000 262 -1.0266 2.00000 263 -1.0114 2.00000 264 -1.0068 2.00000 265 -0.9954 2.00000 266 -0.9824 2.00000 267 -0.9488 2.00000 268 -0.9316 2.00000 269 -0.9265 2.00000 270 -0.8962 2.00000 271 -0.8874 2.00000 272 -0.8457 2.00000 273 -0.8393 2.00000 274 -0.8298 2.00000 275 -0.7706 2.00000 276 -0.7349 2.00000 277 -0.7291 2.00000 278 -0.7165 2.00000 279 -0.5329 2.00000 280 -0.5116 2.00000 281 4.9999 0.00000 282 5.2063 0.00000 283 5.9606 0.00000 284 5.9912 0.00000 285 6.0743 0.00000 286 6.2071 0.00000 287 6.3692 0.00000 288 6.5421 0.00000 289 6.5436 0.00000 290 6.6005 0.00000 291 6.8012 0.00000 292 6.8081 0.00000 293 6.8377 0.00000 294 6.9460 0.00000 295 7.0659 0.00000 296 7.0873 0.00000 297 7.1466 0.00000 298 7.1533 0.00000 299 7.1810 0.00000 300 7.3288 0.00000 301 7.3749 0.00000 302 7.4142 0.00000 303 7.4877 0.00000 304 7.5293 0.00000 305 7.5759 0.00000 306 7.5762 0.00000 307 7.6344 0.00000 308 7.6760 0.00000 309 7.7156 0.00000 310 7.7930 0.00000 311 7.8161 0.00000 312 7.8161 0.00000 313 7.8389 0.00000 314 7.8615 0.00000 315 7.8736 0.00000 316 7.9276 0.00000 317 7.9914 0.00000 318 8.0312 0.00000 319 8.0349 0.00000 320 8.0745 0.00000 321 8.1270 0.00000 322 8.1310 0.00000 323 8.1835 0.00000 324 8.1911 0.00000 325 8.2659 0.00000 326 8.2705 0.00000 327 8.3110 0.00000 328 8.3440 0.00000 329 8.3575 0.00000 330 8.3732 0.00000 331 8.3772 0.00000 332 8.4793 0.00000 333 8.5230 0.00000 334 8.5427 0.00000 335 8.5552 0.00000 336 8.5852 0.00000 337 8.5877 0.00000 338 8.6491 0.00000 339 8.6495 0.00000 340 8.6619 0.00000 341 8.6716 0.00000 342 8.7249 0.00000 343 8.7262 0.00000 344 8.7337 0.00000 345 8.8398 0.00000 346 8.8406 0.00000 347 8.8590 0.00000 348 8.8625 0.00000 349 8.9095 0.00000 350 8.9247 0.00000 351 8.9805 0.00000 352 9.0002 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2674 2.00000 2 -28.2674 2.00000 3 -27.9263 2.00000 4 -27.9263 2.00000 5 -27.8273 2.00000 6 -27.8273 2.00000 7 -27.8213 2.00000 8 -27.8213 2.00000 9 -23.5728 2.00000 10 -23.5655 2.00000 11 -23.5099 2.00000 12 -23.5053 2.00000 13 -23.2912 2.00000 14 -23.2846 2.00000 15 -23.2291 2.00000 16 -23.2254 2.00000 17 -20.0882 2.00000 18 -20.0611 2.00000 19 -20.0256 2.00000 20 -19.9761 2.00000 21 -19.9481 2.00000 22 -19.9359 2.00000 23 -19.9275 2.00000 24 -19.9266 2.00000 25 -19.8450 2.00000 26 -19.8426 2.00000 27 -19.8358 2.00000 28 -19.8324 2.00000 29 -19.7333 2.00000 30 -19.7332 2.00000 31 -19.7186 2.00000 32 -19.7116 2.00000 33 -19.6941 2.00000 34 -19.6843 2.00000 35 -19.6818 2.00000 36 -19.6594 2.00000 37 -19.4294 2.00000 38 -19.3988 2.00000 39 -19.3890 2.00000 40 -19.3809 2.00000 41 -19.3438 2.00000 42 -19.3340 2.00000 43 -19.3233 2.00000 44 -19.3229 2.00000 45 -19.3005 2.00000 46 -19.2919 2.00000 47 -19.2485 2.00000 48 -19.2259 2.00000 49 -19.2084 2.00000 50 -19.1803 2.00000 51 -19.1351 2.00000 52 -19.1130 2.00000 53 -19.1076 2.00000 54 -19.0990 2.00000 55 -19.0544 2.00000 56 -19.0527 2.00000 57 -19.0504 2.00000 58 -19.0356 2.00000 59 -18.9952 2.00000 60 -18.9752 2.00000 61 -18.9380 2.00000 62 -18.9150 2.00000 63 -13.5435 2.00000 64 -13.5433 2.00000 65 -13.0079 2.00000 66 -13.0076 2.00000 67 -12.9470 2.00000 68 -12.9466 2.00000 69 -12.8709 2.00000 70 -12.8707 2.00000 71 -11.7702 2.00000 72 -11.7699 2.00000 73 -11.7660 2.00000 74 -11.7654 2.00000 75 -11.7427 2.00000 76 -11.7426 2.00000 77 -11.4570 2.00000 78 -11.4570 2.00000 79 -11.4292 2.00000 80 -11.4288 2.00000 81 -11.4178 2.00000 82 -11.4175 2.00000 83 -11.3984 2.00000 84 -11.3983 2.00000 85 -11.3681 2.00000 86 -11.3680 2.00000 87 -11.3393 2.00000 88 -11.3392 2.00000 89 -11.3129 2.00000 90 -11.3126 2.00000 91 -11.3111 2.00000 92 -11.3110 2.00000 93 -11.2984 2.00000 94 -11.2983 2.00000 95 -9.5746 2.00000 96 -9.3880 2.00000 97 -9.3692 2.00000 98 -9.3155 2.00000 99 -9.1994 2.00000 100 -9.1287 2.00000 101 -9.1023 2.00000 102 -8.9349 2.00000 103 -8.0740 2.00000 104 -8.0616 2.00000 105 -7.9869 2.00000 106 -7.8916 2.00000 107 -7.8780 2.00000 108 -7.8162 2.00000 109 -7.7846 2.00000 110 -7.7677 2.00000 111 -7.7511 2.00000 112 -7.7287 2.00000 113 -7.6698 2.00000 114 -7.6279 2.00000 115 -7.6115 2.00000 116 -7.5874 2.00000 117 -7.5692 2.00000 118 -7.5367 2.00000 119 -7.4967 2.00000 120 -7.4730 2.00000 121 -7.4465 2.00000 122 -7.3573 2.00000 123 -7.3416 2.00000 124 -7.2704 2.00000 125 -7.2359 2.00000 126 -7.1278 2.00000 127 -7.0550 2.00000 128 -7.0395 2.00000 129 -6.9093 2.00000 130 -6.8822 2.00000 131 -6.8489 2.00000 132 -6.8123 2.00000 133 -6.7330 2.00000 134 -6.7128 2.00000 135 -6.7027 2.00000 136 -6.6974 2.00000 137 -6.5388 2.00000 138 -6.5175 2.00000 139 -6.4861 2.00000 140 -6.4826 2.00000 141 -6.4478 2.00000 142 -6.3396 2.00000 143 -6.3191 2.00000 144 -6.3151 2.00000 145 -6.1222 2.00000 146 -6.1085 2.00000 147 -5.9123 2.00000 148 -5.8943 2.00000 149 -5.5120 2.00000 150 -5.4759 2.00000 151 -5.3461 2.00000 152 -5.3398 2.00000 153 -5.1189 2.00000 154 -5.1126 2.00000 155 -5.0597 2.00000 156 -5.0237 2.00000 157 -4.9115 2.00000 158 -4.8983 2.00000 159 -4.7011 2.00000 160 -4.6924 2.00000 161 -4.6779 2.00000 162 -4.6565 2.00000 163 -4.5886 2.00000 164 -4.5819 2.00000 165 -4.4845 2.00000 166 -4.4546 2.00000 167 -4.4202 2.00000 168 -4.3843 2.00000 169 -3.9502 2.00000 170 -3.9431 2.00000 171 -3.8719 2.00000 172 -3.7616 2.00000 173 -3.7562 2.00000 174 -3.7445 2.00000 175 -3.6475 2.00000 176 -3.6128 2.00000 177 -3.5448 2.00000 178 -3.5100 2.00000 179 -3.4962 2.00000 180 -3.4934 2.00000 181 -3.4817 2.00000 182 -3.3878 2.00000 183 -3.3802 2.00000 184 -3.3769 2.00000 185 -3.3493 2.00000 186 -3.3199 2.00000 187 -3.3175 2.00000 188 -3.2867 2.00000 189 -3.2649 2.00000 190 -3.2419 2.00000 191 -3.2272 2.00000 192 -3.2055 2.00000 193 -3.1793 2.00000 194 -3.1004 2.00000 195 -3.1000 2.00000 196 -3.0855 2.00000 197 -3.0314 2.00000 198 -3.0180 2.00000 199 -2.9611 2.00000 200 -2.9566 2.00000 201 -2.8984 2.00000 202 -2.8900 2.00000 203 -2.8238 2.00000 204 -2.8048 2.00000 205 -2.7869 2.00000 206 -2.7627 2.00000 207 -2.7294 2.00000 208 -2.7168 2.00000 209 -2.5658 2.00000 210 -2.5375 2.00000 211 -2.4532 2.00000 212 -2.4328 2.00000 213 -2.3948 2.00000 214 -2.3888 2.00000 215 -2.3738 2.00000 216 -2.3304 2.00000 217 -2.3219 2.00000 218 -2.2022 2.00000 219 -2.1954 2.00000 220 -2.1242 2.00000 221 -2.1145 2.00000 222 -2.1020 2.00000 223 -2.0619 2.00000 224 -1.9777 2.00000 225 -1.9733 2.00000 226 -1.9658 2.00000 227 -1.9624 2.00000 228 -1.9398 2.00000 229 -1.6986 2.00000 230 -1.6830 2.00000 231 -1.6773 2.00000 232 -1.6700 2.00000 233 -1.6570 2.00000 234 -1.6385 2.00000 235 -1.5912 2.00000 236 -1.5637 2.00000 237 -1.4999 2.00000 238 -1.4470 2.00000 239 -1.4420 2.00000 240 -1.3728 2.00000 241 -1.3565 2.00000 242 -1.3335 2.00000 243 -1.3232 2.00000 244 -1.3128 2.00000 245 -1.3043 2.00000 246 -1.2761 2.00000 247 -1.2681 2.00000 248 -1.2294 2.00000 249 -1.1972 2.00000 250 -1.1774 2.00000 251 -1.1755 2.00000 252 -1.1611 2.00000 253 -1.1446 2.00000 254 -1.1373 2.00000 255 -1.1261 2.00000 256 -1.0899 2.00000 257 -1.0859 2.00000 258 -1.0567 2.00000 259 -1.0498 2.00000 260 -1.0440 2.00000 261 -1.0203 2.00000 262 -1.0025 2.00000 263 -0.9969 2.00000 264 -0.9922 2.00000 265 -0.9911 2.00000 266 -0.9834 2.00000 267 -0.9819 2.00000 268 -0.9589 2.00000 269 -0.9132 2.00000 270 -0.9044 2.00000 271 -0.8796 2.00000 272 -0.8754 2.00000 273 -0.8334 2.00000 274 -0.8326 2.00000 275 -0.7990 2.00000 276 -0.7356 2.00000 277 -0.7227 2.00000 278 -0.6855 2.00000 279 -0.5342 2.00000 280 -0.5254 2.00000 281 5.1749 0.00000 282 5.4638 0.00000 283 5.5305 0.00000 284 5.6113 0.00000 285 6.1375 0.00000 286 6.1922 0.00000 287 6.3736 0.00000 288 6.5350 0.00000 289 6.5474 0.00000 290 6.6549 0.00000 291 6.8395 0.00000 292 6.8534 0.00000 293 6.9747 0.00000 294 7.0862 0.00000 295 7.1067 0.00000 296 7.1127 0.00000 297 7.1468 0.00000 298 7.2453 0.00000 299 7.2771 0.00000 300 7.2968 0.00000 301 7.3825 0.00000 302 7.4099 0.00000 303 7.4228 0.00000 304 7.5619 0.00000 305 7.5873 0.00000 306 7.5881 0.00000 307 7.6608 0.00000 308 7.6630 0.00000 309 7.6760 0.00000 310 7.7089 0.00000 311 7.7686 0.00000 312 7.8229 0.00000 313 7.8319 0.00000 314 7.8561 0.00000 315 7.9057 0.00000 316 7.9432 0.00000 317 7.9538 0.00000 318 7.9659 0.00000 319 8.0239 0.00000 320 8.0571 0.00000 321 8.0982 0.00000 322 8.1633 0.00000 323 8.1976 0.00000 324 8.2023 0.00000 325 8.2256 0.00000 326 8.2637 0.00000 327 8.2743 0.00000 328 8.2959 0.00000 329 8.3466 0.00000 330 8.3659 0.00000 331 8.3990 0.00000 332 8.4080 0.00000 333 8.4188 0.00000 334 8.5057 0.00000 335 8.5329 0.00000 336 8.5657 0.00000 337 8.5869 0.00000 338 8.6115 0.00000 339 8.6246 0.00000 340 8.6857 0.00000 341 8.7008 0.00000 342 8.7475 0.00000 343 8.7906 0.00000 344 8.8284 0.00000 345 8.8404 0.00000 346 8.8638 0.00000 347 8.8941 0.00000 348 8.9174 0.00000 349 8.9366 0.00000 350 8.9739 0.00000 351 8.9810 0.00000 352 9.0165 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2674 2.00000 2 -28.2674 2.00000 3 -27.9264 2.00000 4 -27.9263 2.00000 5 -27.8273 2.00000 6 -27.8273 2.00000 7 -27.8213 2.00000 8 -27.8212 2.00000 9 -23.5721 2.00000 10 -23.5662 2.00000 11 -23.5107 2.00000 12 -23.5045 2.00000 13 -23.2917 2.00000 14 -23.2842 2.00000 15 -23.2286 2.00000 16 -23.2258 2.00000 17 -20.0882 2.00000 18 -20.0613 2.00000 19 -20.0256 2.00000 20 -19.9736 2.00000 21 -19.9451 2.00000 22 -19.9372 2.00000 23 -19.9333 2.00000 24 -19.9254 2.00000 25 -19.8447 2.00000 26 -19.8408 2.00000 27 -19.8353 2.00000 28 -19.8342 2.00000 29 -19.7348 2.00000 30 -19.7322 2.00000 31 -19.7201 2.00000 32 -19.7093 2.00000 33 -19.6929 2.00000 34 -19.6867 2.00000 35 -19.6825 2.00000 36 -19.6581 2.00000 37 -19.4273 2.00000 38 -19.3990 2.00000 39 -19.3908 2.00000 40 -19.3815 2.00000 41 -19.3485 2.00000 42 -19.3297 2.00000 43 -19.3250 2.00000 44 -19.3213 2.00000 45 -19.3004 2.00000 46 -19.2912 2.00000 47 -19.2540 2.00000 48 -19.2180 2.00000 49 -19.2059 2.00000 50 -19.1832 2.00000 51 -19.1366 2.00000 52 -19.1133 2.00000 53 -19.1081 2.00000 54 -19.0987 2.00000 55 -19.0548 2.00000 56 -19.0537 2.00000 57 -19.0493 2.00000 58 -19.0349 2.00000 59 -18.9953 2.00000 60 -18.9750 2.00000 61 -18.9379 2.00000 62 -18.9152 2.00000 63 -13.5439 2.00000 64 -13.5430 2.00000 65 -13.0101 2.00000 66 -13.0053 2.00000 67 -12.9478 2.00000 68 -12.9457 2.00000 69 -12.8734 2.00000 70 -12.8683 2.00000 71 -11.7702 2.00000 72 -11.7700 2.00000 73 -11.7671 2.00000 74 -11.7644 2.00000 75 -11.7428 2.00000 76 -11.7425 2.00000 77 -11.4585 2.00000 78 -11.4554 2.00000 79 -11.4295 2.00000 80 -11.4266 2.00000 81 -11.4199 2.00000 82 -11.4182 2.00000 83 -11.4014 2.00000 84 -11.3942 2.00000 85 -11.3699 2.00000 86 -11.3670 2.00000 87 -11.3417 2.00000 88 -11.3369 2.00000 89 -11.3140 2.00000 90 -11.3122 2.00000 91 -11.3113 2.00000 92 -11.3099 2.00000 93 -11.2995 2.00000 94 -11.2973 2.00000 95 -9.5743 2.00000 96 -9.3873 2.00000 97 -9.3688 2.00000 98 -9.3071 2.00000 99 -9.2035 2.00000 100 -9.1322 2.00000 101 -9.1088 2.00000 102 -8.9300 2.00000 103 -8.0751 2.00000 104 -8.0605 2.00000 105 -7.9900 2.00000 106 -7.8998 2.00000 107 -7.8658 2.00000 108 -7.7998 2.00000 109 -7.7988 2.00000 110 -7.7875 2.00000 111 -7.7475 2.00000 112 -7.6991 2.00000 113 -7.6733 2.00000 114 -7.6567 2.00000 115 -7.6175 2.00000 116 -7.5910 2.00000 117 -7.5308 2.00000 118 -7.5247 2.00000 119 -7.5003 2.00000 120 -7.4720 2.00000 121 -7.4519 2.00000 122 -7.3794 2.00000 123 -7.3387 2.00000 124 -7.2835 2.00000 125 -7.2259 2.00000 126 -7.1205 2.00000 127 -7.0524 2.00000 128 -7.0278 2.00000 129 -6.9087 2.00000 130 -6.9055 2.00000 131 -6.8442 2.00000 132 -6.7774 2.00000 133 -6.7688 2.00000 134 -6.7615 2.00000 135 -6.6974 2.00000 136 -6.6656 2.00000 137 -6.5196 2.00000 138 -6.5112 2.00000 139 -6.4920 2.00000 140 -6.4839 2.00000 141 -6.4471 2.00000 142 -6.3398 2.00000 143 -6.3387 2.00000 144 -6.2987 2.00000 145 -6.1350 2.00000 146 -6.0928 2.00000 147 -5.9060 2.00000 148 -5.9056 2.00000 149 -5.5277 2.00000 150 -5.4196 2.00000 151 -5.3827 2.00000 152 -5.3370 2.00000 153 -5.1337 2.00000 154 -5.1036 2.00000 155 -5.0649 2.00000 156 -5.0163 2.00000 157 -4.9711 2.00000 158 -4.8331 2.00000 159 -4.6995 2.00000 160 -4.6877 2.00000 161 -4.6759 2.00000 162 -4.6643 2.00000 163 -4.6223 2.00000 164 -4.5650 2.00000 165 -4.4780 2.00000 166 -4.4621 2.00000 167 -4.4182 2.00000 168 -4.3893 2.00000 169 -3.9506 2.00000 170 -3.9353 2.00000 171 -3.8881 2.00000 172 -3.7808 2.00000 173 -3.7499 2.00000 174 -3.7166 2.00000 175 -3.6340 2.00000 176 -3.5988 2.00000 177 -3.5327 2.00000 178 -3.5267 2.00000 179 -3.5110 2.00000 180 -3.5049 2.00000 181 -3.4549 2.00000 182 -3.4227 2.00000 183 -3.3960 2.00000 184 -3.3570 2.00000 185 -3.3163 2.00000 186 -3.3140 2.00000 187 -3.3133 2.00000 188 -3.2813 2.00000 189 -3.2663 2.00000 190 -3.2442 2.00000 191 -3.2406 2.00000 192 -3.2014 2.00000 193 -3.1800 2.00000 194 -3.1168 2.00000 195 -3.1146 2.00000 196 -3.0976 2.00000 197 -3.0301 2.00000 198 -2.9965 2.00000 199 -2.9752 2.00000 200 -2.9430 2.00000 201 -2.8879 2.00000 202 -2.8828 2.00000 203 -2.8372 2.00000 204 -2.8126 2.00000 205 -2.7832 2.00000 206 -2.7417 2.00000 207 -2.7258 2.00000 208 -2.7117 2.00000 209 -2.6010 2.00000 210 -2.5193 2.00000 211 -2.4542 2.00000 212 -2.4246 2.00000 213 -2.4116 2.00000 214 -2.3830 2.00000 215 -2.3510 2.00000 216 -2.3465 2.00000 217 -2.3223 2.00000 218 -2.2075 2.00000 219 -2.1726 2.00000 220 -2.1366 2.00000 221 -2.1171 2.00000 222 -2.1165 2.00000 223 -2.0639 2.00000 224 -1.9996 2.00000 225 -1.9646 2.00000 226 -1.9590 2.00000 227 -1.9558 2.00000 228 -1.9548 2.00000 229 -1.6950 2.00000 230 -1.6868 2.00000 231 -1.6757 2.00000 232 -1.6678 2.00000 233 -1.6454 2.00000 234 -1.6386 2.00000 235 -1.5821 2.00000 236 -1.5635 2.00000 237 -1.4873 2.00000 238 -1.4518 2.00000 239 -1.4383 2.00000 240 -1.4053 2.00000 241 -1.3585 2.00000 242 -1.3405 2.00000 243 -1.3375 2.00000 244 -1.3298 2.00000 245 -1.3084 2.00000 246 -1.3005 2.00000 247 -1.2353 2.00000 248 -1.2313 2.00000 249 -1.1861 2.00000 250 -1.1758 2.00000 251 -1.1635 2.00000 252 -1.1593 2.00000 253 -1.1312 2.00000 254 -1.1150 2.00000 255 -1.0999 2.00000 256 -1.0778 2.00000 257 -1.0775 2.00000 258 -1.0771 2.00000 259 -1.0694 2.00000 260 -1.0515 2.00000 261 -1.0391 2.00000 262 -1.0235 2.00000 263 -1.0129 2.00000 264 -0.9903 2.00000 265 -0.9833 2.00000 266 -0.9707 2.00000 267 -0.9530 2.00000 268 -0.9439 2.00000 269 -0.9179 2.00000 270 -0.9062 2.00000 271 -0.8826 2.00000 272 -0.8782 2.00000 273 -0.8336 2.00000 274 -0.8334 2.00000 275 -0.8143 2.00000 276 -0.7453 2.00000 277 -0.7158 2.00000 278 -0.6903 2.00000 279 -0.5261 2.00000 280 -0.5243 2.00000 281 5.2678 0.00000 282 5.4711 0.00000 283 5.6924 0.00000 284 5.7283 0.00000 285 5.8060 0.00000 286 5.9297 0.00000 287 6.1478 0.00000 288 6.4284 0.00000 289 6.7476 0.00000 290 6.7711 0.00000 291 6.8977 0.00000 292 7.0058 0.00000 293 7.0282 0.00000 294 7.1033 0.00000 295 7.1241 0.00000 296 7.1359 0.00000 297 7.1683 0.00000 298 7.2164 0.00000 299 7.2560 0.00000 300 7.3524 0.00000 301 7.3829 0.00000 302 7.4886 0.00000 303 7.5240 0.00000 304 7.5384 0.00000 305 7.5553 0.00000 306 7.6172 0.00000 307 7.6464 0.00000 308 7.6715 0.00000 309 7.6767 0.00000 310 7.7716 0.00000 311 7.7887 0.00000 312 7.8012 0.00000 313 7.8027 0.00000 314 7.8730 0.00000 315 7.8866 0.00000 316 7.9151 0.00000 317 7.9660 0.00000 318 7.9952 0.00000 319 8.0091 0.00000 320 8.0291 0.00000 321 8.0526 0.00000 322 8.1004 0.00000 323 8.1246 0.00000 324 8.1660 0.00000 325 8.2111 0.00000 326 8.2189 0.00000 327 8.2373 0.00000 328 8.2965 0.00000 329 8.3381 0.00000 330 8.3681 0.00000 331 8.3992 0.00000 332 8.4247 0.00000 333 8.4666 0.00000 334 8.5081 0.00000 335 8.5266 0.00000 336 8.5517 0.00000 337 8.5936 0.00000 338 8.5976 0.00000 339 8.6380 0.00000 340 8.6477 0.00000 341 8.6918 0.00000 342 8.6956 0.00000 343 8.7258 0.00000 344 8.8197 0.00000 345 8.8214 0.00000 346 8.9128 0.00000 347 8.9290 0.00000 348 8.9430 0.00000 349 8.9888 0.00000 350 8.9904 0.00000 351 9.0351 0.00000 352 9.0392 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.087 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.087 -2.118 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.552 -0.000 -0.000 -0.000 -0.001 -0.000 -16.803 0.000 -0.000 -16.554 0.000 -0.001 -0.001 -0.000 0.000 -16.802 -0.000 0.000 -16.553 -0.000 -0.000 -16.552 -0.000 -0.000 -16.300 -0.000 -0.000 -0.000 -0.001 -0.000 -16.554 0.000 -0.000 -16.302 0.000 -0.001 -0.001 -0.000 0.000 -16.553 -0.000 0.000 -16.301 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.024 0.000 0.010 0.024 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.064 0.015 0.000 -0.057 -0.002 0.000 0.000 -0.000 -0.002 0.001 0.000 0.000 3.201 0.000 0.000 -1.198 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.010 0.064 0.000 3.046 -0.039 0.000 -1.074 0.040 0.000 0.000 0.028 -0.013 -0.005 -0.024 0.015 0.000 -0.039 3.196 0.000 0.040 -1.206 0.000 0.000 -0.017 -0.011 -0.007 0.000 0.000 -1.198 0.000 0.000 1.208 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.010 -0.057 0.000 -1.074 0.040 0.000 1.112 -0.041 0.000 0.000 -0.023 0.013 0.004 0.024 -0.002 0.000 0.040 -1.206 0.000 -0.041 1.227 0.000 0.000 0.013 0.010 0.008 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.028 -0.017 0.000 -0.023 0.013 0.000 0.000 0.006 0.001 -0.002 -0.000 -0.002 0.000 -0.013 -0.011 0.000 0.013 0.010 0.000 0.000 0.001 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.007 0.000 0.004 0.008 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908127 Edisp (eV): -12.29737 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.96548 1126.96548 1126.96548 Ewald -5165.37718 -8216.92827 -7114.22548 0.00001 -0.00013 387.03542 Hartree 6040.81803 3994.88477 4422.29116 0.00000 0.00000 272.36119 E(xc) -2508.53289 -2513.35836 -2509.45676 0.00003 0.00000 1.12334 Local -9131.29666 -4255.14996 -5560.59140 0.00025 0.00002 -643.54190 n-local -683.55302 -693.20802 -682.71907 0.00283 -0.00289 -2.34289 augment 156.93786 170.75108 155.40486 -0.00037 -0.00001 -0.27187 Kinetic 10178.21306 10400.85685 10176.30550 0.06565 -0.00039 -14.87282 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98231 -14.97598 -13.74048 0.00000 -0.00000 0.46094 ------------------------------------------------------------------------------------- Total 0.19237 -0.16240 0.23382 0.00000 0.00000 -0.04859 in kB 0.20115 -0.16982 0.24450 0.00000 0.00000 -0.05080 external pressure = 0.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.20 direct lattice vectors reciprocal lattice vectors 19.925098542 0.000000000 -0.247236426 0.050248947 -0.062358246 0.004915255 9.962549271 8.018185767 -0.123618213 0.000000000 0.124716492 0.000000000 -0.939256984 0.000000000 9.602081503 0.001293821 0.000000000 0.104270645 length of vectors 19.926632374 12.789017649 9.647910285 0.080235075 0.124716492 0.104278672 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.184E-05 0.547E+02 0.125E+03 -.101E-04 -.550E+02 0.538E+00 0.000E+00 0.304E+00 -.482E-02 0.787E-07 -.958E-03 0.126E+03 -.184E-05 -.547E+02 -.125E+03 0.101E-04 0.550E+02 -.538E+00 0.000E+00 -.304E+00 0.482E-02 -.787E-07 0.958E-03 -.143E+03 -.322E-05 0.647E+02 0.142E+03 0.194E-04 -.648E+02 0.509E+00 0.000E+00 0.113E+00 0.111E-02 -.627E-07 0.149E-02 0.143E+03 0.322E-05 -.647E+02 -.142E+03 -.194E-04 0.648E+02 -.509E+00 0.000E+00 -.113E+00 -.111E-02 0.627E-07 -.149E-02 -.347E+02 -.730E+02 -.645E+02 0.341E+02 0.725E+02 0.649E+02 0.509E+00 0.517E+00 -.368E+00 -.123E-02 0.530E-03 -.177E-02 0.347E+02 -.730E+02 0.645E+02 -.341E+02 0.725E+02 -.649E+02 -.509E+00 0.517E+00 0.368E+00 0.123E-02 0.530E-03 0.177E-02 0.347E+02 0.730E+02 0.645E+02 -.341E+02 -.725E+02 -.649E+02 -.509E+00 -.517E+00 0.368E+00 0.123E-02 -.530E-03 0.177E-02 -.347E+02 0.730E+02 -.645E+02 0.341E+02 -.725E+02 0.649E+02 0.509E+00 -.517E+00 -.368E+00 -.123E-02 -.530E-03 -.177E-02 -.770E-12 0.153E-13 -.225E-11 -.284E-13 -.274E-15 -.188E-13 -.827E-24 0.000E+00 0.165E-23 -.215E-12 0.137E-12 0.107E-11 0.317E-13 -.643E-13 -.749E-14 -.161E-14 0.273E-13 0.677E-14 -.775E-24 0.000E+00 0.000E+00 0.145E-12 0.148E-12 0.990E-14 0.284E-14 -.780E-14 -.926E-14 -.738E-14 0.168E-13 0.237E-13 -.434E-23 0.000E+00 0.000E+00 -.113E-12 -.361E-13 0.143E-11 0.931E-12 0.316E-11 0.228E-11 0.244E-13 -.844E-14 -.830E-14 0.207E-24 0.000E+00 0.165E-23 0.183E-12 0.541E-12 0.135E-11 -.272E+00 0.116E+00 0.873E+00 0.281E+00 0.512E-01 -.118E+01 0.192E-02 -.158E+00 0.299E+00 -.148E-03 0.511E-03 0.484E-03 0.272E+00 0.116E+00 -.873E+00 -.281E+00 0.512E-01 0.118E+01 -.192E-02 -.158E+00 -.299E+00 0.148E-03 0.511E-03 -.484E-03 0.272E+00 -.116E+00 -.873E+00 -.281E+00 -.512E-01 0.118E+01 -.192E-02 0.158E+00 -.299E+00 0.148E-03 -.511E-03 -.484E-03 -.272E+00 -.116E+00 0.873E+00 0.281E+00 -.512E-01 -.118E+01 0.192E-02 0.158E+00 0.299E+00 -.148E-03 -.511E-03 0.484E-03 -.526E+02 0.533E+01 -.665E+01 0.517E+02 -.731E+01 0.713E+01 0.950E+00 0.200E+01 -.494E+00 -.343E-02 0.621E-03 -.817E-04 0.526E+02 0.533E+01 0.665E+01 -.517E+02 -.731E+01 -.713E+01 -.950E+00 0.200E+01 0.494E+00 0.343E-02 0.621E-03 0.816E-04 0.526E+02 -.533E+01 0.665E+01 -.517E+02 0.731E+01 -.713E+01 -.950E+00 -.200E+01 0.494E+00 0.343E-02 -.621E-03 0.817E-04 -.526E+02 -.533E+01 -.665E+01 0.517E+02 0.731E+01 0.713E+01 0.950E+00 -.200E+01 -.494E+00 -.343E-02 -.621E-03 -.816E-04 0.541E+02 -.669E+01 0.108E+02 -.568E+02 0.834E+01 -.108E+02 0.257E+01 -.163E+01 0.609E-01 0.145E-02 -.455E-03 0.998E-03 -.541E+02 -.669E+01 -.108E+02 0.568E+02 0.834E+01 0.108E+02 -.257E+01 -.163E+01 -.609E-01 -.145E-02 -.455E-03 -.998E-03 -.541E+02 0.669E+01 -.108E+02 0.568E+02 -.834E+01 0.108E+02 -.257E+01 0.163E+01 -.609E-01 -.145E-02 0.455E-03 -.998E-03 0.541E+02 0.669E+01 0.108E+02 -.568E+02 -.834E+01 -.108E+02 0.257E+01 0.163E+01 0.609E-01 0.145E-02 0.455E-03 0.998E-03 0.711E+01 -.428E-06 -.538E+02 -.745E+01 0.107E-04 0.540E+02 0.344E+00 0.000E+00 -.241E+00 -.807E-03 -.855E-07 0.150E-02 -.711E+01 0.428E-06 0.538E+02 0.745E+01 -.107E-04 -.540E+02 -.344E+00 0.000E+00 0.241E+00 0.807E-03 0.855E-07 -.150E-02 0.356E+02 -.567E-06 0.708E+02 -.362E+02 0.744E-05 -.712E+02 0.574E+00 0.000E+00 0.463E+00 0.198E-02 -.603E-07 0.347E-02 -.356E+02 0.567E-06 -.708E+02 0.362E+02 -.744E-05 0.712E+02 -.574E+00 0.000E+00 -.463E+00 -.198E-02 0.603E-07 -.347E-02 0.208E+02 -.817E+02 0.320E+02 -.211E+02 0.819E+02 -.325E+02 0.250E+00 -.135E+00 0.404E+00 -.353E-02 0.198E-03 0.108E-02 -.208E+02 -.817E+02 -.320E+02 0.211E+02 0.819E+02 0.325E+02 -.250E+00 -.135E+00 -.404E+00 0.353E-02 0.198E-03 -.108E-02 -.208E+02 0.817E+02 -.320E+02 0.211E+02 -.819E+02 0.325E+02 -.250E+00 0.135E+00 -.404E+00 0.353E-02 -.198E-03 -.108E-02 0.208E+02 0.817E+02 0.320E+02 -.211E+02 -.819E+02 -.325E+02 0.250E+00 0.135E+00 0.404E+00 -.353E-02 -.198E-03 0.108E-02 0.215E+02 -.230E+03 0.102E+03 -.313E+02 0.266E+03 -.122E+03 0.985E+01 -.354E+02 0.203E+02 -.125E-03 -.176E-02 0.165E-02 -.215E+02 -.230E+03 -.102E+03 0.313E+02 0.266E+03 0.122E+03 -.985E+01 -.354E+02 -.203E+02 0.125E-03 -.176E-02 -.165E-02 -.215E+02 0.230E+03 -.102E+03 0.313E+02 -.266E+03 0.122E+03 -.985E+01 0.354E+02 -.203E+02 0.125E-03 0.176E-02 -.165E-02 0.215E+02 0.230E+03 0.102E+03 -.313E+02 -.266E+03 -.122E+03 0.985E+01 0.354E+02 0.203E+02 -.125E-03 0.176E-02 0.165E-02 0.114E+02 0.235E+03 0.111E+03 -.199E+02 -.271E+03 -.134E+03 0.846E+01 0.361E+02 0.223E+02 -.313E-02 -.130E-02 0.534E-03 -.114E+02 0.235E+03 -.111E+03 0.199E+02 -.271E+03 0.134E+03 -.846E+01 0.361E+02 -.223E+02 0.313E-02 -.130E-02 -.534E-03 -.114E+02 -.235E+03 -.111E+03 0.199E+02 0.271E+03 0.134E+03 -.846E+01 -.361E+02 -.223E+02 0.313E-02 0.130E-02 -.534E-03 0.114E+02 -.235E+03 0.111E+03 -.199E+02 0.271E+03 -.134E+03 0.846E+01 -.361E+02 0.223E+02 -.313E-02 0.130E-02 0.534E-03 0.369E+02 0.176E+02 -.234E+03 -.512E+02 -.198E+02 0.275E+03 0.143E+02 0.219E+01 -.409E+02 -.125E-02 0.642E-03 0.233E-03 -.369E+02 0.176E+02 0.234E+03 0.512E+02 -.198E+02 -.275E+03 -.143E+02 0.219E+01 0.409E+02 0.125E-02 0.642E-03 -.233E-03 -.369E+02 -.176E+02 0.234E+03 0.512E+02 0.198E+02 -.275E+03 -.143E+02 -.219E+01 0.409E+02 0.125E-02 -.642E-03 -.233E-03 0.369E+02 -.176E+02 -.234E+03 -.512E+02 0.198E+02 0.275E+03 0.143E+02 -.219E+01 -.409E+02 -.125E-02 -.642E-03 0.233E-03 -.117E+02 -.203E+03 0.979E+02 0.340E+01 0.237E+03 -.114E+03 0.837E+01 -.341E+02 0.162E+02 -.493E-02 0.510E-02 -.116E-02 0.117E+02 -.203E+03 -.979E+02 -.340E+01 0.237E+03 0.114E+03 -.837E+01 -.341E+02 -.162E+02 0.493E-02 0.510E-02 0.116E-02 0.117E+02 0.203E+03 -.979E+02 -.340E+01 -.237E+03 0.114E+03 -.837E+01 0.341E+02 -.162E+02 0.493E-02 -.510E-02 0.116E-02 -.117E+02 0.203E+03 0.979E+02 0.340E+01 -.237E+03 -.114E+03 0.837E+01 0.341E+02 0.162E+02 -.493E-02 -.510E-02 -.116E-02 0.472E+01 0.193E+03 0.103E+03 -.150E+02 -.225E+03 -.119E+03 0.104E+02 0.320E+02 0.157E+02 0.112E-02 0.331E-02 0.128E-02 -.472E+01 0.193E+03 -.103E+03 0.150E+02 -.225E+03 0.119E+03 -.104E+02 0.320E+02 -.157E+02 -.112E-02 0.331E-02 -.128E-02 -.472E+01 -.193E+03 -.103E+03 0.150E+02 0.225E+03 0.119E+03 -.104E+02 -.320E+02 -.157E+02 -.112E-02 -.331E-02 -.128E-02 0.472E+01 -.193E+03 0.103E+03 -.150E+02 0.225E+03 -.119E+03 0.104E+02 -.320E+02 0.157E+02 0.112E-02 -.331E-02 0.128E-02 0.232E+02 -.180E+02 -.224E+03 -.358E+02 0.199E+02 0.263E+03 0.126E+02 -.194E+01 -.390E+02 0.985E-03 0.169E-04 -.240E-02 -.232E+02 -.180E+02 0.224E+03 0.358E+02 0.199E+02 -.263E+03 -.126E+02 -.194E+01 0.390E+02 -.985E-03 0.169E-04 0.240E-02 -.232E+02 0.180E+02 0.224E+03 0.358E+02 -.199E+02 -.263E+03 -.126E+02 0.194E+01 0.390E+02 -.985E-03 -.169E-04 0.240E-02 0.232E+02 0.180E+02 -.224E+03 -.358E+02 -.199E+02 0.263E+03 0.126E+02 0.194E+01 -.390E+02 0.985E-03 -.169E-04 -.240E-02 -.246E+03 -.465E+02 -.145E+02 0.286E+03 0.528E+02 0.188E+02 -.403E+02 -.634E+01 -.428E+01 -.350E-03 0.440E-04 0.778E-03 0.246E+03 -.465E+02 0.145E+02 -.286E+03 0.528E+02 -.188E+02 0.403E+02 -.634E+01 0.428E+01 0.350E-03 0.440E-04 -.778E-03 0.246E+03 0.465E+02 0.145E+02 -.286E+03 -.528E+02 -.188E+02 0.403E+02 0.634E+01 0.428E+01 0.350E-03 -.440E-04 -.778E-03 -.246E+03 0.465E+02 -.145E+02 0.286E+03 -.528E+02 0.188E+02 -.403E+02 0.634E+01 -.428E+01 -.350E-03 -.440E-04 0.778E-03 -.281E+03 0.174E+02 -.140E+01 0.328E+03 -.193E+02 0.247E+01 -.470E+02 0.198E+01 -.111E+01 -.394E-02 0.362E-03 0.380E-03 0.281E+03 0.174E+02 0.140E+01 -.328E+03 -.193E+02 -.247E+01 0.470E+02 0.198E+01 0.111E+01 0.394E-02 0.362E-03 -.380E-03 0.281E+03 -.174E+02 0.140E+01 -.328E+03 0.193E+02 -.247E+01 0.470E+02 -.198E+01 0.111E+01 0.394E-02 -.362E-03 -.380E-03 -.281E+03 -.174E+02 -.140E+01 0.328E+03 0.193E+02 0.247E+01 -.470E+02 -.198E+01 -.111E+01 -.394E-02 -.362E-03 0.380E-03 -.125E+02 0.657E-05 -.124E+03 -.300E+01 0.222E-05 0.920E+02 0.155E+02 0.000E+00 0.316E+02 -.551E-02 -.832E-08 0.234E-02 0.125E+02 -.657E-05 0.124E+03 0.300E+01 -.222E-05 -.920E+02 -.155E+02 0.000E+00 -.316E+02 0.551E-02 0.832E-08 -.234E-02 -.922E+00 0.351E-05 -.109E+03 -.304E+01 -.453E-06 0.764E+02 0.400E+01 0.136E-19 0.330E+02 -.523E-02 0.350E-07 -.261E-02 0.922E+00 -.351E-05 0.109E+03 0.304E+01 0.453E-06 -.764E+02 -.400E+01 -.136E-19 -.330E+02 0.523E-02 -.350E-07 0.261E-02 0.279E+02 0.528E+02 -.239E+01 -.322E+02 -.210E+02 -.769E+01 0.432E+01 -.319E+02 0.101E+02 0.406E-03 0.193E-02 0.139E-02 -.279E+02 0.528E+02 0.239E+01 0.322E+02 -.210E+02 0.769E+01 -.432E+01 -.319E+02 -.101E+02 -.406E-03 0.193E-02 -.139E-02 -.279E+02 -.528E+02 0.239E+01 0.322E+02 0.210E+02 0.769E+01 -.432E+01 0.319E+02 -.101E+02 -.406E-03 -.193E-02 -.139E-02 0.279E+02 -.528E+02 -.239E+01 -.322E+02 0.210E+02 -.769E+01 0.432E+01 0.319E+02 0.101E+02 0.406E-03 -.193E-02 0.139E-02 0.198E+02 -.108E+03 0.155E+03 -.550E+02 0.101E+03 -.173E+03 0.351E+02 0.664E+01 0.181E+02 -.784E-03 0.157E-02 0.233E-02 -.198E+02 -.108E+03 -.155E+03 0.550E+02 0.101E+03 0.173E+03 -.351E+02 0.664E+01 -.181E+02 0.784E-03 0.157E-02 -.233E-02 -.198E+02 0.108E+03 -.155E+03 0.550E+02 -.101E+03 0.173E+03 -.351E+02 -.664E+01 -.181E+02 0.784E-03 -.157E-02 -.233E-02 0.198E+02 0.108E+03 0.155E+03 -.550E+02 -.101E+03 -.173E+03 0.351E+02 -.664E+01 0.181E+02 -.784E-03 -.157E-02 0.233E-02 0.210E+02 0.963E+02 0.125E+03 -.573E+02 -.829E+02 -.130E+03 0.364E+02 -.134E+02 0.462E+01 0.141E-02 0.269E-02 -.368E-02 -.210E+02 0.963E+02 -.125E+03 0.573E+02 -.829E+02 0.130E+03 -.364E+02 -.134E+02 -.462E+01 -.141E-02 0.269E-02 0.368E-02 -.210E+02 -.963E+02 -.125E+03 0.573E+02 0.829E+02 0.130E+03 -.364E+02 0.134E+02 -.462E+01 -.141E-02 -.269E-02 0.368E-02 0.210E+02 -.963E+02 0.125E+03 -.573E+02 0.829E+02 -.130E+03 0.364E+02 0.134E+02 0.462E+01 0.141E-02 -.269E-02 -.368E-02 -.173E+02 0.334E+02 -.279E+02 0.390E+02 -.115E+02 0.410E+02 -.217E+02 -.219E+02 -.131E+02 0.124E-02 -.165E-02 0.154E-02 0.173E+02 0.334E+02 0.279E+02 -.390E+02 -.115E+02 -.410E+02 0.217E+02 -.219E+02 0.131E+02 -.124E-02 -.165E-02 -.154E-02 0.173E+02 -.334E+02 0.279E+02 -.390E+02 0.115E+02 -.410E+02 0.217E+02 0.219E+02 0.131E+02 -.124E-02 0.165E-02 -.154E-02 -.173E+02 -.334E+02 -.279E+02 0.390E+02 0.115E+02 0.410E+02 -.217E+02 0.219E+02 -.131E+02 0.124E-02 0.165E-02 0.154E-02 0.351E+02 0.438E-05 -.538E+02 -.635E+02 -.104E-05 0.308E+02 0.284E+02 0.000E+00 0.229E+02 -.711E-03 0.310E-07 -.128E-02 -.351E+02 -.438E-05 0.538E+02 0.635E+02 0.104E-05 -.308E+02 -.284E+02 0.000E+00 -.229E+02 0.711E-03 -.310E-07 0.128E-02 -.744E+02 0.124E-05 -.335E+02 0.823E+02 0.109E-06 0.347E+02 -.791E+01 -.529E-22 -.109E+01 0.206E-04 -.114E-07 0.298E-04 0.744E+02 -.124E-05 0.335E+02 -.823E+02 -.109E-06 -.347E+02 0.791E+01 0.529E-22 0.109E+01 -.206E-04 0.114E-07 -.298E-04 0.276E+02 0.280E-06 -.959E+02 -.312E+02 0.435E-06 0.104E+03 0.365E+01 0.424E-21 -.767E+01 -.128E-03 -.754E-08 -.136E-03 -.276E+02 -.280E-06 0.959E+02 0.312E+02 -.435E-06 -.104E+03 -.365E+01 -.424E-21 0.767E+01 0.128E-03 0.754E-08 0.136E-03 -.534E+02 0.662E-06 -.392E+02 0.601E+02 0.427E-07 0.421E+02 -.675E+01 0.000E+00 -.287E+01 -.851E-03 0.178E-08 -.505E-03 0.534E+02 -.662E-06 0.392E+02 -.601E+02 -.427E-07 -.421E+02 0.675E+01 0.000E+00 0.287E+01 0.851E-03 -.178E-08 0.505E-03 0.484E+02 -.209E-06 -.895E+02 -.536E+02 0.149E-06 0.962E+02 0.523E+01 0.000E+00 -.663E+01 0.821E-04 0.117E-08 -.758E-03 -.484E+02 0.209E-06 0.895E+02 0.536E+02 -.149E-06 -.962E+02 -.523E+01 0.000E+00 0.663E+01 -.821E-04 -.117E-08 0.758E-03 -.348E+02 0.278E+02 -.495E+02 0.391E+02 -.297E+02 0.547E+02 -.430E+01 0.194E+01 -.522E+01 0.200E-04 0.125E-03 -.605E-04 0.348E+02 0.278E+02 0.495E+02 -.391E+02 -.297E+02 -.547E+02 0.430E+01 0.194E+01 0.522E+01 -.200E-04 0.125E-03 0.605E-04 0.348E+02 -.278E+02 0.495E+02 -.391E+02 0.297E+02 -.547E+02 0.430E+01 -.194E+01 0.522E+01 -.200E-04 -.125E-03 0.605E-04 -.348E+02 -.278E+02 -.495E+02 0.391E+02 0.297E+02 0.547E+02 -.430E+01 -.194E+01 -.522E+01 0.200E-04 -.125E-03 -.605E-04 0.424E+02 0.647E+02 0.195E+02 -.467E+02 -.708E+02 -.214E+02 0.426E+01 0.607E+01 0.192E+01 -.123E-03 0.238E-03 0.130E-03 -.424E+02 0.647E+02 -.195E+02 0.467E+02 -.708E+02 0.214E+02 -.426E+01 0.607E+01 -.192E+01 0.123E-03 0.238E-03 -.130E-03 -.424E+02 -.647E+02 -.195E+02 0.467E+02 0.708E+02 0.214E+02 -.426E+01 -.607E+01 -.192E+01 0.123E-03 -.238E-03 -.130E-03 0.424E+02 -.647E+02 0.195E+02 -.467E+02 0.708E+02 -.214E+02 0.426E+01 -.607E+01 0.192E+01 -.123E-03 -.238E-03 0.130E-03 -.627E+02 -.186E+02 0.470E+02 0.697E+02 0.183E+02 -.506E+02 -.697E+01 0.367E+00 0.361E+01 -.139E-03 0.263E-03 0.941E-04 0.627E+02 -.186E+02 -.470E+02 -.697E+02 0.183E+02 0.506E+02 0.697E+01 0.367E+00 -.361E+01 0.139E-03 0.263E-03 -.941E-04 0.627E+02 0.186E+02 -.470E+02 -.697E+02 -.183E+02 0.506E+02 0.697E+01 -.367E+00 -.361E+01 0.139E-03 -.263E-03 -.941E-04 -.627E+02 0.186E+02 0.470E+02 0.697E+02 -.183E+02 -.506E+02 -.697E+01 -.367E+00 0.361E+01 -.139E-03 -.263E-03 0.941E-04 -.192E+02 -.457E+02 -.241E+02 0.205E+02 0.492E+02 0.310E+02 -.129E+01 -.355E+01 -.690E+01 -.248E-03 0.310E-03 0.234E-03 0.192E+02 -.457E+02 0.241E+02 -.205E+02 0.492E+02 -.310E+02 0.129E+01 -.355E+01 0.690E+01 0.248E-03 0.310E-03 -.234E-03 0.192E+02 0.457E+02 0.241E+02 -.205E+02 -.492E+02 -.310E+02 0.129E+01 0.355E+01 0.690E+01 0.248E-03 -.310E-03 -.234E-03 -.192E+02 0.457E+02 -.241E+02 0.205E+02 -.492E+02 0.310E+02 -.129E+01 0.355E+01 -.690E+01 -.248E-03 -.310E-03 0.234E-03 -.536E+02 0.286E+02 0.654E+02 0.593E+02 -.295E+02 -.714E+02 -.572E+01 0.846E+00 0.605E+01 -.197E-03 0.525E-03 0.507E-04 0.536E+02 0.286E+02 -.654E+02 -.593E+02 -.295E+02 0.714E+02 0.572E+01 0.846E+00 -.605E+01 0.197E-03 0.525E-03 -.507E-04 0.536E+02 -.286E+02 -.654E+02 -.593E+02 0.295E+02 0.714E+02 0.572E+01 -.846E+00 -.605E+01 0.197E-03 -.525E-03 -.507E-04 -.536E+02 -.286E+02 0.654E+02 0.593E+02 0.295E+02 -.714E+02 -.572E+01 -.846E+00 0.605E+01 -.197E-03 -.525E-03 0.507E-04 -.287E+02 0.481E+02 -.231E+02 0.312E+02 -.519E+02 0.295E+02 -.245E+01 0.381E+01 -.646E+01 0.159E-03 0.266E-03 -.199E-04 0.287E+02 0.481E+02 0.231E+02 -.312E+02 -.519E+02 -.295E+02 0.245E+01 0.381E+01 0.646E+01 -.159E-03 0.266E-03 0.199E-04 0.287E+02 -.481E+02 0.231E+02 -.312E+02 0.519E+02 -.295E+02 0.245E+01 -.381E+01 0.646E+01 -.159E-03 -.266E-03 0.199E-04 -.287E+02 -.481E+02 -.231E+02 0.312E+02 0.519E+02 0.295E+02 -.245E+01 -.381E+01 -.646E+01 0.159E-03 -.266E-03 -.199E-04 -.274E+01 0.803E+02 -.228E+01 0.344E+01 -.881E+02 0.161E+01 -.730E+00 0.771E+01 0.663E+00 0.113E-03 0.239E-03 0.121E-03 0.274E+01 0.803E+02 0.228E+01 -.344E+01 -.881E+02 -.161E+01 0.730E+00 0.771E+01 -.663E+00 -.113E-03 0.239E-03 -.121E-03 0.274E+01 -.803E+02 0.228E+01 -.344E+01 0.881E+02 -.161E+01 0.730E+00 -.771E+01 -.663E+00 -.113E-03 -.239E-03 -.121E-03 -.274E+01 -.803E+02 -.228E+01 0.344E+01 0.881E+02 0.161E+01 -.730E+00 -.771E+01 0.663E+00 0.113E-03 -.239E-03 0.121E-03 0.467E+02 -.114E+02 0.215E+02 -.535E+02 0.132E+02 -.253E+02 0.679E+01 -.185E+01 0.379E+01 -.206E-03 0.222E-03 0.102E-03 -.467E+02 -.114E+02 -.215E+02 0.535E+02 0.132E+02 0.253E+02 -.679E+01 -.185E+01 -.379E+01 0.206E-03 0.222E-03 -.102E-03 -.467E+02 0.114E+02 -.215E+02 0.535E+02 -.132E+02 0.253E+02 -.679E+01 0.185E+01 -.379E+01 0.206E-03 -.222E-03 -.102E-03 0.467E+02 0.114E+02 0.215E+02 -.535E+02 -.132E+02 -.253E+02 0.679E+01 0.185E+01 0.379E+01 -.206E-03 -.222E-03 0.102E-03 -.595E+02 0.451E-06 0.152E+02 0.666E+02 -.125E-05 -.177E+02 -.710E+01 -.424E-21 0.245E+01 -.114E-03 0.120E-07 -.128E-03 0.595E+02 -.451E-06 -.152E+02 -.666E+02 0.125E-05 0.177E+02 0.710E+01 0.424E-21 -.245E+01 0.114E-03 -.120E-07 0.128E-03 0.132E+02 -.944E-07 -.803E+02 -.136E+02 -.992E-07 0.885E+02 0.397E+00 0.424E-21 -.815E+01 -.335E-03 0.731E-08 0.514E-03 -.132E+02 0.944E-07 0.803E+02 0.136E+02 0.992E-07 -.885E+02 -.397E+00 -.424E-21 0.815E+01 0.335E-03 -.731E-08 -.514E-03 ----------------------------------------------------------------------------------------------- 0.145E-10 0.136E-10 0.561E-10 0.108E-12 0.364E-12 0.355E-12 0.258E-13 0.289E-14 0.142E-13 0.102E-11 0.782E-11 0.285E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44901 -0.00000 3.86930 0.003100 0.000000 -0.000910 5.53683 -0.00000 5.48555 -0.003100 -0.000000 0.000910 2.91344 -0.00000 8.86812 0.002209 -0.000000 0.005889 16.07240 -0.00000 0.48672 -0.002209 0.000000 -0.005889 23.02870 4.92718 7.78060 -0.002398 -0.001506 0.006587 15.88224 4.92718 1.32701 0.002398 -0.001506 -0.006587 5.91970 3.09101 1.45063 0.002398 0.001506 -0.006587 13.06615 3.09101 7.90421 -0.002398 0.001506 0.006587 9.49292 -0.00000 4.67742 -0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51165 4.00909 4.73923 -0.000000 0.000000 -0.000000 14.47420 4.00909 4.61561 -0.000000 0.000000 0.000000 19.72556 4.01465 2.13049 0.011539 -0.007190 -0.001711 19.18538 4.01465 6.97712 -0.011539 -0.007190 0.001711 9.22283 4.00353 7.10074 -0.011539 0.007190 0.001711 9.76301 4.00353 2.25411 0.011539 0.007190 -0.001711 21.35482 5.26921 4.69668 0.017459 0.004816 0.003717 17.55612 5.26921 4.41093 -0.017459 0.004816 -0.003717 7.59357 2.74898 4.53455 -0.017459 -0.004816 -0.003717 11.39227 2.74898 4.82030 0.017459 -0.004816 0.003717 17.05814 2.75394 9.27163 -0.012988 0.012374 -0.035244 21.85280 2.75394 -0.16402 0.012988 0.012374 0.035244 11.89025 5.26425 -0.04040 0.012988 -0.012374 0.035244 7.09559 5.26425 9.39525 -0.012988 -0.012374 -0.035244 3.93202 -0.00000 2.53593 0.000631 0.000000 0.003142 15.05382 -0.00000 6.81892 -0.000631 0.000000 -0.003142 2.23161 -0.00000 5.75433 0.010399 0.000000 0.014423 16.75423 -0.00000 3.60052 -0.010399 -0.000000 -0.014423 23.46374 6.22159 0.99906 -0.001557 0.003025 -0.012138 15.44720 6.22159 8.10855 0.001557 0.003025 0.012138 5.48465 1.79659 8.23217 0.001557 -0.003025 0.012138 13.50119 1.79659 1.12267 -0.001557 -0.003025 -0.012138 20.45564 3.86544 8.56373 0.001598 -0.009806 -0.010495 18.45531 3.86544 0.54388 -0.001598 -0.009806 0.010495 8.49276 4.15275 0.66749 -0.001598 0.009806 0.010495 10.49309 4.15275 8.68735 0.001598 0.009806 -0.010495 20.95341 4.16448 3.79892 0.004329 0.009937 -0.009372 17.95753 4.16448 5.30869 -0.004329 0.009937 0.009372 7.99498 3.85370 5.43231 -0.004329 -0.009937 0.009372 10.99086 3.85370 3.92254 0.004329 -0.009937 -0.009372 20.76954 5.07659 6.03786 -0.015251 0.008556 0.024810 18.14140 5.07659 3.06974 0.015251 0.008556 -0.024810 8.17885 2.94159 3.19336 0.015251 -0.008556 -0.024810 10.80699 2.94159 6.16148 -0.015251 -0.008556 0.024810 20.91180 6.58556 4.11166 0.006638 -0.027721 0.011040 17.99914 6.58556 4.99595 -0.006638 -0.027721 -0.011040 8.03659 1.43263 5.11957 -0.006638 0.027721 -0.011040 10.94925 1.43263 4.23527 0.006638 0.027721 0.011040 20.39017 1.45263 8.86509 0.000293 0.003180 -0.014967 18.52077 1.45263 0.24252 -0.000293 0.003180 0.014967 8.55822 6.56555 0.36614 -0.000293 -0.003180 0.014967 10.42762 6.56555 8.98871 0.000293 -0.003180 -0.014967 21.31779 2.96085 1.21227 -0.007088 -0.002559 0.003214 17.59315 2.96085 7.89533 0.007088 -0.002559 -0.003214 7.63060 5.05734 8.01895 0.007088 0.002559 -0.003214 11.35524 5.05734 1.33589 -0.007088 0.002559 0.003214 22.84175 5.34129 4.80725 -0.008053 -0.002500 -0.014243 16.06919 5.34129 4.30036 0.008053 -0.002500 0.014243 6.10664 2.67689 4.42398 0.008053 0.002500 0.014243 12.87920 2.67689 4.93087 -0.008053 0.002500 -0.014243 3.39725 2.68881 0.10218 0.007257 0.002399 -0.008299 15.58859 2.68881 9.25266 -0.007257 0.002399 0.008299 25.55114 5.32938 9.12905 -0.007257 -0.002399 0.008299 13.35980 5.32938 -0.02144 0.007257 -0.002399 -0.008299 0.78251 -0.00000 1.92334 0.010550 0.000000 -0.010766 18.20333 -0.00000 7.43150 -0.010550 0.000000 0.010766 10.00914 -0.00000 6.63962 0.026333 -0.000000 0.016454 8.97670 -0.00000 2.71523 -0.026333 0.000000 -0.016454 3.64737 2.72595 6.11108 0.005088 0.011796 0.017599 15.33847 2.72595 3.24376 -0.005088 0.011796 -0.017599 25.30102 5.29223 3.12015 -0.005088 -0.011796 -0.017599 13.60992 5.29223 5.98746 0.005088 -0.011796 0.017599 20.45913 5.83768 1.46733 -0.010605 -0.002026 -0.009775 18.45181 5.83768 7.64027 0.010605 -0.002026 0.009775 8.48927 2.18051 7.76389 0.010605 0.002026 0.009775 10.49658 2.18051 1.59095 -0.010605 0.002026 -0.009775 19.81761 2.16942 6.23215 0.028865 0.011557 0.010900 19.09333 2.16942 2.87546 -0.028865 0.011557 -0.010900 9.13078 5.84876 2.99908 -0.028865 -0.011557 -0.010900 9.85506 5.84876 6.35577 0.028865 -0.011557 0.010900 3.61431 3.00318 3.18816 -0.017227 0.029521 -0.002120 15.37153 3.00318 6.16669 0.017227 0.029521 0.002120 25.33408 5.01500 6.04307 0.017227 -0.029521 0.002120 13.57686 5.01500 3.06454 -0.017227 -0.029521 -0.002120 12.26963 -0.00000 7.94197 0.012587 0.000000 -0.011908 6.71621 -0.00000 1.41288 -0.012587 0.000000 0.011908 1.75513 -0.00000 2.07346 -0.016773 0.000000 0.009089 17.23071 -0.00000 7.28139 0.016773 0.000000 -0.009089 0.37649 -0.00000 2.80569 -0.030047 0.000000 0.014164 18.60935 -0.00000 6.54916 0.030047 0.000000 -0.014164 10.92350 -0.00000 7.04448 -0.011808 0.000000 -0.000943 8.06235 -0.00000 2.31036 0.011808 0.000000 0.000943 9.41136 -0.00000 7.40546 -0.001583 0.000000 0.000160 9.57448 -0.00000 1.94939 0.001583 -0.000000 -0.000160 4.25687 2.42616 6.85347 -0.004709 0.005774 -0.011607 14.72897 2.42616 2.50137 0.004709 0.005774 0.011607 24.69152 5.59203 2.37775 0.004709 -0.005774 0.011607 14.21942 5.59203 6.72986 -0.004709 -0.005774 -0.011607 3.10965 1.92749 5.87286 0.002753 -0.005530 0.005097 15.87619 1.92749 3.48198 -0.002753 -0.005530 -0.005097 25.83874 6.09069 3.35836 -0.002753 0.005530 -0.005097 13.07220 6.09069 5.74924 0.002753 0.005530 0.005097 21.34721 5.79429 1.03485 -0.000836 -0.000713 0.008511 17.56373 5.79429 8.07276 0.000836 -0.000713 -0.008511 7.60118 2.22390 8.19638 0.000836 0.000713 -0.008511 11.38466 2.22390 1.15846 -0.000836 0.000713 0.008511 20.64410 6.28013 2.33147 -0.000181 -0.002394 0.004458 18.26684 6.28013 6.77614 0.000181 -0.002394 -0.004458 8.30429 1.73805 6.89976 0.000181 0.002394 -0.004458 10.68155 1.73805 2.45509 -0.000181 0.002394 0.004458 20.50024 2.06802 5.54314 -0.006558 0.014151 -0.001145 18.41070 2.06802 3.56447 0.006558 0.014151 0.001145 8.44815 5.95017 3.68809 0.006558 -0.014151 0.001145 10.53769 5.95017 5.66676 -0.006558 -0.014151 -0.001145 20.14852 1.68992 7.03111 0.002401 0.002142 -0.020833 18.76242 1.68992 2.07650 -0.002401 0.002142 0.020833 8.79987 6.32827 2.20012 -0.002401 -0.002142 0.020833 10.18597 6.32827 7.15472 0.002401 -0.002142 -0.020833 3.69839 2.02227 3.09801 -0.000082 -0.024846 0.001905 15.28746 2.02227 6.25683 0.000082 -0.024846 -0.001905 25.25001 5.99592 6.13321 0.000082 0.024846 -0.001905 13.66093 5.99592 2.97440 -0.000082 0.024846 0.001905 22.69918 3.21892 2.47029 0.009307 -0.010307 0.004915 16.21176 3.21892 6.63732 -0.009307 -0.010307 -0.004915 6.24921 4.79927 6.76094 -0.009307 0.010307 -0.004915 12.73663 4.79927 2.59391 0.009307 0.010307 0.004915 13.21655 -0.00000 7.64612 0.010046 -0.000000 -0.018002 5.76929 -0.00000 1.70873 -0.010046 0.000000 0.018002 12.24846 -0.00000 8.92222 -0.008060 -0.000000 0.010126 6.73738 -0.00000 0.43263 0.008060 0.000000 -0.010126 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8325705451 eV energy without entropy= -689.8325705451 energy(sigma->0) = -689.83257055 d Force = 0.5120671E-03[ 0.121E-03, 0.903E-03] d Energy = 0.4764322E-03 0.356E-04 d Force =-0.1024771E+01[-0.102E+01,-0.102E+01] d Ewald =-0.1337863E+01 0.313E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.5096337E-03 (-0.9599947E-02) number of electron 560.0000008 magnetization augmentation part 35.0885375 magnetization free energy = -0.677535714883E+03 energy without entropy= -0.677535714883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2083215E-03 (-0.2442480E-03) number of electron 560.0000008 magnetization augmentation part 35.0873421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9300 0.9300 free energy = -0.677535923204E+03 energy without entropy= -0.677535923204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1394700E-04 (-0.5388518E-05) number of electron 560.0000008 magnetization augmentation part 35.0872555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4802 1.0461 1.9143 free energy = -0.677535909257E+03 energy without entropy= -0.677535909257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4090914E-05 (-0.3982777E-05) number of electron 560.0000008 magnetization augmentation part 35.0872555 magnetization free energy = -0.677535905167E+03 energy without entropy= -0.677535905167E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5524 2 -35.5524 3 -35.1934 4 -35.1934 5 -35.0996 6 -35.0996 7 -35.0996 8 -35.0996 9 -39.1461 10 -39.2184 11 -39.0861 12 -39.0861 13 -39.0833 14 -39.0833 15 -39.0833 16 -39.0833 17 -95.1552 18 -95.1552 19 -95.1552 20 -95.1552 21 -94.8858 22 -94.8858 23 -94.8858 24 -94.8858 25 -93.8954 26 -93.8954 27 -93.3831 28 -93.3831 29 -93.2616 30 -93.2616 31 -93.2616 32 -93.2616 33 -74.4523 34 -74.4523 35 -74.4523 36 -74.4523 37 -74.6471 38 -74.6471 39 -74.6471 40 -74.6471 41 -74.6419 42 -74.6419 43 -74.6419 44 -74.6419 45 -74.8349 46 -74.8349 47 -74.8349 48 -74.8349 49 -74.6404 50 -74.6404 51 -74.6404 52 -74.6404 53 -74.5343 54 -74.5343 55 -74.5343 56 -74.5343 57 -74.7254 58 -74.7254 59 -74.7254 60 -74.7254 61 -74.2101 62 -74.2101 63 -74.2101 64 -74.2101 65 -75.2168 66 -75.2168 67 -74.9085 68 -74.9085 69 -75.1279 70 -75.1279 71 -75.1279 72 -75.1279 73 -74.8914 74 -74.8914 75 -74.8914 76 -74.8914 77 -75.3052 78 -75.3052 79 -75.3052 80 -75.3052 81 -75.1716 82 -75.1716 83 -75.1716 84 -75.1716 85 -75.0827 86 -75.0827 87 -38.7333 88 -38.7333 89 -39.1092 90 -39.1092 91 -38.0540 92 -38.0540 93 -38.9889 94 -38.9889 95 -38.2757 96 -38.2757 97 -38.2757 98 -38.2757 99 -38.5996 100 -38.5996 101 -38.5996 102 -38.5996 103 -38.2938 104 -38.2938 105 -38.2938 106 -38.2938 107 -38.5279 108 -38.5279 109 -38.5279 110 -38.5279 111 -39.0635 112 -39.0635 113 -39.0635 114 -39.0635 115 -38.7398 116 -38.7398 117 -38.7398 118 -38.7398 119 -38.6625 120 -38.6625 121 -38.6625 122 -38.6625 123 -38.5202 124 -38.5201 125 -38.5202 126 -38.5201 127 -38.5922 128 -38.5922 129 -38.7527 130 -38.7527 E-fermi : -0.2789 XC(G=0): -8.5165 alpha+bet : -7.6889 Fermi energy: -0.2788679206 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2682 2.00000 2 -28.2682 2.00000 3 -27.9259 2.00000 4 -27.9258 2.00000 5 -27.8274 2.00000 6 -27.8273 2.00000 7 -27.8213 2.00000 8 -27.8213 2.00000 9 -23.5729 2.00000 10 -23.5641 2.00000 11 -23.5083 2.00000 12 -23.5053 2.00000 13 -23.2919 2.00000 14 -23.2861 2.00000 15 -23.2307 2.00000 16 -23.2262 2.00000 17 -20.0872 2.00000 18 -20.0653 2.00000 19 -20.0122 2.00000 20 -19.9968 2.00000 21 -19.9558 2.00000 22 -19.9314 2.00000 23 -19.9281 2.00000 24 -19.9261 2.00000 25 -19.8468 2.00000 26 -19.8403 2.00000 27 -19.8390 2.00000 28 -19.8292 2.00000 29 -19.7356 2.00000 30 -19.7323 2.00000 31 -19.7090 2.00000 32 -19.7040 2.00000 33 -19.6966 2.00000 34 -19.6837 2.00000 35 -19.6758 2.00000 36 -19.6726 2.00000 37 -19.4378 2.00000 38 -19.3978 2.00000 39 -19.3876 2.00000 40 -19.3802 2.00000 41 -19.3396 2.00000 42 -19.3381 2.00000 43 -19.3221 2.00000 44 -19.3174 2.00000 45 -19.2990 2.00000 46 -19.2971 2.00000 47 -19.2440 2.00000 48 -19.2354 2.00000 49 -19.2160 2.00000 50 -19.1733 2.00000 51 -19.1371 2.00000 52 -19.1129 2.00000 53 -19.1085 2.00000 54 -19.0991 2.00000 55 -19.0518 2.00000 56 -19.0517 2.00000 57 -19.0489 2.00000 58 -19.0349 2.00000 59 -18.9958 2.00000 60 -18.9754 2.00000 61 -18.9375 2.00000 62 -18.9136 2.00000 63 -13.5434 2.00000 64 -13.5420 2.00000 65 -13.0089 2.00000 66 -13.0031 2.00000 67 -12.9545 2.00000 68 -12.9517 2.00000 69 -12.8729 2.00000 70 -12.8697 2.00000 71 -11.7700 2.00000 72 -11.7700 2.00000 73 -11.7672 2.00000 74 -11.7655 2.00000 75 -11.7415 2.00000 76 -11.7413 2.00000 77 -11.4579 2.00000 78 -11.4545 2.00000 79 -11.4286 2.00000 80 -11.4249 2.00000 81 -11.4193 2.00000 82 -11.4183 2.00000 83 -11.3994 2.00000 84 -11.3942 2.00000 85 -11.3703 2.00000 86 -11.3662 2.00000 87 -11.3411 2.00000 88 -11.3373 2.00000 89 -11.3146 2.00000 90 -11.3115 2.00000 91 -11.3105 2.00000 92 -11.3104 2.00000 93 -11.2993 2.00000 94 -11.2978 2.00000 95 -9.6232 2.00000 96 -9.4553 2.00000 97 -9.4187 2.00000 98 -9.2797 2.00000 99 -9.2507 2.00000 100 -9.0410 2.00000 101 -9.0312 2.00000 102 -8.8788 2.00000 103 -8.1224 2.00000 104 -8.0026 2.00000 105 -7.9013 2.00000 106 -7.8892 2.00000 107 -7.8570 2.00000 108 -7.8558 2.00000 109 -7.7971 2.00000 110 -7.7945 2.00000 111 -7.7537 2.00000 112 -7.6853 2.00000 113 -7.6670 2.00000 114 -7.6516 2.00000 115 -7.6129 2.00000 116 -7.5866 2.00000 117 -7.5773 2.00000 118 -7.5532 2.00000 119 -7.5072 2.00000 120 -7.5038 2.00000 121 -7.4372 2.00000 122 -7.3584 2.00000 123 -7.3538 2.00000 124 -7.2354 2.00000 125 -7.1567 2.00000 126 -7.1547 2.00000 127 -7.1225 2.00000 128 -7.0568 2.00000 129 -6.9470 2.00000 130 -6.9083 2.00000 131 -6.8095 2.00000 132 -6.8023 2.00000 133 -6.7606 2.00000 134 -6.7501 2.00000 135 -6.7004 2.00000 136 -6.6605 2.00000 137 -6.5693 2.00000 138 -6.5445 2.00000 139 -6.5398 2.00000 140 -6.4239 2.00000 141 -6.4128 2.00000 142 -6.3995 2.00000 143 -6.2736 2.00000 144 -6.2662 2.00000 145 -6.1197 2.00000 146 -6.1157 2.00000 147 -5.9261 2.00000 148 -5.8866 2.00000 149 -5.5293 2.00000 150 -5.4896 2.00000 151 -5.3591 2.00000 152 -5.3401 2.00000 153 -5.1239 2.00000 154 -5.0769 2.00000 155 -5.0660 2.00000 156 -5.0067 2.00000 157 -5.0009 2.00000 158 -4.8415 2.00000 159 -4.7338 2.00000 160 -4.7129 2.00000 161 -4.7025 2.00000 162 -4.6107 2.00000 163 -4.5818 2.00000 164 -4.5415 2.00000 165 -4.5086 2.00000 166 -4.4794 2.00000 167 -4.3279 2.00000 168 -4.3126 2.00000 169 -3.9595 2.00000 170 -3.8785 2.00000 171 -3.8489 2.00000 172 -3.8060 2.00000 173 -3.7801 2.00000 174 -3.7577 2.00000 175 -3.6745 2.00000 176 -3.6425 2.00000 177 -3.6369 2.00000 178 -3.6097 2.00000 179 -3.5678 2.00000 180 -3.5201 2.00000 181 -3.4330 2.00000 182 -3.4321 2.00000 183 -3.4299 2.00000 184 -3.4011 2.00000 185 -3.3612 2.00000 186 -3.3463 2.00000 187 -3.3159 2.00000 188 -3.2888 2.00000 189 -3.2877 2.00000 190 -3.2643 2.00000 191 -3.2012 2.00000 192 -3.1585 2.00000 193 -3.1372 2.00000 194 -3.1147 2.00000 195 -3.0841 2.00000 196 -3.0078 2.00000 197 -3.0066 2.00000 198 -2.9880 2.00000 199 -2.9712 2.00000 200 -2.9198 2.00000 201 -2.9051 2.00000 202 -2.8270 2.00000 203 -2.7768 2.00000 204 -2.7660 2.00000 205 -2.7558 2.00000 206 -2.7308 2.00000 207 -2.7068 2.00000 208 -2.6892 2.00000 209 -2.5742 2.00000 210 -2.5588 2.00000 211 -2.4608 2.00000 212 -2.4306 2.00000 213 -2.4227 2.00000 214 -2.4171 2.00000 215 -2.3462 2.00000 216 -2.3296 2.00000 217 -2.3186 2.00000 218 -2.2711 2.00000 219 -2.2405 2.00000 220 -2.1793 2.00000 221 -2.1096 2.00000 222 -2.1033 2.00000 223 -2.0926 2.00000 224 -1.9720 2.00000 225 -1.9675 2.00000 226 -1.9545 2.00000 227 -1.9408 2.00000 228 -1.9256 2.00000 229 -1.7153 2.00000 230 -1.7116 2.00000 231 -1.7027 2.00000 232 -1.6870 2.00000 233 -1.6525 2.00000 234 -1.6512 2.00000 235 -1.5717 2.00000 236 -1.5439 2.00000 237 -1.4616 2.00000 238 -1.4477 2.00000 239 -1.4453 2.00000 240 -1.3740 2.00000 241 -1.3429 2.00000 242 -1.3402 2.00000 243 -1.3320 2.00000 244 -1.3301 2.00000 245 -1.3071 2.00000 246 -1.2621 2.00000 247 -1.2521 2.00000 248 -1.2360 2.00000 249 -1.2308 2.00000 250 -1.1982 2.00000 251 -1.1679 2.00000 252 -1.1471 2.00000 253 -1.1395 2.00000 254 -1.1083 2.00000 255 -1.1056 2.00000 256 -1.0942 2.00000 257 -1.0738 2.00000 258 -1.0675 2.00000 259 -1.0638 2.00000 260 -1.0478 2.00000 261 -1.0246 2.00000 262 -1.0161 2.00000 263 -1.0082 2.00000 264 -1.0080 2.00000 265 -1.0044 2.00000 266 -0.9901 2.00000 267 -0.9393 2.00000 268 -0.9246 2.00000 269 -0.9040 2.00000 270 -0.8844 2.00000 271 -0.8433 2.00000 272 -0.8416 2.00000 273 -0.8368 2.00000 274 -0.8178 2.00000 275 -0.7457 2.00000 276 -0.7395 2.00000 277 -0.7247 2.00000 278 -0.7147 2.00000 279 -0.5291 2.00000 280 -0.5191 2.00000 281 4.4296 0.00000 282 5.5654 0.00000 283 5.7379 0.00000 284 6.0714 0.00000 285 6.1726 0.00000 286 6.3258 0.00000 287 6.3984 0.00000 288 6.4378 0.00000 289 6.5863 0.00000 290 6.6948 0.00000 291 6.7821 0.00000 292 6.8792 0.00000 293 6.9441 0.00000 294 6.9716 0.00000 295 7.1156 0.00000 296 7.1159 0.00000 297 7.1268 0.00000 298 7.2209 0.00000 299 7.3279 0.00000 300 7.4249 0.00000 301 7.4557 0.00000 302 7.4860 0.00000 303 7.5282 0.00000 304 7.5504 0.00000 305 7.5519 0.00000 306 7.5679 0.00000 307 7.5830 0.00000 308 7.7004 0.00000 309 7.7067 0.00000 310 7.7561 0.00000 311 7.7884 0.00000 312 7.7895 0.00000 313 7.8279 0.00000 314 7.9139 0.00000 315 7.9186 0.00000 316 7.9208 0.00000 317 7.9549 0.00000 318 7.9607 0.00000 319 7.9876 0.00000 320 8.0208 0.00000 321 8.0411 0.00000 322 8.0602 0.00000 323 8.1077 0.00000 324 8.1714 0.00000 325 8.2203 0.00000 326 8.2290 0.00000 327 8.2294 0.00000 328 8.2735 0.00000 329 8.3398 0.00000 330 8.3729 0.00000 331 8.4150 0.00000 332 8.4553 0.00000 333 8.4713 0.00000 334 8.4883 0.00000 335 8.4887 0.00000 336 8.5260 0.00000 337 8.5648 0.00000 338 8.5751 0.00000 339 8.6586 0.00000 340 8.6793 0.00000 341 8.6930 0.00000 342 8.7155 0.00000 343 8.7375 0.00000 344 8.7619 0.00000 345 8.7673 0.00000 346 8.8266 0.00000 347 8.8478 0.00000 348 8.8865 0.00000 349 8.9056 0.00000 350 8.9891 0.00000 351 8.9995 0.00000 352 9.0150 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2682 2.00000 2 -28.2682 2.00000 3 -27.9258 2.00000 4 -27.9258 2.00000 5 -27.8274 2.00000 6 -27.8273 2.00000 7 -27.8213 2.00000 8 -27.8213 2.00000 9 -23.5722 2.00000 10 -23.5649 2.00000 11 -23.5091 2.00000 12 -23.5045 2.00000 13 -23.2923 2.00000 14 -23.2857 2.00000 15 -23.2303 2.00000 16 -23.2266 2.00000 17 -20.0871 2.00000 18 -20.0647 2.00000 19 -20.0125 2.00000 20 -19.9983 2.00000 21 -19.9525 2.00000 22 -19.9316 2.00000 23 -19.9280 2.00000 24 -19.9272 2.00000 25 -19.8489 2.00000 26 -19.8411 2.00000 27 -19.8368 2.00000 28 -19.8298 2.00000 29 -19.7342 2.00000 30 -19.7335 2.00000 31 -19.7125 2.00000 32 -19.7011 2.00000 33 -19.6940 2.00000 34 -19.6837 2.00000 35 -19.6797 2.00000 36 -19.6703 2.00000 37 -19.4358 2.00000 38 -19.3980 2.00000 39 -19.3898 2.00000 40 -19.3811 2.00000 41 -19.3438 2.00000 42 -19.3340 2.00000 43 -19.3204 2.00000 44 -19.3197 2.00000 45 -19.2991 2.00000 46 -19.2946 2.00000 47 -19.2507 2.00000 48 -19.2320 2.00000 49 -19.2082 2.00000 50 -19.1789 2.00000 51 -19.1358 2.00000 52 -19.1131 2.00000 53 -19.1081 2.00000 54 -19.1002 2.00000 55 -19.0524 2.00000 56 -19.0513 2.00000 57 -19.0490 2.00000 58 -19.0342 2.00000 59 -18.9958 2.00000 60 -18.9752 2.00000 61 -18.9375 2.00000 62 -18.9138 2.00000 63 -13.5427 2.00000 64 -13.5427 2.00000 65 -13.0064 2.00000 66 -13.0058 2.00000 67 -12.9533 2.00000 68 -12.9529 2.00000 69 -12.8714 2.00000 70 -12.8710 2.00000 71 -11.7703 2.00000 72 -11.7699 2.00000 73 -11.7667 2.00000 74 -11.7660 2.00000 75 -11.7414 2.00000 76 -11.7414 2.00000 77 -11.4564 2.00000 78 -11.4563 2.00000 79 -11.4282 2.00000 80 -11.4279 2.00000 81 -11.4174 2.00000 82 -11.4171 2.00000 83 -11.3974 2.00000 84 -11.3973 2.00000 85 -11.3681 2.00000 86 -11.3680 2.00000 87 -11.3392 2.00000 88 -11.3391 2.00000 89 -11.3135 2.00000 90 -11.3131 2.00000 91 -11.3105 2.00000 92 -11.3104 2.00000 93 -11.2985 2.00000 94 -11.2985 2.00000 95 -9.6106 2.00000 96 -9.4899 2.00000 97 -9.4028 2.00000 98 -9.2883 2.00000 99 -9.2119 2.00000 100 -9.0944 2.00000 101 -8.9968 2.00000 102 -8.8860 2.00000 103 -8.1142 2.00000 104 -8.0038 2.00000 105 -7.9485 2.00000 106 -7.8638 2.00000 107 -7.8512 2.00000 108 -7.8431 2.00000 109 -7.7972 2.00000 110 -7.7965 2.00000 111 -7.7339 2.00000 112 -7.7289 2.00000 113 -7.6305 2.00000 114 -7.6251 2.00000 115 -7.6139 2.00000 116 -7.6010 2.00000 117 -7.5765 2.00000 118 -7.5704 2.00000 119 -7.5085 2.00000 120 -7.4996 2.00000 121 -7.4257 2.00000 122 -7.3741 2.00000 123 -7.3114 2.00000 124 -7.2486 2.00000 125 -7.1984 2.00000 126 -7.1513 2.00000 127 -7.1259 2.00000 128 -7.1175 2.00000 129 -6.8910 2.00000 130 -6.8790 2.00000 131 -6.8409 2.00000 132 -6.8024 2.00000 133 -6.7536 2.00000 134 -6.7087 2.00000 135 -6.7038 2.00000 136 -6.6582 2.00000 137 -6.6022 2.00000 138 -6.5677 2.00000 139 -6.5189 2.00000 140 -6.4290 2.00000 141 -6.4100 2.00000 142 -6.4002 2.00000 143 -6.2699 2.00000 144 -6.2678 2.00000 145 -6.1261 2.00000 146 -6.1074 2.00000 147 -5.9181 2.00000 148 -5.8950 2.00000 149 -5.5160 2.00000 150 -5.4985 2.00000 151 -5.3784 2.00000 152 -5.3365 2.00000 153 -5.1045 2.00000 154 -5.0895 2.00000 155 -5.0651 2.00000 156 -5.0203 2.00000 157 -4.9262 2.00000 158 -4.8984 2.00000 159 -4.7351 2.00000 160 -4.7328 2.00000 161 -4.6387 2.00000 162 -4.6166 2.00000 163 -4.5798 2.00000 164 -4.5645 2.00000 165 -4.5072 2.00000 166 -4.4968 2.00000 167 -4.3350 2.00000 168 -4.3096 2.00000 169 -3.9698 2.00000 170 -3.8932 2.00000 171 -3.8284 2.00000 172 -3.8041 2.00000 173 -3.7777 2.00000 174 -3.7480 2.00000 175 -3.6946 2.00000 176 -3.6791 2.00000 177 -3.6057 2.00000 178 -3.5999 2.00000 179 -3.5704 2.00000 180 -3.5427 2.00000 181 -3.4372 2.00000 182 -3.4305 2.00000 183 -3.4078 2.00000 184 -3.3883 2.00000 185 -3.3454 2.00000 186 -3.3440 2.00000 187 -3.3230 2.00000 188 -3.3143 2.00000 189 -3.2752 2.00000 190 -3.2600 2.00000 191 -3.2112 2.00000 192 -3.1354 2.00000 193 -3.1302 2.00000 194 -3.1020 2.00000 195 -3.0803 2.00000 196 -3.0501 2.00000 197 -3.0426 2.00000 198 -3.0038 2.00000 199 -2.9508 2.00000 200 -2.8989 2.00000 201 -2.8636 2.00000 202 -2.8515 2.00000 203 -2.7635 2.00000 204 -2.7632 2.00000 205 -2.7436 2.00000 206 -2.7359 2.00000 207 -2.7081 2.00000 208 -2.6938 2.00000 209 -2.5836 2.00000 210 -2.5519 2.00000 211 -2.4533 2.00000 212 -2.4505 2.00000 213 -2.4015 2.00000 214 -2.3951 2.00000 215 -2.3573 2.00000 216 -2.3289 2.00000 217 -2.3218 2.00000 218 -2.3009 2.00000 219 -2.2558 2.00000 220 -2.1517 2.00000 221 -2.1229 2.00000 222 -2.0947 2.00000 223 -2.0834 2.00000 224 -1.9767 2.00000 225 -1.9730 2.00000 226 -1.9521 2.00000 227 -1.9475 2.00000 228 -1.9325 2.00000 229 -1.7153 2.00000 230 -1.7123 2.00000 231 -1.6892 2.00000 232 -1.6777 2.00000 233 -1.6685 2.00000 234 -1.6213 2.00000 235 -1.5642 2.00000 236 -1.5620 2.00000 237 -1.4724 2.00000 238 -1.4657 2.00000 239 -1.4277 2.00000 240 -1.3685 2.00000 241 -1.3665 2.00000 242 -1.3422 2.00000 243 -1.3146 2.00000 244 -1.3130 2.00000 245 -1.3039 2.00000 246 -1.2762 2.00000 247 -1.2608 2.00000 248 -1.2458 2.00000 249 -1.2202 2.00000 250 -1.1888 2.00000 251 -1.1778 2.00000 252 -1.1509 2.00000 253 -1.1411 2.00000 254 -1.1357 2.00000 255 -1.1027 2.00000 256 -1.0996 2.00000 257 -1.0827 2.00000 258 -1.0577 2.00000 259 -1.0560 2.00000 260 -1.0344 2.00000 261 -1.0329 2.00000 262 -1.0099 2.00000 263 -0.9997 2.00000 264 -0.9981 2.00000 265 -0.9774 2.00000 266 -0.9615 2.00000 267 -0.9524 2.00000 268 -0.9431 2.00000 269 -0.9126 2.00000 270 -0.8985 2.00000 271 -0.8740 2.00000 272 -0.8421 2.00000 273 -0.8377 2.00000 274 -0.8132 2.00000 275 -0.7607 2.00000 276 -0.7294 2.00000 277 -0.7196 2.00000 278 -0.6892 2.00000 279 -0.5378 2.00000 280 -0.5271 2.00000 281 4.7854 0.00000 282 4.9353 0.00000 283 5.8538 0.00000 284 5.9299 0.00000 285 6.2212 0.00000 286 6.3952 0.00000 287 6.4097 0.00000 288 6.4822 0.00000 289 6.6467 0.00000 290 6.7512 0.00000 291 6.8971 0.00000 292 6.9676 0.00000 293 7.0208 0.00000 294 7.0355 0.00000 295 7.0388 0.00000 296 7.1594 0.00000 297 7.1843 0.00000 298 7.2930 0.00000 299 7.3080 0.00000 300 7.3232 0.00000 301 7.3908 0.00000 302 7.3957 0.00000 303 7.4926 0.00000 304 7.5434 0.00000 305 7.5666 0.00000 306 7.6234 0.00000 307 7.6454 0.00000 308 7.6487 0.00000 309 7.6690 0.00000 310 7.7230 0.00000 311 7.7385 0.00000 312 7.7763 0.00000 313 7.8089 0.00000 314 7.8266 0.00000 315 7.8627 0.00000 316 7.9095 0.00000 317 7.9257 0.00000 318 7.9713 0.00000 319 7.9965 0.00000 320 8.0292 0.00000 321 8.0524 0.00000 322 8.1173 0.00000 323 8.1212 0.00000 324 8.1647 0.00000 325 8.2259 0.00000 326 8.2352 0.00000 327 8.2613 0.00000 328 8.2649 0.00000 329 8.3325 0.00000 330 8.3350 0.00000 331 8.3493 0.00000 332 8.3880 0.00000 333 8.4364 0.00000 334 8.4699 0.00000 335 8.5334 0.00000 336 8.5549 0.00000 337 8.5594 0.00000 338 8.5995 0.00000 339 8.6500 0.00000 340 8.6925 0.00000 341 8.7116 0.00000 342 8.7206 0.00000 343 8.7433 0.00000 344 8.7594 0.00000 345 8.7645 0.00000 346 8.8197 0.00000 347 8.8805 0.00000 348 8.9202 0.00000 349 8.9274 0.00000 350 8.9586 0.00000 351 8.9729 0.00000 352 9.0084 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2682 2.00000 2 -28.2682 2.00000 3 -27.9259 2.00000 4 -27.9258 2.00000 5 -27.8274 2.00000 6 -27.8273 2.00000 7 -27.8213 2.00000 8 -27.8212 2.00000 9 -23.5714 2.00000 10 -23.5656 2.00000 11 -23.5099 2.00000 12 -23.5037 2.00000 13 -23.2927 2.00000 14 -23.2853 2.00000 15 -23.2299 2.00000 16 -23.2271 2.00000 17 -20.0873 2.00000 18 -20.0650 2.00000 19 -20.0121 2.00000 20 -19.9965 2.00000 21 -19.9494 2.00000 22 -19.9316 2.00000 23 -19.9302 2.00000 24 -19.9302 2.00000 25 -19.8520 2.00000 26 -19.8383 2.00000 27 -19.8364 2.00000 28 -19.8301 2.00000 29 -19.7349 2.00000 30 -19.7323 2.00000 31 -19.7146 2.00000 32 -19.6957 2.00000 33 -19.6945 2.00000 34 -19.6875 2.00000 35 -19.6803 2.00000 36 -19.6686 2.00000 37 -19.4339 2.00000 38 -19.3983 2.00000 39 -19.3917 2.00000 40 -19.3816 2.00000 41 -19.3484 2.00000 42 -19.3296 2.00000 43 -19.3225 2.00000 44 -19.3178 2.00000 45 -19.2993 2.00000 46 -19.2929 2.00000 47 -19.2568 2.00000 48 -19.2242 2.00000 49 -19.2039 2.00000 50 -19.1852 2.00000 51 -19.1370 2.00000 52 -19.1133 2.00000 53 -19.1073 2.00000 54 -19.0997 2.00000 55 -19.0528 2.00000 56 -19.0513 2.00000 57 -19.0492 2.00000 58 -19.0335 2.00000 59 -18.9959 2.00000 60 -18.9751 2.00000 61 -18.9375 2.00000 62 -18.9139 2.00000 63 -13.5433 2.00000 64 -13.5421 2.00000 65 -13.0087 2.00000 66 -13.0035 2.00000 67 -12.9541 2.00000 68 -12.9519 2.00000 69 -12.8731 2.00000 70 -12.8693 2.00000 71 -11.7705 2.00000 72 -11.7697 2.00000 73 -11.7665 2.00000 74 -11.7661 2.00000 75 -11.7415 2.00000 76 -11.7412 2.00000 77 -11.4578 2.00000 78 -11.4547 2.00000 79 -11.4283 2.00000 80 -11.4256 2.00000 81 -11.4199 2.00000 82 -11.4178 2.00000 83 -11.3999 2.00000 84 -11.3937 2.00000 85 -11.3699 2.00000 86 -11.3670 2.00000 87 -11.3413 2.00000 88 -11.3370 2.00000 89 -11.3150 2.00000 90 -11.3112 2.00000 91 -11.3110 2.00000 92 -11.3100 2.00000 93 -11.2993 2.00000 94 -11.2979 2.00000 95 -9.6236 2.00000 96 -9.4489 2.00000 97 -9.4094 2.00000 98 -9.2659 2.00000 99 -9.2560 2.00000 100 -9.0744 2.00000 101 -9.0617 2.00000 102 -8.8352 2.00000 103 -8.1160 2.00000 104 -8.0102 2.00000 105 -7.9178 2.00000 106 -7.9013 2.00000 107 -7.8481 2.00000 108 -7.8480 2.00000 109 -7.8142 2.00000 110 -7.7901 2.00000 111 -7.7517 2.00000 112 -7.6666 2.00000 113 -7.6461 2.00000 114 -7.6431 2.00000 115 -7.6084 2.00000 116 -7.5948 2.00000 117 -7.5708 2.00000 118 -7.5605 2.00000 119 -7.5050 2.00000 120 -7.4837 2.00000 121 -7.4223 2.00000 122 -7.4009 2.00000 123 -7.3598 2.00000 124 -7.2538 2.00000 125 -7.1575 2.00000 126 -7.1466 2.00000 127 -7.1282 2.00000 128 -7.0631 2.00000 129 -6.9827 2.00000 130 -6.9175 2.00000 131 -6.7749 2.00000 132 -6.7706 2.00000 133 -6.7632 2.00000 134 -6.7193 2.00000 135 -6.6773 2.00000 136 -6.6772 2.00000 137 -6.6077 2.00000 138 -6.5825 2.00000 139 -6.5209 2.00000 140 -6.4204 2.00000 141 -6.4108 2.00000 142 -6.3931 2.00000 143 -6.2778 2.00000 144 -6.2626 2.00000 145 -6.1354 2.00000 146 -6.0960 2.00000 147 -5.9103 2.00000 148 -5.9036 2.00000 149 -5.5465 2.00000 150 -5.4484 2.00000 151 -5.4006 2.00000 152 -5.3327 2.00000 153 -5.1205 2.00000 154 -5.0997 2.00000 155 -5.0282 2.00000 156 -5.0238 2.00000 157 -4.9539 2.00000 158 -4.8528 2.00000 159 -4.7750 2.00000 160 -4.7275 2.00000 161 -4.6582 2.00000 162 -4.5934 2.00000 163 -4.5773 2.00000 164 -4.5425 2.00000 165 -4.5212 2.00000 166 -4.5060 2.00000 167 -4.3394 2.00000 168 -4.3075 2.00000 169 -3.9856 2.00000 170 -3.8719 2.00000 171 -3.8492 2.00000 172 -3.8046 2.00000 173 -3.7720 2.00000 174 -3.7625 2.00000 175 -3.6672 2.00000 176 -3.6471 2.00000 177 -3.6391 2.00000 178 -3.5866 2.00000 179 -3.5687 2.00000 180 -3.5543 2.00000 181 -3.4654 2.00000 182 -3.4205 2.00000 183 -3.4117 2.00000 184 -3.3890 2.00000 185 -3.3589 2.00000 186 -3.3336 2.00000 187 -3.3204 2.00000 188 -3.2999 2.00000 189 -3.2723 2.00000 190 -3.2553 2.00000 191 -3.2097 2.00000 192 -3.1693 2.00000 193 -3.1372 2.00000 194 -3.1025 2.00000 195 -3.0619 2.00000 196 -3.0378 2.00000 197 -3.0276 2.00000 198 -2.9794 2.00000 199 -2.9628 2.00000 200 -2.8961 2.00000 201 -2.8748 2.00000 202 -2.8237 2.00000 203 -2.7682 2.00000 204 -2.7636 2.00000 205 -2.7612 2.00000 206 -2.7286 2.00000 207 -2.7282 2.00000 208 -2.6799 2.00000 209 -2.5957 2.00000 210 -2.5439 2.00000 211 -2.4792 2.00000 212 -2.4335 2.00000 213 -2.3918 2.00000 214 -2.3867 2.00000 215 -2.3801 2.00000 216 -2.3263 2.00000 217 -2.3257 2.00000 218 -2.2583 2.00000 219 -2.2301 2.00000 220 -2.1955 2.00000 221 -2.1037 2.00000 222 -2.0979 2.00000 223 -2.0958 2.00000 224 -1.9826 2.00000 225 -1.9824 2.00000 226 -1.9695 2.00000 227 -1.9453 2.00000 228 -1.9263 2.00000 229 -1.7123 2.00000 230 -1.7053 2.00000 231 -1.6878 2.00000 232 -1.6793 2.00000 233 -1.6731 2.00000 234 -1.6208 2.00000 235 -1.5678 2.00000 236 -1.5556 2.00000 237 -1.4589 2.00000 238 -1.4570 2.00000 239 -1.4520 2.00000 240 -1.3911 2.00000 241 -1.3735 2.00000 242 -1.3311 2.00000 243 -1.3263 2.00000 244 -1.3213 2.00000 245 -1.2936 2.00000 246 -1.2907 2.00000 247 -1.2402 2.00000 248 -1.2248 2.00000 249 -1.2160 2.00000 250 -1.1935 2.00000 251 -1.1814 2.00000 252 -1.1508 2.00000 253 -1.1454 2.00000 254 -1.1325 2.00000 255 -1.0951 2.00000 256 -1.0801 2.00000 257 -1.0764 2.00000 258 -1.0710 2.00000 259 -1.0686 2.00000 260 -1.0542 2.00000 261 -1.0342 2.00000 262 -1.0340 2.00000 263 -0.9997 2.00000 264 -0.9743 2.00000 265 -0.9703 2.00000 266 -0.9635 2.00000 267 -0.9571 2.00000 268 -0.9265 2.00000 269 -0.9006 2.00000 270 -0.8868 2.00000 271 -0.8817 2.00000 272 -0.8663 2.00000 273 -0.8372 2.00000 274 -0.8152 2.00000 275 -0.7570 2.00000 276 -0.7362 2.00000 277 -0.7172 2.00000 278 -0.6951 2.00000 279 -0.5344 2.00000 280 -0.5213 2.00000 281 4.9810 0.00000 282 5.1297 0.00000 283 5.2091 0.00000 284 5.7488 0.00000 285 6.3328 0.00000 286 6.3786 0.00000 287 6.5909 0.00000 288 6.6686 0.00000 289 6.7718 0.00000 290 6.8243 0.00000 291 6.8600 0.00000 292 6.9102 0.00000 293 7.0281 0.00000 294 7.1112 0.00000 295 7.1304 0.00000 296 7.1395 0.00000 297 7.1621 0.00000 298 7.2024 0.00000 299 7.2514 0.00000 300 7.2865 0.00000 301 7.3505 0.00000 302 7.4965 0.00000 303 7.5063 0.00000 304 7.5580 0.00000 305 7.5907 0.00000 306 7.6288 0.00000 307 7.6624 0.00000 308 7.6707 0.00000 309 7.6905 0.00000 310 7.6933 0.00000 311 7.7649 0.00000 312 7.7683 0.00000 313 7.7932 0.00000 314 7.8307 0.00000 315 7.8354 0.00000 316 7.8994 0.00000 317 7.9001 0.00000 318 7.9085 0.00000 319 7.9118 0.00000 320 8.0142 0.00000 321 8.0348 0.00000 322 8.0741 0.00000 323 8.1742 0.00000 324 8.2014 0.00000 325 8.2113 0.00000 326 8.2426 0.00000 327 8.2533 0.00000 328 8.2623 0.00000 329 8.3511 0.00000 330 8.3884 0.00000 331 8.4013 0.00000 332 8.4381 0.00000 333 8.4463 0.00000 334 8.4999 0.00000 335 8.5104 0.00000 336 8.5125 0.00000 337 8.5450 0.00000 338 8.5674 0.00000 339 8.6143 0.00000 340 8.6232 0.00000 341 8.6479 0.00000 342 8.6608 0.00000 343 8.6944 0.00000 344 8.7881 0.00000 345 8.7940 0.00000 346 8.8098 0.00000 347 8.8203 0.00000 348 8.8696 0.00000 349 8.8888 0.00000 350 8.9471 0.00000 351 8.9760 0.00000 352 8.9820 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2682 2.00000 2 -28.2682 2.00000 3 -27.9259 2.00000 4 -27.9258 2.00000 5 -27.8274 2.00000 6 -27.8273 2.00000 7 -27.8213 2.00000 8 -27.8213 2.00000 9 -23.5726 2.00000 10 -23.5638 2.00000 11 -23.5082 2.00000 12 -23.5052 2.00000 13 -23.2922 2.00000 14 -23.2864 2.00000 15 -23.2309 2.00000 16 -23.2264 2.00000 17 -20.0913 2.00000 18 -20.0629 2.00000 19 -20.0293 2.00000 20 -19.9801 2.00000 21 -19.9513 2.00000 22 -19.9371 2.00000 23 -19.9250 2.00000 24 -19.9235 2.00000 25 -19.8504 2.00000 26 -19.8373 2.00000 27 -19.8358 2.00000 28 -19.8289 2.00000 29 -19.7350 2.00000 30 -19.7321 2.00000 31 -19.7141 2.00000 32 -19.7138 2.00000 33 -19.6951 2.00000 34 -19.6835 2.00000 35 -19.6797 2.00000 36 -19.6604 2.00000 37 -19.4319 2.00000 38 -19.3999 2.00000 39 -19.3867 2.00000 40 -19.3802 2.00000 41 -19.3399 2.00000 42 -19.3384 2.00000 43 -19.3222 2.00000 44 -19.3182 2.00000 45 -19.2978 2.00000 46 -19.2915 2.00000 47 -19.2449 2.00000 48 -19.2331 2.00000 49 -19.2193 2.00000 50 -19.1766 2.00000 51 -19.1347 2.00000 52 -19.1161 2.00000 53 -19.1096 2.00000 54 -19.0998 2.00000 55 -19.0529 2.00000 56 -19.0522 2.00000 57 -19.0518 2.00000 58 -19.0348 2.00000 59 -18.9952 2.00000 60 -18.9746 2.00000 61 -18.9377 2.00000 62 -18.9139 2.00000 63 -13.5452 2.00000 64 -13.5447 2.00000 65 -13.0103 2.00000 66 -13.0049 2.00000 67 -12.9469 2.00000 68 -12.9459 2.00000 69 -12.8734 2.00000 70 -12.8686 2.00000 71 -11.7710 2.00000 72 -11.7703 2.00000 73 -11.7673 2.00000 74 -11.7658 2.00000 75 -11.7437 2.00000 76 -11.7432 2.00000 77 -11.4581 2.00000 78 -11.4548 2.00000 79 -11.4294 2.00000 80 -11.4254 2.00000 81 -11.4190 2.00000 82 -11.4183 2.00000 83 -11.4006 2.00000 84 -11.3948 2.00000 85 -11.3702 2.00000 86 -11.3662 2.00000 87 -11.3414 2.00000 88 -11.3372 2.00000 89 -11.3138 2.00000 90 -11.3116 2.00000 91 -11.3116 2.00000 92 -11.3102 2.00000 93 -11.2995 2.00000 94 -11.2975 2.00000 95 -9.5768 2.00000 96 -9.3909 2.00000 97 -9.3723 2.00000 98 -9.3199 2.00000 99 -9.2000 2.00000 100 -9.1180 2.00000 101 -9.0971 2.00000 102 -8.9378 2.00000 103 -8.0764 2.00000 104 -8.0646 2.00000 105 -7.9877 2.00000 106 -7.8875 2.00000 107 -7.8774 2.00000 108 -7.8507 2.00000 109 -7.7799 2.00000 110 -7.7517 2.00000 111 -7.7351 2.00000 112 -7.6999 2.00000 113 -7.6595 2.00000 114 -7.6583 2.00000 115 -7.6398 2.00000 116 -7.6005 2.00000 117 -7.5518 2.00000 118 -7.5415 2.00000 119 -7.4898 2.00000 120 -7.4735 2.00000 121 -7.4587 2.00000 122 -7.3443 2.00000 123 -7.3408 2.00000 124 -7.2662 2.00000 125 -7.2279 2.00000 126 -7.1343 2.00000 127 -7.0519 2.00000 128 -7.0425 2.00000 129 -6.8966 2.00000 130 -6.8946 2.00000 131 -6.8510 2.00000 132 -6.8056 2.00000 133 -6.7299 2.00000 134 -6.7280 2.00000 135 -6.6992 2.00000 136 -6.6716 2.00000 137 -6.5518 2.00000 138 -6.5239 2.00000 139 -6.5115 2.00000 140 -6.4624 2.00000 141 -6.4507 2.00000 142 -6.3388 2.00000 143 -6.3298 2.00000 144 -6.2978 2.00000 145 -6.1201 2.00000 146 -6.1106 2.00000 147 -5.9209 2.00000 148 -5.8839 2.00000 149 -5.5367 2.00000 150 -5.4661 2.00000 151 -5.3418 2.00000 152 -5.3214 2.00000 153 -5.1519 2.00000 154 -5.0875 2.00000 155 -5.0406 2.00000 156 -5.0203 2.00000 157 -4.9815 2.00000 158 -4.8377 2.00000 159 -4.7292 2.00000 160 -4.6936 2.00000 161 -4.6877 2.00000 162 -4.6411 2.00000 163 -4.6236 2.00000 164 -4.5347 2.00000 165 -4.4863 2.00000 166 -4.4512 2.00000 167 -4.4173 2.00000 168 -4.3894 2.00000 169 -3.9459 2.00000 170 -3.9341 2.00000 171 -3.8852 2.00000 172 -3.7784 2.00000 173 -3.7568 2.00000 174 -3.7370 2.00000 175 -3.6422 2.00000 176 -3.6235 2.00000 177 -3.5587 2.00000 178 -3.4962 2.00000 179 -3.4937 2.00000 180 -3.4801 2.00000 181 -3.4744 2.00000 182 -3.4012 2.00000 183 -3.3801 2.00000 184 -3.3708 2.00000 185 -3.3428 2.00000 186 -3.3354 2.00000 187 -3.3031 2.00000 188 -3.2892 2.00000 189 -3.2891 2.00000 190 -3.2399 2.00000 191 -3.2313 2.00000 192 -3.2114 2.00000 193 -3.1715 2.00000 194 -3.1202 2.00000 195 -3.1095 2.00000 196 -3.0645 2.00000 197 -3.0439 2.00000 198 -3.0333 2.00000 199 -2.9778 2.00000 200 -2.9528 2.00000 201 -2.9023 2.00000 202 -2.8249 2.00000 203 -2.8170 2.00000 204 -2.8076 2.00000 205 -2.7895 2.00000 206 -2.7834 2.00000 207 -2.7226 2.00000 208 -2.7049 2.00000 209 -2.5718 2.00000 210 -2.5553 2.00000 211 -2.4599 2.00000 212 -2.4191 2.00000 213 -2.4176 2.00000 214 -2.3839 2.00000 215 -2.3680 2.00000 216 -2.3385 2.00000 217 -2.3163 2.00000 218 -2.1871 2.00000 219 -2.1773 2.00000 220 -2.1485 2.00000 221 -2.1199 2.00000 222 -2.1016 2.00000 223 -2.0556 2.00000 224 -1.9785 2.00000 225 -1.9605 2.00000 226 -1.9583 2.00000 227 -1.9562 2.00000 228 -1.9474 2.00000 229 -1.6935 2.00000 230 -1.6867 2.00000 231 -1.6786 2.00000 232 -1.6766 2.00000 233 -1.6701 2.00000 234 -1.6400 2.00000 235 -1.5850 2.00000 236 -1.5777 2.00000 237 -1.4910 2.00000 238 -1.4528 2.00000 239 -1.4420 2.00000 240 -1.3692 2.00000 241 -1.3543 2.00000 242 -1.3361 2.00000 243 -1.3261 2.00000 244 -1.3098 2.00000 245 -1.3094 2.00000 246 -1.2745 2.00000 247 -1.2402 2.00000 248 -1.2300 2.00000 249 -1.2299 2.00000 250 -1.1841 2.00000 251 -1.1616 2.00000 252 -1.1410 2.00000 253 -1.1385 2.00000 254 -1.1152 2.00000 255 -1.1111 2.00000 256 -1.0926 2.00000 257 -1.0897 2.00000 258 -1.0871 2.00000 259 -1.0781 2.00000 260 -1.0484 2.00000 261 -1.0339 2.00000 262 -1.0262 2.00000 263 -1.0117 2.00000 264 -1.0067 2.00000 265 -0.9950 2.00000 266 -0.9829 2.00000 267 -0.9482 2.00000 268 -0.9318 2.00000 269 -0.9264 2.00000 270 -0.8957 2.00000 271 -0.8870 2.00000 272 -0.8450 2.00000 273 -0.8387 2.00000 274 -0.8293 2.00000 275 -0.7692 2.00000 276 -0.7332 2.00000 277 -0.7284 2.00000 278 -0.7160 2.00000 279 -0.5331 2.00000 280 -0.5116 2.00000 281 4.9990 0.00000 282 5.2062 0.00000 283 5.9591 0.00000 284 5.9909 0.00000 285 6.0736 0.00000 286 6.2062 0.00000 287 6.3678 0.00000 288 6.5407 0.00000 289 6.5427 0.00000 290 6.5995 0.00000 291 6.8019 0.00000 292 6.8072 0.00000 293 6.8383 0.00000 294 6.9459 0.00000 295 7.0650 0.00000 296 7.0888 0.00000 297 7.1466 0.00000 298 7.1520 0.00000 299 7.1809 0.00000 300 7.3279 0.00000 301 7.3736 0.00000 302 7.4136 0.00000 303 7.4874 0.00000 304 7.5302 0.00000 305 7.5763 0.00000 306 7.5769 0.00000 307 7.6335 0.00000 308 7.6758 0.00000 309 7.7164 0.00000 310 7.7937 0.00000 311 7.8162 0.00000 312 7.8167 0.00000 313 7.8372 0.00000 314 7.8588 0.00000 315 7.8728 0.00000 316 7.9267 0.00000 317 7.9910 0.00000 318 8.0312 0.00000 319 8.0349 0.00000 320 8.0732 0.00000 321 8.1251 0.00000 322 8.1305 0.00000 323 8.1823 0.00000 324 8.1920 0.00000 325 8.2662 0.00000 326 8.2706 0.00000 327 8.3114 0.00000 328 8.3440 0.00000 329 8.3558 0.00000 330 8.3731 0.00000 331 8.3764 0.00000 332 8.4794 0.00000 333 8.5231 0.00000 334 8.5418 0.00000 335 8.5550 0.00000 336 8.5854 0.00000 337 8.5865 0.00000 338 8.6485 0.00000 339 8.6489 0.00000 340 8.6624 0.00000 341 8.6731 0.00000 342 8.7248 0.00000 343 8.7249 0.00000 344 8.7354 0.00000 345 8.8398 0.00000 346 8.8410 0.00000 347 8.8597 0.00000 348 8.8613 0.00000 349 8.9088 0.00000 350 8.9277 0.00000 351 8.9799 0.00000 352 8.9995 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2682 2.00000 2 -28.2682 2.00000 3 -27.9258 2.00000 4 -27.9258 2.00000 5 -27.8273 2.00000 6 -27.8273 2.00000 7 -27.8213 2.00000 8 -27.8213 2.00000 9 -23.5719 2.00000 10 -23.5646 2.00000 11 -23.5090 2.00000 12 -23.5044 2.00000 13 -23.2926 2.00000 14 -23.2860 2.00000 15 -23.2305 2.00000 16 -23.2268 2.00000 17 -20.0909 2.00000 18 -20.0629 2.00000 19 -20.0299 2.00000 20 -19.9803 2.00000 21 -19.9481 2.00000 22 -19.9355 2.00000 23 -19.9271 2.00000 24 -19.9260 2.00000 25 -19.8443 2.00000 26 -19.8412 2.00000 27 -19.8351 2.00000 28 -19.8320 2.00000 29 -19.7339 2.00000 30 -19.7338 2.00000 31 -19.7169 2.00000 32 -19.7110 2.00000 33 -19.6926 2.00000 34 -19.6843 2.00000 35 -19.6817 2.00000 36 -19.6592 2.00000 37 -19.4298 2.00000 38 -19.4000 2.00000 39 -19.3891 2.00000 40 -19.3807 2.00000 41 -19.3440 2.00000 42 -19.3341 2.00000 43 -19.3206 2.00000 44 -19.3203 2.00000 45 -19.2976 2.00000 46 -19.2908 2.00000 47 -19.2508 2.00000 48 -19.2290 2.00000 49 -19.2113 2.00000 50 -19.1830 2.00000 51 -19.1349 2.00000 52 -19.1156 2.00000 53 -19.1102 2.00000 54 -19.0992 2.00000 55 -19.0540 2.00000 56 -19.0521 2.00000 57 -19.0514 2.00000 58 -19.0341 2.00000 59 -18.9952 2.00000 60 -18.9745 2.00000 61 -18.9376 2.00000 62 -18.9141 2.00000 63 -13.5450 2.00000 64 -13.5449 2.00000 65 -13.0079 2.00000 66 -13.0076 2.00000 67 -12.9465 2.00000 68 -12.9461 2.00000 69 -12.8710 2.00000 70 -12.8708 2.00000 71 -11.7709 2.00000 72 -11.7706 2.00000 73 -11.7668 2.00000 74 -11.7663 2.00000 75 -11.7435 2.00000 76 -11.7433 2.00000 77 -11.4566 2.00000 78 -11.4566 2.00000 79 -11.4287 2.00000 80 -11.4283 2.00000 81 -11.4174 2.00000 82 -11.4170 2.00000 83 -11.3984 2.00000 84 -11.3983 2.00000 85 -11.3680 2.00000 86 -11.3680 2.00000 87 -11.3393 2.00000 88 -11.3392 2.00000 89 -11.3129 2.00000 90 -11.3126 2.00000 91 -11.3111 2.00000 92 -11.3110 2.00000 93 -11.2985 2.00000 94 -11.2984 2.00000 95 -9.5768 2.00000 96 -9.3902 2.00000 97 -9.3714 2.00000 98 -9.3130 2.00000 99 -9.2017 2.00000 100 -9.1266 2.00000 101 -9.0999 2.00000 102 -8.9327 2.00000 103 -8.0766 2.00000 104 -8.0628 2.00000 105 -7.9906 2.00000 106 -7.8935 2.00000 107 -7.8795 2.00000 108 -7.8176 2.00000 109 -7.7843 2.00000 110 -7.7669 2.00000 111 -7.7502 2.00000 112 -7.7300 2.00000 113 -7.6694 2.00000 114 -7.6271 2.00000 115 -7.6110 2.00000 116 -7.5865 2.00000 117 -7.5685 2.00000 118 -7.5379 2.00000 119 -7.4959 2.00000 120 -7.4727 2.00000 121 -7.4452 2.00000 122 -7.3553 2.00000 123 -7.3423 2.00000 124 -7.2690 2.00000 125 -7.2357 2.00000 126 -7.1274 2.00000 127 -7.0553 2.00000 128 -7.0392 2.00000 129 -6.9098 2.00000 130 -6.8825 2.00000 131 -6.8482 2.00000 132 -6.8125 2.00000 133 -6.7337 2.00000 134 -6.7129 2.00000 135 -6.7026 2.00000 136 -6.6984 2.00000 137 -6.5396 2.00000 138 -6.5168 2.00000 139 -6.4862 2.00000 140 -6.4827 2.00000 141 -6.4476 2.00000 142 -6.3391 2.00000 143 -6.3191 2.00000 144 -6.3151 2.00000 145 -6.1215 2.00000 146 -6.1079 2.00000 147 -5.9117 2.00000 148 -5.8937 2.00000 149 -5.5126 2.00000 150 -5.4768 2.00000 151 -5.3458 2.00000 152 -5.3394 2.00000 153 -5.1195 2.00000 154 -5.1136 2.00000 155 -5.0583 2.00000 156 -5.0216 2.00000 157 -4.9121 2.00000 158 -4.8989 2.00000 159 -4.7018 2.00000 160 -4.6928 2.00000 161 -4.6786 2.00000 162 -4.6572 2.00000 163 -4.5894 2.00000 164 -4.5827 2.00000 165 -4.4863 2.00000 166 -4.4564 2.00000 167 -4.4216 2.00000 168 -4.3858 2.00000 169 -3.9496 2.00000 170 -3.9430 2.00000 171 -3.8723 2.00000 172 -3.7617 2.00000 173 -3.7574 2.00000 174 -3.7445 2.00000 175 -3.6488 2.00000 176 -3.6131 2.00000 177 -3.5451 2.00000 178 -3.5097 2.00000 179 -3.4958 2.00000 180 -3.4931 2.00000 181 -3.4817 2.00000 182 -3.3888 2.00000 183 -3.3801 2.00000 184 -3.3776 2.00000 185 -3.3496 2.00000 186 -3.3202 2.00000 187 -3.3178 2.00000 188 -3.2874 2.00000 189 -3.2648 2.00000 190 -3.2419 2.00000 191 -3.2274 2.00000 192 -3.2056 2.00000 193 -3.1799 2.00000 194 -3.1003 2.00000 195 -3.0997 2.00000 196 -3.0866 2.00000 197 -3.0314 2.00000 198 -3.0187 2.00000 199 -2.9608 2.00000 200 -2.9560 2.00000 201 -2.8989 2.00000 202 -2.8898 2.00000 203 -2.8244 2.00000 204 -2.8052 2.00000 205 -2.7871 2.00000 206 -2.7628 2.00000 207 -2.7283 2.00000 208 -2.7161 2.00000 209 -2.5653 2.00000 210 -2.5369 2.00000 211 -2.4539 2.00000 212 -2.4332 2.00000 213 -2.3959 2.00000 214 -2.3897 2.00000 215 -2.3741 2.00000 216 -2.3321 2.00000 217 -2.3219 2.00000 218 -2.2024 2.00000 219 -2.1958 2.00000 220 -2.1254 2.00000 221 -2.1144 2.00000 222 -2.1018 2.00000 223 -2.0623 2.00000 224 -1.9779 2.00000 225 -1.9737 2.00000 226 -1.9662 2.00000 227 -1.9625 2.00000 228 -1.9399 2.00000 229 -1.6994 2.00000 230 -1.6833 2.00000 231 -1.6779 2.00000 232 -1.6711 2.00000 233 -1.6574 2.00000 234 -1.6392 2.00000 235 -1.5913 2.00000 236 -1.5640 2.00000 237 -1.5011 2.00000 238 -1.4486 2.00000 239 -1.4434 2.00000 240 -1.3730 2.00000 241 -1.3565 2.00000 242 -1.3343 2.00000 243 -1.3242 2.00000 244 -1.3128 2.00000 245 -1.3043 2.00000 246 -1.2766 2.00000 247 -1.2688 2.00000 248 -1.2296 2.00000 249 -1.1981 2.00000 250 -1.1762 2.00000 251 -1.1761 2.00000 252 -1.1615 2.00000 253 -1.1445 2.00000 254 -1.1373 2.00000 255 -1.1261 2.00000 256 -1.0900 2.00000 257 -1.0857 2.00000 258 -1.0568 2.00000 259 -1.0488 2.00000 260 -1.0438 2.00000 261 -1.0196 2.00000 262 -1.0028 2.00000 263 -0.9966 2.00000 264 -0.9925 2.00000 265 -0.9914 2.00000 266 -0.9837 2.00000 267 -0.9815 2.00000 268 -0.9578 2.00000 269 -0.9130 2.00000 270 -0.9038 2.00000 271 -0.8794 2.00000 272 -0.8748 2.00000 273 -0.8328 2.00000 274 -0.8321 2.00000 275 -0.7978 2.00000 276 -0.7350 2.00000 277 -0.7220 2.00000 278 -0.6839 2.00000 279 -0.5344 2.00000 280 -0.5255 2.00000 281 5.1744 0.00000 282 5.4629 0.00000 283 5.5293 0.00000 284 5.6114 0.00000 285 6.1365 0.00000 286 6.1910 0.00000 287 6.3735 0.00000 288 6.5338 0.00000 289 6.5460 0.00000 290 6.6547 0.00000 291 6.8402 0.00000 292 6.8531 0.00000 293 6.9738 0.00000 294 7.0858 0.00000 295 7.1059 0.00000 296 7.1136 0.00000 297 7.1468 0.00000 298 7.2444 0.00000 299 7.2755 0.00000 300 7.2961 0.00000 301 7.3837 0.00000 302 7.4094 0.00000 303 7.4229 0.00000 304 7.5626 0.00000 305 7.5872 0.00000 306 7.5884 0.00000 307 7.6605 0.00000 308 7.6626 0.00000 309 7.6741 0.00000 310 7.7089 0.00000 311 7.7685 0.00000 312 7.8211 0.00000 313 7.8309 0.00000 314 7.8556 0.00000 315 7.9055 0.00000 316 7.9428 0.00000 317 7.9536 0.00000 318 7.9653 0.00000 319 8.0249 0.00000 320 8.0561 0.00000 321 8.0975 0.00000 322 8.1624 0.00000 323 8.1964 0.00000 324 8.2014 0.00000 325 8.2256 0.00000 326 8.2645 0.00000 327 8.2745 0.00000 328 8.2966 0.00000 329 8.3465 0.00000 330 8.3658 0.00000 331 8.3983 0.00000 332 8.4088 0.00000 333 8.4181 0.00000 334 8.5057 0.00000 335 8.5329 0.00000 336 8.5640 0.00000 337 8.5891 0.00000 338 8.6108 0.00000 339 8.6236 0.00000 340 8.6864 0.00000 341 8.7014 0.00000 342 8.7464 0.00000 343 8.7898 0.00000 344 8.8290 0.00000 345 8.8399 0.00000 346 8.8628 0.00000 347 8.8937 0.00000 348 8.9167 0.00000 349 8.9377 0.00000 350 8.9738 0.00000 351 8.9810 0.00000 352 9.0181 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2682 2.00000 2 -28.2682 2.00000 3 -27.9259 2.00000 4 -27.9258 2.00000 5 -27.8274 2.00000 6 -27.8273 2.00000 7 -27.8213 2.00000 8 -27.8213 2.00000 9 -23.5712 2.00000 10 -23.5653 2.00000 11 -23.5098 2.00000 12 -23.5036 2.00000 13 -23.2930 2.00000 14 -23.2856 2.00000 15 -23.2300 2.00000 16 -23.2272 2.00000 17 -20.0910 2.00000 18 -20.0631 2.00000 19 -20.0299 2.00000 20 -19.9781 2.00000 21 -19.9451 2.00000 22 -19.9367 2.00000 23 -19.9326 2.00000 24 -19.9251 2.00000 25 -19.8431 2.00000 26 -19.8395 2.00000 27 -19.8347 2.00000 28 -19.8343 2.00000 29 -19.7354 2.00000 30 -19.7328 2.00000 31 -19.7185 2.00000 32 -19.7087 2.00000 33 -19.6912 2.00000 34 -19.6867 2.00000 35 -19.6824 2.00000 36 -19.6578 2.00000 37 -19.4277 2.00000 38 -19.4002 2.00000 39 -19.3911 2.00000 40 -19.3812 2.00000 41 -19.3487 2.00000 42 -19.3298 2.00000 43 -19.3225 2.00000 44 -19.3186 2.00000 45 -19.2974 2.00000 46 -19.2902 2.00000 47 -19.2562 2.00000 48 -19.2210 2.00000 49 -19.2088 2.00000 50 -19.1861 2.00000 51 -19.1362 2.00000 52 -19.1159 2.00000 53 -19.1107 2.00000 54 -19.0989 2.00000 55 -19.0547 2.00000 56 -19.0529 2.00000 57 -19.0503 2.00000 58 -19.0335 2.00000 59 -18.9952 2.00000 60 -18.9744 2.00000 61 -18.9376 2.00000 62 -18.9143 2.00000 63 -13.5454 2.00000 64 -13.5445 2.00000 65 -13.0100 2.00000 66 -13.0053 2.00000 67 -12.9473 2.00000 68 -12.9452 2.00000 69 -12.8734 2.00000 70 -12.8684 2.00000 71 -11.7709 2.00000 72 -11.7707 2.00000 73 -11.7679 2.00000 74 -11.7652 2.00000 75 -11.7436 2.00000 76 -11.7433 2.00000 77 -11.4580 2.00000 78 -11.4549 2.00000 79 -11.4290 2.00000 80 -11.4261 2.00000 81 -11.4196 2.00000 82 -11.4178 2.00000 83 -11.4013 2.00000 84 -11.3942 2.00000 85 -11.3698 2.00000 86 -11.3669 2.00000 87 -11.3417 2.00000 88 -11.3369 2.00000 89 -11.3140 2.00000 90 -11.3122 2.00000 91 -11.3113 2.00000 92 -11.3099 2.00000 93 -11.2995 2.00000 94 -11.2974 2.00000 95 -9.5765 2.00000 96 -9.3895 2.00000 97 -9.3709 2.00000 98 -9.3048 2.00000 99 -9.2058 2.00000 100 -9.1302 2.00000 101 -9.1063 2.00000 102 -8.9279 2.00000 103 -8.0777 2.00000 104 -8.0616 2.00000 105 -7.9936 2.00000 106 -7.9016 2.00000 107 -7.8675 2.00000 108 -7.8017 2.00000 109 -7.7992 2.00000 110 -7.7872 2.00000 111 -7.7466 2.00000 112 -7.6982 2.00000 113 -7.6730 2.00000 114 -7.6556 2.00000 115 -7.6177 2.00000 116 -7.5905 2.00000 117 -7.5320 2.00000 118 -7.5243 2.00000 119 -7.4996 2.00000 120 -7.4722 2.00000 121 -7.4498 2.00000 122 -7.3773 2.00000 123 -7.3391 2.00000 124 -7.2826 2.00000 125 -7.2253 2.00000 126 -7.1200 2.00000 127 -7.0529 2.00000 128 -7.0275 2.00000 129 -6.9093 2.00000 130 -6.9055 2.00000 131 -6.8432 2.00000 132 -6.7780 2.00000 133 -6.7694 2.00000 134 -6.7620 2.00000 135 -6.6976 2.00000 136 -6.6657 2.00000 137 -6.5197 2.00000 138 -6.5116 2.00000 139 -6.4919 2.00000 140 -6.4840 2.00000 141 -6.4469 2.00000 142 -6.3397 2.00000 143 -6.3383 2.00000 144 -6.2986 2.00000 145 -6.1343 2.00000 146 -6.0922 2.00000 147 -5.9053 2.00000 148 -5.9051 2.00000 149 -5.5285 2.00000 150 -5.4204 2.00000 151 -5.3822 2.00000 152 -5.3365 2.00000 153 -5.1348 2.00000 154 -5.1041 2.00000 155 -5.0630 2.00000 156 -5.0143 2.00000 157 -4.9720 2.00000 158 -4.8335 2.00000 159 -4.7002 2.00000 160 -4.6880 2.00000 161 -4.6768 2.00000 162 -4.6648 2.00000 163 -4.6231 2.00000 164 -4.5659 2.00000 165 -4.4797 2.00000 166 -4.4639 2.00000 167 -4.4193 2.00000 168 -4.3909 2.00000 169 -3.9502 2.00000 170 -3.9353 2.00000 171 -3.8885 2.00000 172 -3.7809 2.00000 173 -3.7510 2.00000 174 -3.7167 2.00000 175 -3.6354 2.00000 176 -3.5992 2.00000 177 -3.5324 2.00000 178 -3.5270 2.00000 179 -3.5111 2.00000 180 -3.5040 2.00000 181 -3.4551 2.00000 182 -3.4232 2.00000 183 -3.3961 2.00000 184 -3.3580 2.00000 185 -3.3170 2.00000 186 -3.3146 2.00000 187 -3.3132 2.00000 188 -3.2813 2.00000 189 -3.2665 2.00000 190 -3.2443 2.00000 191 -3.2407 2.00000 192 -3.2012 2.00000 193 -3.1807 2.00000 194 -3.1165 2.00000 195 -3.1155 2.00000 196 -3.0980 2.00000 197 -3.0301 2.00000 198 -2.9971 2.00000 199 -2.9749 2.00000 200 -2.9422 2.00000 201 -2.8879 2.00000 202 -2.8832 2.00000 203 -2.8379 2.00000 204 -2.8127 2.00000 205 -2.7838 2.00000 206 -2.7418 2.00000 207 -2.7247 2.00000 208 -2.7109 2.00000 209 -2.6005 2.00000 210 -2.5188 2.00000 211 -2.4544 2.00000 212 -2.4260 2.00000 213 -2.4120 2.00000 214 -2.3835 2.00000 215 -2.3513 2.00000 216 -2.3489 2.00000 217 -2.3225 2.00000 218 -2.2064 2.00000 219 -2.1739 2.00000 220 -2.1376 2.00000 221 -2.1180 2.00000 222 -2.1156 2.00000 223 -2.0644 2.00000 224 -2.0000 2.00000 225 -1.9651 2.00000 226 -1.9592 2.00000 227 -1.9558 2.00000 228 -1.9549 2.00000 229 -1.6959 2.00000 230 -1.6872 2.00000 231 -1.6761 2.00000 232 -1.6688 2.00000 233 -1.6457 2.00000 234 -1.6392 2.00000 235 -1.5823 2.00000 236 -1.5641 2.00000 237 -1.4886 2.00000 238 -1.4535 2.00000 239 -1.4397 2.00000 240 -1.4054 2.00000 241 -1.3593 2.00000 242 -1.3406 2.00000 243 -1.3377 2.00000 244 -1.3299 2.00000 245 -1.3086 2.00000 246 -1.3005 2.00000 247 -1.2366 2.00000 248 -1.2323 2.00000 249 -1.1858 2.00000 250 -1.1754 2.00000 251 -1.1642 2.00000 252 -1.1592 2.00000 253 -1.1309 2.00000 254 -1.1144 2.00000 255 -1.0997 2.00000 256 -1.0781 2.00000 257 -1.0780 2.00000 258 -1.0770 2.00000 259 -1.0688 2.00000 260 -1.0512 2.00000 261 -1.0387 2.00000 262 -1.0240 2.00000 263 -1.0125 2.00000 264 -0.9907 2.00000 265 -0.9839 2.00000 266 -0.9702 2.00000 267 -0.9527 2.00000 268 -0.9427 2.00000 269 -0.9173 2.00000 270 -0.9056 2.00000 271 -0.8828 2.00000 272 -0.8778 2.00000 273 -0.8330 2.00000 274 -0.8327 2.00000 275 -0.8128 2.00000 276 -0.7447 2.00000 277 -0.7151 2.00000 278 -0.6890 2.00000 279 -0.5261 2.00000 280 -0.5244 2.00000 281 5.2674 0.00000 282 5.4701 0.00000 283 5.6911 0.00000 284 5.7269 0.00000 285 5.8069 0.00000 286 5.9285 0.00000 287 6.1461 0.00000 288 6.4295 0.00000 289 6.7463 0.00000 290 6.7709 0.00000 291 6.8978 0.00000 292 7.0049 0.00000 293 7.0275 0.00000 294 7.1030 0.00000 295 7.1230 0.00000 296 7.1352 0.00000 297 7.1695 0.00000 298 7.2163 0.00000 299 7.2553 0.00000 300 7.3521 0.00000 301 7.3828 0.00000 302 7.4872 0.00000 303 7.5244 0.00000 304 7.5364 0.00000 305 7.5550 0.00000 306 7.6159 0.00000 307 7.6469 0.00000 308 7.6736 0.00000 309 7.6760 0.00000 310 7.7697 0.00000 311 7.7883 0.00000 312 7.8002 0.00000 313 7.8017 0.00000 314 7.8735 0.00000 315 7.8851 0.00000 316 7.9149 0.00000 317 7.9659 0.00000 318 7.9941 0.00000 319 8.0082 0.00000 320 8.0290 0.00000 321 8.0522 0.00000 322 8.1009 0.00000 323 8.1237 0.00000 324 8.1660 0.00000 325 8.2118 0.00000 326 8.2191 0.00000 327 8.2384 0.00000 328 8.2979 0.00000 329 8.3378 0.00000 330 8.3697 0.00000 331 8.3973 0.00000 332 8.4253 0.00000 333 8.4654 0.00000 334 8.5070 0.00000 335 8.5260 0.00000 336 8.5523 0.00000 337 8.5924 0.00000 338 8.5972 0.00000 339 8.6372 0.00000 340 8.6489 0.00000 341 8.6913 0.00000 342 8.6966 0.00000 343 8.7242 0.00000 344 8.8202 0.00000 345 8.8207 0.00000 346 8.9146 0.00000 347 8.9284 0.00000 348 8.9431 0.00000 349 8.9890 0.00000 350 8.9909 0.00000 351 9.0344 0.00000 352 9.0385 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.118 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.552 -0.000 -0.000 -0.000 -0.001 -0.000 -16.803 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.802 -0.000 0.000 -16.554 -0.000 -0.000 -16.552 -0.000 -0.000 -16.300 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.024 0.000 0.010 0.024 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.064 0.014 0.000 -0.057 -0.002 0.000 0.000 -0.000 -0.002 0.001 0.000 0.000 3.200 0.000 0.000 -1.198 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.010 0.064 0.000 3.046 -0.039 0.000 -1.074 0.040 0.000 0.000 0.028 -0.013 -0.005 -0.024 0.014 0.000 -0.039 3.197 0.000 0.040 -1.206 0.000 0.000 -0.017 -0.011 -0.008 0.000 0.000 -1.198 0.000 0.000 1.208 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.010 -0.057 0.000 -1.074 0.040 0.000 1.111 -0.041 0.000 0.000 -0.023 0.013 0.004 0.024 -0.002 0.000 0.040 -1.206 0.000 -0.041 1.227 0.000 0.000 0.013 0.010 0.009 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.028 -0.017 0.000 -0.023 0.013 0.000 0.000 0.006 0.001 -0.002 -0.000 -0.002 0.000 -0.013 -0.011 0.000 0.013 0.010 0.000 0.000 0.001 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.008 0.000 0.004 0.009 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908033 Edisp (eV): -12.29733 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.93269 1126.93269 1126.93269 Ewald -5163.11681 -8218.06994 -7114.17875 0.00001 -0.00013 387.56760 Hartree 6042.15073 3994.49659 4422.41949 0.00000 0.00000 272.66865 E(xc) -2508.53183 -2513.36017 -2509.45920 0.00003 0.00000 1.12186 Local -9134.59609 -4253.82068 -5560.76284 0.00025 0.00002 -644.29576 n-local -683.55868 -693.21452 -682.72232 0.00276 -0.00286 -2.35500 augment 156.93126 170.76533 155.40083 -0.00039 -0.00001 -0.27555 Kinetic 10178.11668 10401.00063 10176.29228 0.06567 -0.00040 -14.85619 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98395 -14.97921 -13.74025 0.00000 -0.00000 0.46110 ------------------------------------------------------------------------------------- Total 0.34402 -0.24927 0.18193 0.00000 0.00000 0.03671 in kB 0.35972 -0.26065 0.19023 0.00000 0.00000 0.03839 external pressure = 0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.24 direct lattice vectors reciprocal lattice vectors 19.924298804 0.000000000 -0.247403362 0.050251010 -0.062354672 0.004915609 9.962149402 8.018645394 -0.123701681 0.000000000 0.124709343 0.000000000 -0.939298206 0.000000000 9.602204648 0.001294731 0.000000000 0.104269402 length of vectors 19.925834769 12.788995143 9.648036859 0.080233611 0.124709343 0.104277440 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.178E-05 0.547E+02 0.125E+03 -.101E-04 -.550E+02 0.533E+00 0.000E+00 0.307E+00 -.252E-02 0.891E-07 0.125E-02 0.126E+03 -.178E-05 -.547E+02 -.125E+03 0.101E-04 0.550E+02 -.533E+00 0.000E+00 -.307E+00 0.252E-02 -.891E-07 -.125E-02 -.143E+03 -.322E-05 0.646E+02 0.142E+03 0.194E-04 -.648E+02 0.511E+00 0.000E+00 0.116E+00 0.244E-02 -.656E-07 -.116E-03 0.143E+03 0.322E-05 -.646E+02 -.142E+03 -.194E-04 0.648E+02 -.511E+00 0.000E+00 -.116E+00 -.244E-02 0.656E-07 0.116E-03 -.346E+02 -.730E+02 -.645E+02 0.340E+02 0.725E+02 0.650E+02 0.509E+00 0.517E+00 -.368E+00 0.576E-03 0.648E-03 -.349E-02 0.346E+02 -.730E+02 0.645E+02 -.340E+02 0.725E+02 -.650E+02 -.509E+00 0.517E+00 0.368E+00 -.576E-03 0.647E-03 0.349E-02 0.346E+02 0.730E+02 0.645E+02 -.340E+02 -.725E+02 -.650E+02 -.509E+00 -.517E+00 0.368E+00 -.576E-03 -.648E-03 0.349E-02 -.346E+02 0.730E+02 -.645E+02 0.340E+02 -.725E+02 0.650E+02 0.509E+00 -.517E+00 -.368E+00 0.576E-03 -.647E-03 -.349E-02 -.756E-12 -.792E-14 -.224E-11 0.189E-13 0.843E-14 -.694E-14 -.417E-24 0.000E+00 0.000E+00 0.307E-13 -.257E-11 0.214E-11 -.598E-13 0.442E-13 0.266E-13 0.738E-14 -.107E-13 -.951E-14 0.517E-25 0.000E+00 0.000E+00 0.114E-11 0.414E-12 -.230E-11 -.152E-13 -.107E-13 0.102E-14 0.788E-14 -.211E-14 0.164E-13 0.000E+00 0.000E+00 0.000E+00 -.163E-11 -.394E-12 0.263E-11 0.925E-12 0.317E-11 0.228E-11 -.971E-15 0.172E-13 0.532E-14 0.103E-24 0.000E+00 -.827E-24 0.780E-12 0.195E-11 0.541E-12 -.281E+00 0.138E+00 0.884E+00 0.288E+00 0.315E-01 -.119E+01 0.233E-02 -.160E+00 0.296E+00 0.416E-03 0.339E-03 0.104E-02 0.281E+00 0.138E+00 -.884E+00 -.288E+00 0.315E-01 0.119E+01 -.233E-02 -.160E+00 -.296E+00 -.416E-03 0.339E-03 -.104E-02 0.281E+00 -.138E+00 -.884E+00 -.288E+00 -.315E-01 0.119E+01 -.233E-02 0.160E+00 -.296E+00 -.416E-03 -.339E-03 -.104E-02 -.281E+00 -.138E+00 0.884E+00 0.288E+00 -.315E-01 -.119E+01 0.233E-02 0.160E+00 0.296E+00 0.416E-03 -.339E-03 0.104E-02 -.525E+02 0.539E+01 -.675E+01 0.516E+02 -.737E+01 0.723E+01 0.931E+00 0.198E+01 -.480E+00 0.103E-03 0.122E-02 -.136E-03 0.525E+02 0.539E+01 0.675E+01 -.516E+02 -.737E+01 -.723E+01 -.931E+00 0.198E+01 0.480E+00 -.103E-03 0.122E-02 0.136E-03 0.525E+02 -.539E+01 0.675E+01 -.516E+02 0.737E+01 -.723E+01 -.931E+00 -.198E+01 0.480E+00 -.103E-03 -.122E-02 0.136E-03 -.525E+02 -.539E+01 -.675E+01 0.516E+02 0.737E+01 0.723E+01 0.931E+00 -.198E+01 -.480E+00 0.103E-03 -.122E-02 -.136E-03 0.541E+02 -.669E+01 0.108E+02 -.567E+02 0.833E+01 -.108E+02 0.257E+01 -.163E+01 0.748E-01 -.755E-03 -.130E-03 -.444E-02 -.541E+02 -.669E+01 -.108E+02 0.567E+02 0.833E+01 0.108E+02 -.257E+01 -.163E+01 -.748E-01 0.754E-03 -.130E-03 0.444E-02 -.541E+02 0.669E+01 -.108E+02 0.567E+02 -.833E+01 0.108E+02 -.257E+01 0.163E+01 -.748E-01 0.755E-03 0.130E-03 0.444E-02 0.541E+02 0.669E+01 0.108E+02 -.567E+02 -.833E+01 -.108E+02 0.257E+01 0.163E+01 0.748E-01 -.754E-03 0.130E-03 -.444E-02 0.714E+01 -.429E-06 -.538E+02 -.749E+01 0.107E-04 0.541E+02 0.349E+00 0.000E+00 -.239E+00 0.734E-04 -.816E-07 0.314E-02 -.714E+01 0.429E-06 0.538E+02 0.749E+01 -.107E-04 -.541E+02 -.349E+00 0.000E+00 0.239E+00 -.734E-04 0.816E-07 -.314E-02 0.356E+02 -.581E-06 0.708E+02 -.362E+02 0.744E-05 -.713E+02 0.574E+00 0.000E+00 0.461E+00 0.313E-02 -.545E-07 0.181E-02 -.356E+02 0.581E-06 -.708E+02 0.362E+02 -.744E-05 0.713E+02 -.574E+00 0.000E+00 -.461E+00 -.313E-02 0.545E-07 -.181E-02 0.208E+02 -.817E+02 0.321E+02 -.211E+02 0.819E+02 -.325E+02 0.251E+00 -.134E+00 0.402E+00 -.220E-02 0.349E-03 0.210E-02 -.208E+02 -.817E+02 -.321E+02 0.211E+02 0.819E+02 0.325E+02 -.251E+00 -.134E+00 -.402E+00 0.220E-02 0.349E-03 -.210E-02 -.208E+02 0.817E+02 -.321E+02 0.211E+02 -.819E+02 0.325E+02 -.251E+00 0.134E+00 -.402E+00 0.220E-02 -.349E-03 -.210E-02 0.208E+02 0.817E+02 0.321E+02 -.211E+02 -.819E+02 -.325E+02 0.251E+00 0.134E+00 0.402E+00 -.220E-02 -.349E-03 0.210E-02 0.215E+02 -.230E+03 0.102E+03 -.313E+02 0.266E+03 -.122E+03 0.986E+01 -.354E+02 0.203E+02 0.174E-02 -.337E-02 0.142E-02 -.215E+02 -.230E+03 -.102E+03 0.313E+02 0.266E+03 0.122E+03 -.986E+01 -.354E+02 -.203E+02 -.174E-02 -.337E-02 -.142E-02 -.215E+02 0.230E+03 -.102E+03 0.313E+02 -.266E+03 0.122E+03 -.986E+01 0.354E+02 -.203E+02 -.174E-02 0.337E-02 -.142E-02 0.215E+02 0.230E+03 0.102E+03 -.313E+02 -.266E+03 -.122E+03 0.986E+01 0.354E+02 0.203E+02 0.174E-02 0.337E-02 0.142E-02 0.114E+02 0.235E+03 0.111E+03 -.198E+02 -.271E+03 -.134E+03 0.846E+01 0.361E+02 0.223E+02 0.153E-04 -.535E-03 -.109E-03 -.114E+02 0.235E+03 -.111E+03 0.198E+02 -.271E+03 0.134E+03 -.846E+01 0.361E+02 -.223E+02 -.154E-04 -.535E-03 0.109E-03 -.114E+02 -.235E+03 -.111E+03 0.198E+02 0.271E+03 0.134E+03 -.846E+01 -.361E+02 -.223E+02 -.153E-04 0.535E-03 0.109E-03 0.114E+02 -.235E+03 0.111E+03 -.198E+02 0.271E+03 -.134E+03 0.846E+01 -.361E+02 0.223E+02 0.154E-04 0.535E-03 -.109E-03 0.368E+02 0.175E+02 -.234E+03 -.510E+02 -.197E+02 0.274E+03 0.143E+02 0.218E+01 -.409E+02 -.108E-02 0.980E-03 -.661E-05 -.368E+02 0.175E+02 0.234E+03 0.510E+02 -.197E+02 -.274E+03 -.143E+02 0.218E+01 0.409E+02 0.108E-02 0.980E-03 0.662E-05 -.368E+02 -.175E+02 0.234E+03 0.510E+02 0.197E+02 -.274E+03 -.143E+02 -.218E+01 0.409E+02 0.108E-02 -.980E-03 0.661E-05 0.368E+02 -.175E+02 -.234E+03 -.510E+02 0.197E+02 0.274E+03 0.143E+02 -.218E+01 -.409E+02 -.108E-02 -.980E-03 -.662E-05 -.117E+02 -.203E+03 0.979E+02 0.339E+01 0.237E+03 -.114E+03 0.840E+01 -.341E+02 0.162E+02 0.842E-04 0.217E-02 0.309E-03 0.117E+02 -.203E+03 -.979E+02 -.339E+01 0.237E+03 0.114E+03 -.840E+01 -.341E+02 -.162E+02 -.842E-04 0.217E-02 -.309E-03 0.117E+02 0.203E+03 -.979E+02 -.339E+01 -.237E+03 0.114E+03 -.840E+01 0.341E+02 -.162E+02 -.842E-04 -.217E-02 -.309E-03 -.117E+02 0.203E+03 0.979E+02 0.339E+01 -.237E+03 -.114E+03 0.840E+01 0.341E+02 0.162E+02 0.842E-04 -.217E-02 0.309E-03 0.475E+01 0.193E+03 0.103E+03 -.151E+02 -.225E+03 -.119E+03 0.104E+02 0.320E+02 0.158E+02 0.205E-02 0.426E-02 0.608E-03 -.475E+01 0.193E+03 -.103E+03 0.151E+02 -.225E+03 0.119E+03 -.104E+02 0.320E+02 -.158E+02 -.205E-02 0.426E-02 -.608E-03 -.475E+01 -.193E+03 -.103E+03 0.151E+02 0.225E+03 0.119E+03 -.104E+02 -.320E+02 -.158E+02 -.205E-02 -.426E-02 -.608E-03 0.475E+01 -.193E+03 0.103E+03 -.151E+02 0.225E+03 -.119E+03 0.104E+02 -.320E+02 0.158E+02 0.205E-02 -.426E-02 0.608E-03 0.233E+02 -.180E+02 -.224E+03 -.359E+02 0.199E+02 0.263E+03 0.126E+02 -.194E+01 -.390E+02 0.199E-02 0.311E-03 0.112E-02 -.233E+02 -.180E+02 0.224E+03 0.359E+02 0.199E+02 -.263E+03 -.126E+02 -.194E+01 0.390E+02 -.199E-02 0.311E-03 -.112E-02 -.233E+02 0.180E+02 0.224E+03 0.359E+02 -.199E+02 -.263E+03 -.126E+02 0.194E+01 0.390E+02 -.199E-02 -.311E-03 -.112E-02 0.233E+02 0.180E+02 -.224E+03 -.359E+02 -.199E+02 0.263E+03 0.126E+02 0.194E+01 -.390E+02 0.199E-02 -.311E-03 0.112E-02 -.246E+03 -.465E+02 -.145E+02 0.286E+03 0.529E+02 0.187E+02 -.403E+02 -.633E+01 -.427E+01 0.411E-03 0.932E-03 -.750E-03 0.246E+03 -.465E+02 0.145E+02 -.286E+03 0.529E+02 -.187E+02 0.403E+02 -.633E+01 0.427E+01 -.411E-03 0.932E-03 0.750E-03 0.246E+03 0.465E+02 0.145E+02 -.286E+03 -.529E+02 -.187E+02 0.403E+02 0.633E+01 0.427E+01 -.411E-03 -.932E-03 0.750E-03 -.246E+03 0.465E+02 -.145E+02 0.286E+03 -.529E+02 0.187E+02 -.403E+02 0.633E+01 -.427E+01 0.411E-03 -.932E-03 -.750E-03 -.281E+03 0.173E+02 -.134E+01 0.328E+03 -.193E+02 0.239E+01 -.470E+02 0.197E+01 -.110E+01 -.278E-02 0.448E-03 0.791E-03 0.281E+03 0.173E+02 0.134E+01 -.328E+03 -.193E+02 -.239E+01 0.470E+02 0.197E+01 0.110E+01 0.278E-02 0.448E-03 -.791E-03 0.281E+03 -.173E+02 0.134E+01 -.328E+03 0.193E+02 -.239E+01 0.470E+02 -.197E+01 0.110E+01 0.278E-02 -.448E-03 -.791E-03 -.281E+03 -.173E+02 -.134E+01 0.328E+03 0.193E+02 0.239E+01 -.470E+02 -.197E+01 -.110E+01 -.278E-02 -.448E-03 0.791E-03 -.125E+02 0.647E-05 -.124E+03 -.302E+01 0.222E-05 0.921E+02 0.155E+02 0.000E+00 0.316E+02 0.123E-02 0.123E-07 0.282E-02 0.125E+02 -.647E-05 0.124E+03 0.302E+01 -.222E-05 -.921E+02 -.155E+02 0.000E+00 -.316E+02 -.123E-02 -.123E-07 -.282E-02 -.857E+00 0.349E-05 -.109E+03 -.318E+01 -.454E-06 0.765E+02 0.405E+01 0.000E+00 0.330E+02 -.555E-03 0.247E-07 -.280E-02 0.857E+00 -.349E-05 0.109E+03 0.318E+01 0.454E-06 -.765E+02 -.405E+01 0.000E+00 -.330E+02 0.555E-03 -.248E-07 0.280E-02 0.279E+02 0.529E+02 -.234E+01 -.322E+02 -.210E+02 -.776E+01 0.432E+01 -.319E+02 0.101E+02 0.953E-03 0.113E-02 -.744E-03 -.279E+02 0.529E+02 0.234E+01 0.322E+02 -.210E+02 0.776E+01 -.432E+01 -.319E+02 -.101E+02 -.953E-03 0.113E-02 0.744E-03 -.279E+02 -.529E+02 0.234E+01 0.322E+02 0.210E+02 0.776E+01 -.432E+01 0.319E+02 -.101E+02 -.953E-03 -.113E-02 0.744E-03 0.279E+02 -.529E+02 -.234E+01 -.322E+02 0.210E+02 -.776E+01 0.432E+01 0.319E+02 0.101E+02 0.953E-03 -.113E-02 -.744E-03 0.198E+02 -.108E+03 0.155E+03 -.550E+02 0.101E+03 -.173E+03 0.351E+02 0.666E+01 0.181E+02 0.456E-03 0.187E-02 0.266E-02 -.198E+02 -.108E+03 -.155E+03 0.550E+02 0.101E+03 0.173E+03 -.351E+02 0.666E+01 -.181E+02 -.456E-03 0.187E-02 -.266E-02 -.198E+02 0.108E+03 -.155E+03 0.550E+02 -.101E+03 0.173E+03 -.351E+02 -.666E+01 -.181E+02 -.456E-03 -.187E-02 -.266E-02 0.198E+02 0.108E+03 0.155E+03 -.550E+02 -.101E+03 -.173E+03 0.351E+02 -.666E+01 0.181E+02 0.456E-03 -.187E-02 0.266E-02 0.211E+02 0.964E+02 0.125E+03 -.574E+02 -.831E+02 -.130E+03 0.364E+02 -.133E+02 0.461E+01 0.256E-03 0.182E-02 -.311E-02 -.211E+02 0.964E+02 -.125E+03 0.574E+02 -.831E+02 0.130E+03 -.364E+02 -.133E+02 -.461E+01 -.256E-03 0.182E-02 0.311E-02 -.211E+02 -.964E+02 -.125E+03 0.574E+02 0.831E+02 0.130E+03 -.364E+02 0.133E+02 -.461E+01 -.256E-03 -.182E-02 0.311E-02 0.211E+02 -.964E+02 0.125E+03 -.574E+02 0.831E+02 -.130E+03 0.364E+02 0.133E+02 0.461E+01 0.256E-03 -.182E-02 -.311E-02 -.173E+02 0.335E+02 -.280E+02 0.390E+02 -.116E+02 0.411E+02 -.217E+02 -.219E+02 -.131E+02 -.105E-03 0.971E-03 0.147E-02 0.173E+02 0.335E+02 0.280E+02 -.390E+02 -.116E+02 -.411E+02 0.217E+02 -.219E+02 0.131E+02 0.105E-03 0.971E-03 -.147E-02 0.173E+02 -.335E+02 0.280E+02 -.390E+02 0.116E+02 -.411E+02 0.217E+02 0.219E+02 0.131E+02 0.105E-03 -.971E-03 -.147E-02 -.173E+02 -.335E+02 -.280E+02 0.390E+02 0.116E+02 0.411E+02 -.217E+02 0.219E+02 -.131E+02 -.105E-03 -.971E-03 0.147E-02 0.351E+02 0.439E-05 -.538E+02 -.635E+02 -.104E-05 0.309E+02 0.284E+02 0.271E-19 0.229E+02 0.516E-03 0.992E-08 -.262E-02 -.351E+02 -.439E-05 0.538E+02 0.635E+02 0.104E-05 -.309E+02 -.284E+02 -.271E-19 -.229E+02 -.516E-03 -.993E-08 0.262E-02 -.744E+02 0.132E-05 -.336E+02 0.823E+02 0.108E-06 0.348E+02 -.791E+01 0.000E+00 -.110E+01 0.518E-03 -.131E-07 0.293E-03 0.744E+02 -.132E-05 0.336E+02 -.823E+02 -.108E-06 -.348E+02 0.791E+01 0.000E+00 0.110E+01 -.518E-03 0.131E-07 -.293E-03 0.277E+02 0.216E-06 -.958E+02 -.313E+02 0.435E-06 0.103E+03 0.365E+01 0.424E-21 -.765E+01 0.269E-03 -.136E-07 0.478E-03 -.277E+02 -.216E-06 0.958E+02 0.313E+02 -.435E-06 -.103E+03 -.365E+01 -.424E-21 0.765E+01 -.269E-03 0.136E-07 -.478E-03 -.535E+02 0.698E-06 -.393E+02 0.603E+02 0.421E-07 0.422E+02 -.677E+01 0.000E+00 -.287E+01 -.821E-03 0.156E-10 -.867E-03 0.535E+02 -.698E-06 0.393E+02 -.603E+02 -.421E-07 -.422E+02 0.677E+01 0.000E+00 0.287E+01 0.821E-03 -.176E-10 0.867E-03 0.484E+02 -.217E-06 -.895E+02 -.536E+02 0.149E-06 0.962E+02 0.523E+01 0.000E+00 -.663E+01 0.203E-03 0.103E-08 -.815E-03 -.484E+02 0.217E-06 0.895E+02 0.536E+02 -.149E-06 -.962E+02 -.523E+01 0.000E+00 0.663E+01 -.203E-03 -.103E-08 0.815E-03 -.348E+02 0.278E+02 -.495E+02 0.391E+02 -.297E+02 0.547E+02 -.430E+01 0.194E+01 -.523E+01 -.528E-04 0.145E-03 -.553E-03 0.348E+02 0.278E+02 0.495E+02 -.391E+02 -.297E+02 -.547E+02 0.430E+01 0.194E+01 0.523E+01 0.528E-04 0.145E-03 0.553E-03 0.348E+02 -.278E+02 0.495E+02 -.391E+02 0.297E+02 -.547E+02 0.430E+01 -.194E+01 0.523E+01 0.528E-04 -.145E-03 0.553E-03 -.348E+02 -.278E+02 -.495E+02 0.391E+02 0.297E+02 0.547E+02 -.430E+01 -.194E+01 -.523E+01 -.528E-04 -.145E-03 -.553E-03 0.424E+02 0.647E+02 0.195E+02 -.467E+02 -.708E+02 -.214E+02 0.425E+01 0.607E+01 0.191E+01 0.178E-03 0.268E-03 -.115E-03 -.424E+02 0.647E+02 -.195E+02 0.467E+02 -.708E+02 0.214E+02 -.425E+01 0.607E+01 -.191E+01 -.178E-03 0.268E-03 0.115E-03 -.424E+02 -.647E+02 -.195E+02 0.467E+02 0.708E+02 0.214E+02 -.425E+01 -.607E+01 -.191E+01 -.178E-03 -.268E-03 0.115E-03 0.424E+02 -.647E+02 0.195E+02 -.467E+02 0.708E+02 -.214E+02 0.425E+01 -.607E+01 0.191E+01 0.178E-03 -.268E-03 -.115E-03 -.627E+02 -.186E+02 0.470E+02 0.697E+02 0.183E+02 -.506E+02 -.697E+01 0.363E+00 0.360E+01 0.331E-06 0.216E-03 0.391E-03 0.627E+02 -.186E+02 -.470E+02 -.697E+02 0.183E+02 0.506E+02 0.697E+01 0.363E+00 -.360E+01 -.337E-06 0.216E-03 -.391E-03 0.627E+02 0.186E+02 -.470E+02 -.697E+02 -.183E+02 0.506E+02 0.697E+01 -.363E+00 -.360E+01 -.331E-06 -.216E-03 -.391E-03 -.627E+02 0.186E+02 0.470E+02 0.697E+02 -.183E+02 -.506E+02 -.697E+01 -.363E+00 0.360E+01 0.337E-06 -.216E-03 0.391E-03 -.192E+02 -.457E+02 -.241E+02 0.205E+02 0.492E+02 0.310E+02 -.129E+01 -.355E+01 -.689E+01 -.453E-05 0.242E-03 0.331E-03 0.192E+02 -.457E+02 0.241E+02 -.205E+02 0.492E+02 -.310E+02 0.129E+01 -.355E+01 0.689E+01 0.453E-05 0.242E-03 -.331E-03 0.192E+02 0.457E+02 0.241E+02 -.205E+02 -.492E+02 -.310E+02 0.129E+01 0.355E+01 0.689E+01 0.453E-05 -.242E-03 -.331E-03 -.192E+02 0.457E+02 -.241E+02 0.205E+02 -.492E+02 0.310E+02 -.129E+01 0.355E+01 -.689E+01 -.453E-05 -.242E-03 0.331E-03 -.536E+02 0.285E+02 0.654E+02 0.593E+02 -.294E+02 -.714E+02 -.572E+01 0.834E+00 0.606E+01 0.574E-04 0.222E-03 -.207E-03 0.536E+02 0.285E+02 -.654E+02 -.593E+02 -.294E+02 0.714E+02 0.572E+01 0.834E+00 -.606E+01 -.574E-04 0.222E-03 0.207E-03 0.536E+02 -.285E+02 -.654E+02 -.593E+02 0.294E+02 0.714E+02 0.572E+01 -.834E+00 -.606E+01 -.574E-04 -.222E-03 0.207E-03 -.536E+02 -.285E+02 0.654E+02 0.593E+02 0.294E+02 -.714E+02 -.572E+01 -.834E+00 0.606E+01 0.574E-04 -.222E-03 -.207E-03 -.288E+02 0.481E+02 -.232E+02 0.313E+02 -.519E+02 0.296E+02 -.247E+01 0.381E+01 -.647E+01 0.495E-04 0.172E-03 -.486E-03 0.288E+02 0.481E+02 0.232E+02 -.313E+02 -.519E+02 -.296E+02 0.247E+01 0.381E+01 0.647E+01 -.495E-04 0.172E-03 0.486E-03 0.288E+02 -.481E+02 0.232E+02 -.313E+02 0.519E+02 -.296E+02 0.247E+01 -.381E+01 0.647E+01 -.495E-04 -.172E-03 0.486E-03 -.288E+02 -.481E+02 -.232E+02 0.313E+02 0.519E+02 0.296E+02 -.247E+01 -.381E+01 -.647E+01 0.495E-04 -.172E-03 -.486E-03 -.275E+01 0.803E+02 -.230E+01 0.345E+01 -.880E+02 0.163E+01 -.731E+00 0.769E+01 0.661E+00 0.886E-04 -.108E-03 0.205E-03 0.275E+01 0.803E+02 0.230E+01 -.345E+01 -.880E+02 -.163E+01 0.731E+00 0.769E+01 -.661E+00 -.886E-04 -.108E-03 -.205E-03 0.275E+01 -.803E+02 0.230E+01 -.345E+01 0.880E+02 -.163E+01 0.731E+00 -.769E+01 -.661E+00 -.886E-04 0.108E-03 -.205E-03 -.275E+01 -.803E+02 -.230E+01 0.345E+01 0.880E+02 0.163E+01 -.731E+00 -.769E+01 0.661E+00 0.886E-04 0.108E-03 0.205E-03 0.467E+02 -.114E+02 0.215E+02 -.535E+02 0.132E+02 -.253E+02 0.679E+01 -.185E+01 0.380E+01 -.234E-03 0.219E-03 0.122E-03 -.467E+02 -.114E+02 -.215E+02 0.535E+02 0.132E+02 0.253E+02 -.679E+01 -.185E+01 -.380E+01 0.234E-03 0.219E-03 -.122E-03 -.467E+02 0.114E+02 -.215E+02 0.535E+02 -.132E+02 0.253E+02 -.679E+01 0.185E+01 -.380E+01 0.234E-03 -.219E-03 -.122E-03 0.467E+02 0.114E+02 0.215E+02 -.535E+02 -.132E+02 -.253E+02 0.679E+01 0.185E+01 0.380E+01 -.234E-03 -.219E-03 0.122E-03 -.595E+02 0.371E-06 0.153E+02 0.666E+02 -.125E-05 -.177E+02 -.710E+01 0.000E+00 0.246E+01 0.509E-03 0.153E-07 -.593E-03 0.595E+02 -.371E-06 -.153E+02 -.666E+02 0.125E-05 0.177E+02 0.710E+01 0.000E+00 -.246E+01 -.509E-03 -.153E-07 0.593E-03 0.132E+02 -.102E-06 -.802E+02 -.136E+02 -.996E-07 0.884E+02 0.399E+00 0.000E+00 -.814E+01 -.169E-03 0.893E-08 0.726E-03 -.132E+02 0.102E-06 0.802E+02 0.136E+02 0.996E-07 -.884E+02 -.399E+00 0.000E+00 0.814E+01 0.169E-03 -.893E-08 -.726E-03 ----------------------------------------------------------------------------------------------- 0.609E-10 0.234E-10 -.251E-10 -.512E-12 0.111E-12 0.412E-12 -.240E-13 0.866E-14 0.355E-14 -.135E-10 -.168E-10 -.993E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44832 -0.00000 3.86914 0.003429 -0.000000 -0.001650 5.53668 -0.00000 5.48567 -0.003429 -0.000000 0.001650 2.91368 -0.00000 8.86908 0.001206 -0.000000 0.005634 16.07132 -0.00000 0.48573 -0.001206 -0.000000 -0.005634 23.02798 4.92755 7.78034 -0.003787 -0.001860 0.008144 15.88132 4.92755 1.32706 0.003787 -0.001860 -0.008144 5.91917 3.09109 1.45076 0.003787 0.001860 -0.008144 13.06583 3.09109 7.90404 -0.003787 0.001860 0.008144 9.49250 -0.00000 4.67740 -0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51143 4.00932 4.73925 -0.000000 -0.000000 0.000000 14.47357 4.00932 4.61555 -0.000000 -0.000000 0.000000 19.72481 4.01463 2.13041 0.010498 -0.006541 -0.004158 19.18449 4.01463 6.97699 -0.010498 -0.006541 0.004158 9.22234 4.00401 7.10069 -0.010498 0.006541 0.004158 9.76266 4.00401 2.25411 0.010498 0.006541 -0.004158 21.35397 5.26959 4.69661 0.001470 -0.007158 0.016642 17.55533 5.26959 4.41078 -0.001470 -0.007158 -0.016642 7.59318 2.74906 4.53449 -0.001470 0.007158 -0.016642 11.39182 2.74906 4.82032 0.001470 0.007158 0.016642 17.05738 2.75393 9.27117 -0.012714 0.008137 -0.016575 21.85192 2.75393 -0.16377 0.012714 0.008137 0.016575 11.88977 5.26471 -0.04007 0.012714 -0.008137 0.016575 7.09523 5.26471 9.39487 -0.012714 -0.008137 -0.016575 3.93121 -0.00000 2.53636 0.001671 -0.000000 0.004177 15.05379 -0.00000 6.81844 -0.001671 -0.000000 -0.004177 2.23235 -0.00000 5.75548 0.010045 -0.000000 0.014166 16.75265 -0.00000 3.59932 -0.010045 -0.000000 -0.014166 23.46232 6.22197 0.99883 -0.001229 0.003425 -0.012581 15.44698 6.22197 8.10857 0.001229 0.003425 0.012581 5.48483 1.79667 8.23227 0.001229 -0.003425 0.012581 13.50017 1.79667 1.12253 -0.001229 -0.003425 -0.012581 20.45467 3.86514 8.56390 -0.000583 -0.001749 -0.012887 18.45463 3.86514 0.54350 0.000583 -0.001749 0.012887 8.49248 4.15350 0.66720 0.000583 0.001749 0.012887 10.49252 4.15350 8.68760 -0.000583 0.001749 -0.012887 20.95248 4.16462 3.79880 0.006693 0.017042 -0.001014 17.95682 4.16462 5.30860 -0.006693 0.017042 0.001014 7.99467 3.85402 5.43230 -0.006693 -0.017042 0.001014 10.99033 3.85402 3.92250 0.006693 -0.017042 -0.001014 20.76854 5.07704 6.03828 -0.004340 0.009744 0.002720 18.14076 5.07704 3.06912 0.004340 0.009744 -0.002720 8.17861 2.94161 3.19282 0.004340 -0.009744 -0.002720 10.80639 2.94161 6.16198 -0.004340 -0.009744 0.002720 20.91056 6.58579 4.11170 0.009725 -0.025769 0.009974 17.99874 6.58579 4.99570 -0.009725 -0.025769 -0.009974 8.03659 1.43286 5.11940 -0.009725 0.025769 -0.009974 10.94841 1.43286 4.23540 0.009725 0.025769 0.009974 20.38936 1.45284 8.86508 -0.000706 -0.001316 -0.012845 18.51994 1.45284 0.24232 0.000706 -0.001316 0.012845 8.55779 6.56580 0.36602 0.000706 0.001316 0.012845 10.42721 6.56580 8.98878 -0.000706 0.001316 -0.012845 21.31712 2.96064 1.21220 -0.015016 0.001921 0.018527 17.59218 2.96064 7.89520 0.015016 0.001921 -0.018527 7.63003 5.05801 8.01890 0.015016 -0.001921 -0.018527 11.35497 5.05801 1.33590 -0.015016 -0.001921 0.018527 22.84081 5.34153 4.80698 -0.005436 -0.000150 -0.012787 16.06849 5.34153 4.30041 0.005436 -0.000150 0.012787 6.10634 2.67711 4.42412 0.005436 0.000150 0.012787 12.87866 2.67711 4.93068 -0.005436 0.000150 -0.012787 3.39702 2.68891 0.10233 0.018517 0.002577 -0.006989 15.58798 2.68891 9.25247 -0.018517 0.002577 0.006989 25.55013 5.32974 9.12877 -0.018517 -0.002577 0.006989 13.35917 5.32974 -0.02137 0.018517 -0.002577 -0.006989 0.78194 -0.00000 1.92353 -0.010395 -0.000000 0.007683 18.20306 -0.00000 7.43127 0.010395 -0.000000 -0.007683 10.00846 -0.00000 6.63963 0.008114 -0.000000 0.009668 8.97654 -0.00000 2.71517 -0.008114 -0.000000 -0.009668 3.64746 2.72659 6.11160 -0.002406 0.006728 0.011998 15.33754 2.72659 3.24320 0.002406 0.006728 -0.011998 25.29969 5.29206 3.11950 0.002406 -0.006728 -0.011998 13.60961 5.29206 5.98790 -0.002406 -0.006728 0.011998 20.45802 5.83776 1.46729 -0.005057 0.003205 -0.003417 18.45128 5.83776 7.64011 0.005057 0.003205 0.003417 8.48913 2.18088 7.76381 0.005057 -0.003205 0.003417 10.49587 2.18088 1.59099 -0.005057 -0.003205 -0.003417 19.81739 2.16966 6.23175 0.016981 0.022022 0.002805 19.09191 2.16966 2.87564 -0.016981 0.022022 -0.002805 9.12976 5.84899 2.99935 -0.016981 -0.022022 -0.002805 9.85524 5.84899 6.35546 0.016981 -0.022022 0.002805 3.61395 3.00340 3.18835 -0.006501 0.004435 0.000307 15.37105 3.00340 6.16645 0.006501 0.004435 -0.000307 25.33320 5.01524 6.04275 0.006501 -0.004435 -0.000307 13.57610 5.01524 3.06465 -0.006501 -0.004435 0.000307 12.26968 -0.00000 7.94167 0.012536 -0.000000 -0.002376 6.71532 -0.00000 1.41313 -0.012536 -0.000000 0.002376 1.75417 -0.00000 2.07469 -0.008865 -0.000000 0.011584 17.23083 -0.00000 7.28011 0.008865 -0.000000 -0.011584 0.37426 -0.00000 2.80564 -0.017576 -0.000000 -0.006774 18.61074 -0.00000 6.54917 0.017576 -0.000000 0.006774 10.92265 -0.00000 7.04348 0.004251 -0.000000 0.009208 8.06235 -0.00000 2.31132 -0.004251 -0.000000 -0.009208 9.41099 -0.00000 7.40581 0.001628 -0.000000 -0.002497 9.57401 -0.00000 1.94899 -0.001628 -0.000000 0.002497 4.25680 2.42680 6.85394 -0.000673 0.005141 -0.008215 14.72820 2.42680 2.50086 0.000673 0.005141 0.008215 24.69035 5.59184 2.37716 0.000673 -0.005141 0.008215 14.21895 5.59184 6.73024 -0.000673 -0.005141 -0.008215 3.10972 1.92788 5.87372 0.005063 -0.001597 0.005243 15.87528 1.92788 3.48108 -0.005063 -0.001597 -0.005243 25.83743 6.09077 3.35738 -0.005063 0.001597 -0.005243 13.07187 6.09077 5.75002 0.005063 0.001597 0.005243 21.34637 5.79488 1.03520 -0.001485 -0.002361 0.005832 17.56293 5.79488 8.07220 0.001485 -0.002361 -0.005832 7.60078 2.22377 8.19590 0.001485 0.002361 -0.005832 11.38422 2.22377 1.15890 -0.001485 0.002361 0.005832 20.64311 6.28049 2.33143 -0.004599 -0.006114 -0.000087 18.26619 6.28049 6.77597 0.004599 -0.006114 0.000087 8.30404 1.73816 6.89967 0.004599 0.006114 0.000087 10.68096 1.73816 2.45513 -0.004599 0.006114 -0.000087 20.49981 2.06975 5.54256 -0.001508 0.012758 -0.006743 18.40949 2.06975 3.56484 0.001508 0.012758 0.006743 8.44734 5.94889 3.68854 0.001508 -0.012758 0.006743 10.53766 5.94889 5.66626 -0.001508 -0.012758 -0.006743 20.14923 1.69087 7.03023 0.007610 -0.007936 -0.006792 18.76007 1.69087 2.07717 -0.007610 -0.007936 0.006792 8.79792 6.32777 2.20087 -0.007610 0.007936 0.006792 10.18708 6.32777 7.15393 0.007610 0.007936 -0.006792 3.69836 2.02198 3.09816 -0.002505 -0.003684 0.003807 15.28665 2.02198 6.25664 0.002505 -0.003684 -0.003807 25.24879 5.99666 6.13294 0.002505 0.003684 -0.003807 13.66050 5.99666 2.97446 -0.002505 0.003684 0.003807 22.69816 3.21877 2.47032 0.002244 -0.008133 0.001068 16.21114 3.21877 6.63708 -0.002244 -0.008133 -0.001068 6.24899 4.79988 6.76078 -0.002244 0.008133 -0.001068 12.73601 4.79988 2.59402 0.002244 0.008133 0.001068 13.21653 -0.00000 7.64506 0.004723 -0.000000 -0.011147 5.76847 -0.00000 1.70974 -0.004723 -0.000000 0.011147 12.24841 -0.00000 8.92225 -0.004487 -0.000000 -0.005800 6.73659 -0.00000 0.43255 0.004487 -0.000000 0.005800 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8332383080 eV energy without entropy= -689.8332383080 energy(sigma->0) = -689.83323831 d Force = 0.6665984E-03[ 0.495E-03, 0.838E-03] d Energy = 0.6677629E-03-0.116E-05 d Force =-0.8103938E+00[-0.810E+00,-0.811E+00] d Ewald =-0.1165472E+01 0.355E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000668 1 .order -0.000647 -0.000824 -0.000469 (g-gl).g = 0.229E-02 g.g = 0.239E-02 gl.gl = 0.242E-02 g(Force) = 0.234E-02 g(Stress)= 0.456E-04 ortho = 0.146E-03 gamma = 0.94517 trial = 0.32636 opt step = 0.75709 (harmonic = 0.75709) maximal distance =0.00508575 next E = -689.833527 (d E = -0.00096) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.8365644E-04 (-0.1673115E-01) number of electron 560.0000009 magnetization augmentation part 35.0889286 magnetization free energy = -0.677535992914E+03 energy without entropy= -0.677535992914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3604999E-03 (-0.4264018E-03) number of electron 560.0000009 magnetization augmentation part 35.0873593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9378 0.9378 free energy = -0.677536353414E+03 energy without entropy= -0.677536353414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2517126E-04 (-0.9674022E-05) number of electron 560.0000009 magnetization augmentation part 35.0872835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4793 1.0420 1.9166 free energy = -0.677536328243E+03 energy without entropy= -0.677536328243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7129471E-05 (-0.7215429E-05) number of electron 560.0000009 magnetization augmentation part 35.0872835 magnetization free energy = -0.677536321113E+03 energy without entropy= -0.677536321113E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5539 2 -35.5539 3 -35.1927 4 -35.1927 5 -35.0996 6 -35.0996 7 -35.0996 8 -35.0996 9 -39.1483 10 -39.2152 11 -39.0874 12 -39.0874 13 -39.0834 14 -39.0834 15 -39.0834 16 -39.0834 17 -95.1576 18 -95.1576 19 -95.1576 20 -95.1576 21 -94.8830 22 -94.8830 23 -94.8830 24 -94.8830 25 -93.8978 26 -93.8978 27 -93.3826 28 -93.3826 29 -93.2618 30 -93.2618 31 -93.2618 32 -93.2618 33 -74.4489 34 -74.4489 35 -74.4489 36 -74.4489 37 -74.6479 38 -74.6479 39 -74.6479 40 -74.6479 41 -74.6400 42 -74.6400 43 -74.6400 44 -74.6400 45 -74.8384 46 -74.8384 47 -74.8384 48 -74.8384 49 -74.6357 50 -74.6357 51 -74.6357 52 -74.6357 53 -74.5358 54 -74.5358 55 -74.5358 56 -74.5358 57 -74.7298 58 -74.7298 59 -74.7298 60 -74.7298 61 -74.2082 62 -74.2082 63 -74.2082 64 -74.2082 65 -75.2152 66 -75.2152 67 -74.9123 68 -74.9123 69 -75.1289 70 -75.1289 71 -75.1289 72 -75.1289 73 -74.8910 74 -74.8910 75 -74.8910 76 -74.8910 77 -75.3080 78 -75.3080 79 -75.3080 80 -75.3080 81 -75.1717 82 -75.1717 83 -75.1717 84 -75.1717 85 -75.0796 86 -75.0796 87 -38.7358 88 -38.7358 89 -39.1004 90 -39.1004 91 -38.0648 92 -38.0648 93 -38.9907 94 -38.9907 95 -38.2784 96 -38.2784 97 -38.2784 98 -38.2784 99 -38.5984 100 -38.5984 101 -38.5984 102 -38.5984 103 -38.2924 104 -38.2924 105 -38.2924 106 -38.2924 107 -38.5260 108 -38.5260 109 -38.5260 110 -38.5260 111 -39.0688 112 -39.0687 113 -39.0688 114 -39.0687 115 -38.7477 116 -38.7477 117 -38.7477 118 -38.7477 119 -38.6551 120 -38.6551 121 -38.6551 122 -38.6551 123 -38.5236 124 -38.5236 125 -38.5236 126 -38.5236 127 -38.5883 128 -38.5883 129 -38.7458 130 -38.7458 E-fermi : -0.2799 XC(G=0): -8.5163 alpha+bet : -7.6886 Fermi energy: -0.2798792206 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2697 2.00000 2 -28.2697 2.00000 3 -27.9251 2.00000 4 -27.9251 2.00000 5 -27.8273 2.00000 6 -27.8273 2.00000 7 -27.8213 2.00000 8 -27.8212 2.00000 9 -23.5718 2.00000 10 -23.5630 2.00000 11 -23.5073 2.00000 12 -23.5043 2.00000 13 -23.2933 2.00000 14 -23.2876 2.00000 15 -23.2322 2.00000 16 -23.2278 2.00000 17 -20.0901 2.00000 18 -20.0683 2.00000 19 -20.0180 2.00000 20 -20.0021 2.00000 21 -19.9558 2.00000 22 -19.9306 2.00000 23 -19.9273 2.00000 24 -19.9258 2.00000 25 -19.8461 2.00000 26 -19.8386 2.00000 27 -19.8376 2.00000 28 -19.8284 2.00000 29 -19.7367 2.00000 30 -19.7335 2.00000 31 -19.7066 2.00000 32 -19.7034 2.00000 33 -19.6947 2.00000 34 -19.6835 2.00000 35 -19.6759 2.00000 36 -19.6721 2.00000 37 -19.4382 2.00000 38 -19.3991 2.00000 39 -19.3878 2.00000 40 -19.3802 2.00000 41 -19.3399 2.00000 42 -19.3385 2.00000 43 -19.3187 2.00000 44 -19.3139 2.00000 45 -19.2957 2.00000 46 -19.2952 2.00000 47 -19.2467 2.00000 48 -19.2395 2.00000 49 -19.2200 2.00000 50 -19.1773 2.00000 51 -19.1363 2.00000 52 -19.1163 2.00000 53 -19.1119 2.00000 54 -19.0995 2.00000 55 -19.0521 2.00000 56 -19.0494 2.00000 57 -19.0485 2.00000 58 -19.0325 2.00000 59 -18.9954 2.00000 60 -18.9742 2.00000 61 -18.9367 2.00000 62 -18.9120 2.00000 63 -13.5458 2.00000 64 -13.5445 2.00000 65 -13.0089 2.00000 66 -13.0031 2.00000 67 -12.9542 2.00000 68 -12.9514 2.00000 69 -12.8731 2.00000 70 -12.8699 2.00000 71 -11.7714 2.00000 72 -11.7714 2.00000 73 -11.7688 2.00000 74 -11.7671 2.00000 75 -11.7430 2.00000 76 -11.7429 2.00000 77 -11.4573 2.00000 78 -11.4538 2.00000 79 -11.4279 2.00000 80 -11.4241 2.00000 81 -11.4188 2.00000 82 -11.4177 2.00000 83 -11.3992 2.00000 84 -11.3941 2.00000 85 -11.3701 2.00000 86 -11.3662 2.00000 87 -11.3411 2.00000 88 -11.3372 2.00000 89 -11.3146 2.00000 90 -11.3115 2.00000 91 -11.3104 2.00000 92 -11.3104 2.00000 93 -11.2993 2.00000 94 -11.2979 2.00000 95 -9.6253 2.00000 96 -9.4571 2.00000 97 -9.4208 2.00000 98 -9.2772 2.00000 99 -9.2528 2.00000 100 -9.0392 2.00000 101 -9.0286 2.00000 102 -8.8766 2.00000 103 -8.1247 2.00000 104 -8.0047 2.00000 105 -7.9060 2.00000 106 -7.8915 2.00000 107 -7.8611 2.00000 108 -7.8579 2.00000 109 -7.7959 2.00000 110 -7.7939 2.00000 111 -7.7530 2.00000 112 -7.6842 2.00000 113 -7.6671 2.00000 114 -7.6510 2.00000 115 -7.6135 2.00000 116 -7.5870 2.00000 117 -7.5769 2.00000 118 -7.5520 2.00000 119 -7.5071 2.00000 120 -7.5037 2.00000 121 -7.4345 2.00000 122 -7.3557 2.00000 123 -7.3536 2.00000 124 -7.2349 2.00000 125 -7.1565 2.00000 126 -7.1541 2.00000 127 -7.1219 2.00000 128 -7.0559 2.00000 129 -6.9474 2.00000 130 -6.9080 2.00000 131 -6.8101 2.00000 132 -6.8028 2.00000 133 -6.7614 2.00000 134 -6.7501 2.00000 135 -6.7001 2.00000 136 -6.6607 2.00000 137 -6.5682 2.00000 138 -6.5449 2.00000 139 -6.5409 2.00000 140 -6.4239 2.00000 141 -6.4121 2.00000 142 -6.3991 2.00000 143 -6.2735 2.00000 144 -6.2660 2.00000 145 -6.1186 2.00000 146 -6.1147 2.00000 147 -5.9249 2.00000 148 -5.8856 2.00000 149 -5.5302 2.00000 150 -5.4910 2.00000 151 -5.3584 2.00000 152 -5.3393 2.00000 153 -5.1255 2.00000 154 -5.0745 2.00000 155 -5.0659 2.00000 156 -5.0053 2.00000 157 -5.0024 2.00000 158 -4.8423 2.00000 159 -4.7336 2.00000 160 -4.7134 2.00000 161 -4.7041 2.00000 162 -4.6124 2.00000 163 -4.5829 2.00000 164 -4.5428 2.00000 165 -4.5108 2.00000 166 -4.4808 2.00000 167 -4.3295 2.00000 168 -4.3146 2.00000 169 -3.9586 2.00000 170 -3.8783 2.00000 171 -3.8490 2.00000 172 -3.8064 2.00000 173 -3.7807 2.00000 174 -3.7589 2.00000 175 -3.6754 2.00000 176 -3.6424 2.00000 177 -3.6367 2.00000 178 -3.6098 2.00000 179 -3.5685 2.00000 180 -3.5201 2.00000 181 -3.4312 2.00000 182 -3.4312 2.00000 183 -3.4304 2.00000 184 -3.4028 2.00000 185 -3.3617 2.00000 186 -3.3474 2.00000 187 -3.3163 2.00000 188 -3.2889 2.00000 189 -3.2881 2.00000 190 -3.2647 2.00000 191 -3.2007 2.00000 192 -3.1589 2.00000 193 -3.1379 2.00000 194 -3.1150 2.00000 195 -3.0839 2.00000 196 -3.0074 2.00000 197 -3.0066 2.00000 198 -2.9889 2.00000 199 -2.9706 2.00000 200 -2.9195 2.00000 201 -2.9045 2.00000 202 -2.8273 2.00000 203 -2.7771 2.00000 204 -2.7653 2.00000 205 -2.7563 2.00000 206 -2.7290 2.00000 207 -2.7067 2.00000 208 -2.6895 2.00000 209 -2.5735 2.00000 210 -2.5579 2.00000 211 -2.4615 2.00000 212 -2.4311 2.00000 213 -2.4240 2.00000 214 -2.4178 2.00000 215 -2.3471 2.00000 216 -2.3317 2.00000 217 -2.3201 2.00000 218 -2.2711 2.00000 219 -2.2432 2.00000 220 -2.1785 2.00000 221 -2.1088 2.00000 222 -2.1037 2.00000 223 -2.0921 2.00000 224 -1.9726 2.00000 225 -1.9683 2.00000 226 -1.9552 2.00000 227 -1.9409 2.00000 228 -1.9258 2.00000 229 -1.7163 2.00000 230 -1.7124 2.00000 231 -1.7034 2.00000 232 -1.6886 2.00000 233 -1.6541 2.00000 234 -1.6531 2.00000 235 -1.5716 2.00000 236 -1.5445 2.00000 237 -1.4627 2.00000 238 -1.4498 2.00000 239 -1.4471 2.00000 240 -1.3742 2.00000 241 -1.3439 2.00000 242 -1.3408 2.00000 243 -1.3320 2.00000 244 -1.3312 2.00000 245 -1.3075 2.00000 246 -1.2631 2.00000 247 -1.2527 2.00000 248 -1.2370 2.00000 249 -1.2308 2.00000 250 -1.1990 2.00000 251 -1.1678 2.00000 252 -1.1453 2.00000 253 -1.1400 2.00000 254 -1.1079 2.00000 255 -1.1056 2.00000 256 -1.0942 2.00000 257 -1.0736 2.00000 258 -1.0669 2.00000 259 -1.0639 2.00000 260 -1.0465 2.00000 261 -1.0239 2.00000 262 -1.0166 2.00000 263 -1.0097 2.00000 264 -1.0075 2.00000 265 -1.0043 2.00000 266 -0.9903 2.00000 267 -0.9387 2.00000 268 -0.9244 2.00000 269 -0.9034 2.00000 270 -0.8832 2.00000 271 -0.8423 2.00000 272 -0.8408 2.00000 273 -0.8359 2.00000 274 -0.8175 2.00000 275 -0.7440 2.00000 276 -0.7369 2.00000 277 -0.7237 2.00000 278 -0.7138 2.00000 279 -0.5293 2.00000 280 -0.5191 2.00000 281 4.4290 0.00000 282 5.5642 0.00000 283 5.7371 0.00000 284 6.0706 0.00000 285 6.1715 0.00000 286 6.3249 0.00000 287 6.3962 0.00000 288 6.4356 0.00000 289 6.5870 0.00000 290 6.6945 0.00000 291 6.7819 0.00000 292 6.8785 0.00000 293 6.9434 0.00000 294 6.9708 0.00000 295 7.1142 0.00000 296 7.1158 0.00000 297 7.1278 0.00000 298 7.2206 0.00000 299 7.3289 0.00000 300 7.4250 0.00000 301 7.4546 0.00000 302 7.4850 0.00000 303 7.5287 0.00000 304 7.5497 0.00000 305 7.5533 0.00000 306 7.5668 0.00000 307 7.5818 0.00000 308 7.6986 0.00000 309 7.7065 0.00000 310 7.7563 0.00000 311 7.7877 0.00000 312 7.7883 0.00000 313 7.8266 0.00000 314 7.9132 0.00000 315 7.9170 0.00000 316 7.9194 0.00000 317 7.9546 0.00000 318 7.9595 0.00000 319 7.9885 0.00000 320 8.0207 0.00000 321 8.0408 0.00000 322 8.0603 0.00000 323 8.1068 0.00000 324 8.1707 0.00000 325 8.2190 0.00000 326 8.2279 0.00000 327 8.2288 0.00000 328 8.2712 0.00000 329 8.3383 0.00000 330 8.3720 0.00000 331 8.4141 0.00000 332 8.4561 0.00000 333 8.4728 0.00000 334 8.4861 0.00000 335 8.4869 0.00000 336 8.5266 0.00000 337 8.5627 0.00000 338 8.5759 0.00000 339 8.6599 0.00000 340 8.6789 0.00000 341 8.6947 0.00000 342 8.7171 0.00000 343 8.7369 0.00000 344 8.7634 0.00000 345 8.7681 0.00000 346 8.8271 0.00000 347 8.8486 0.00000 348 8.8866 0.00000 349 8.9085 0.00000 350 8.9881 0.00000 351 8.9993 0.00000 352 9.0125 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2697 2.00000 2 -28.2697 2.00000 3 -27.9251 2.00000 4 -27.9251 2.00000 5 -27.8273 2.00000 6 -27.8273 2.00000 7 -27.8213 2.00000 8 -27.8213 2.00000 9 -23.5711 2.00000 10 -23.5638 2.00000 11 -23.5080 2.00000 12 -23.5035 2.00000 13 -23.2937 2.00000 14 -23.2872 2.00000 15 -23.2318 2.00000 16 -23.2282 2.00000 17 -20.0900 2.00000 18 -20.0677 2.00000 19 -20.0183 2.00000 20 -20.0035 2.00000 21 -19.9525 2.00000 22 -19.9310 2.00000 23 -19.9277 2.00000 24 -19.9265 2.00000 25 -19.8481 2.00000 26 -19.8395 2.00000 27 -19.8356 2.00000 28 -19.8289 2.00000 29 -19.7353 2.00000 30 -19.7347 2.00000 31 -19.7103 2.00000 32 -19.7003 2.00000 33 -19.6917 2.00000 34 -19.6837 2.00000 35 -19.6798 2.00000 36 -19.6700 2.00000 37 -19.4362 2.00000 38 -19.3993 2.00000 39 -19.3901 2.00000 40 -19.3809 2.00000 41 -19.3441 2.00000 42 -19.3343 2.00000 43 -19.3169 2.00000 44 -19.3163 2.00000 45 -19.2952 2.00000 46 -19.2934 2.00000 47 -19.2534 2.00000 48 -19.2361 2.00000 49 -19.2122 2.00000 50 -19.1829 2.00000 51 -19.1351 2.00000 52 -19.1165 2.00000 53 -19.1115 2.00000 54 -19.1005 2.00000 55 -19.0519 2.00000 56 -19.0496 2.00000 57 -19.0489 2.00000 58 -19.0318 2.00000 59 -18.9954 2.00000 60 -18.9740 2.00000 61 -18.9367 2.00000 62 -18.9122 2.00000 63 -13.5452 2.00000 64 -13.5451 2.00000 65 -13.0064 2.00000 66 -13.0058 2.00000 67 -12.9529 2.00000 68 -12.9526 2.00000 69 -12.8715 2.00000 70 -12.8712 2.00000 71 -11.7717 2.00000 72 -11.7713 2.00000 73 -11.7683 2.00000 74 -11.7676 2.00000 75 -11.7430 2.00000 76 -11.7429 2.00000 77 -11.4558 2.00000 78 -11.4556 2.00000 79 -11.4274 2.00000 80 -11.4272 2.00000 81 -11.4167 2.00000 82 -11.4164 2.00000 83 -11.3973 2.00000 84 -11.3972 2.00000 85 -11.3680 2.00000 86 -11.3679 2.00000 87 -11.3391 2.00000 88 -11.3390 2.00000 89 -11.3134 2.00000 90 -11.3131 2.00000 91 -11.3105 2.00000 92 -11.3103 2.00000 93 -11.2986 2.00000 94 -11.2986 2.00000 95 -9.6131 2.00000 96 -9.4904 2.00000 97 -9.4053 2.00000 98 -9.2892 2.00000 99 -9.2108 2.00000 100 -9.0920 2.00000 101 -8.9954 2.00000 102 -8.8833 2.00000 103 -8.1163 2.00000 104 -8.0058 2.00000 105 -7.9522 2.00000 106 -7.8671 2.00000 107 -7.8546 2.00000 108 -7.8463 2.00000 109 -7.7962 2.00000 110 -7.7956 2.00000 111 -7.7332 2.00000 112 -7.7282 2.00000 113 -7.6298 2.00000 114 -7.6245 2.00000 115 -7.6145 2.00000 116 -7.6022 2.00000 117 -7.5754 2.00000 118 -7.5694 2.00000 119 -7.5081 2.00000 120 -7.4992 2.00000 121 -7.4231 2.00000 122 -7.3716 2.00000 123 -7.3117 2.00000 124 -7.2484 2.00000 125 -7.1964 2.00000 126 -7.1511 2.00000 127 -7.1251 2.00000 128 -7.1176 2.00000 129 -6.8913 2.00000 130 -6.8793 2.00000 131 -6.8402 2.00000 132 -6.8030 2.00000 133 -6.7546 2.00000 134 -6.7095 2.00000 135 -6.7030 2.00000 136 -6.6586 2.00000 137 -6.6016 2.00000 138 -6.5673 2.00000 139 -6.5199 2.00000 140 -6.4285 2.00000 141 -6.4100 2.00000 142 -6.3995 2.00000 143 -6.2697 2.00000 144 -6.2676 2.00000 145 -6.1250 2.00000 146 -6.1064 2.00000 147 -5.9170 2.00000 148 -5.8939 2.00000 149 -5.5172 2.00000 150 -5.4999 2.00000 151 -5.3778 2.00000 152 -5.3358 2.00000 153 -5.1046 2.00000 154 -5.0904 2.00000 155 -5.0643 2.00000 156 -5.0179 2.00000 157 -4.9272 2.00000 158 -4.8994 2.00000 159 -4.7358 2.00000 160 -4.7326 2.00000 161 -4.6401 2.00000 162 -4.6181 2.00000 163 -4.5808 2.00000 164 -4.5660 2.00000 165 -4.5091 2.00000 166 -4.4986 2.00000 167 -4.3366 2.00000 168 -4.3116 2.00000 169 -3.9689 2.00000 170 -3.8929 2.00000 171 -3.8284 2.00000 172 -3.8042 2.00000 173 -3.7780 2.00000 174 -3.7496 2.00000 175 -3.6951 2.00000 176 -3.6790 2.00000 177 -3.6057 2.00000 178 -3.6008 2.00000 179 -3.5709 2.00000 180 -3.5428 2.00000 181 -3.4363 2.00000 182 -3.4295 2.00000 183 -3.4082 2.00000 184 -3.3890 2.00000 185 -3.3466 2.00000 186 -3.3442 2.00000 187 -3.3232 2.00000 188 -3.3148 2.00000 189 -3.2754 2.00000 190 -3.2608 2.00000 191 -3.2107 2.00000 192 -3.1362 2.00000 193 -3.1302 2.00000 194 -3.1024 2.00000 195 -3.0812 2.00000 196 -3.0497 2.00000 197 -3.0430 2.00000 198 -3.0024 2.00000 199 -2.9504 2.00000 200 -2.8981 2.00000 201 -2.8641 2.00000 202 -2.8520 2.00000 203 -2.7639 2.00000 204 -2.7630 2.00000 205 -2.7429 2.00000 206 -2.7340 2.00000 207 -2.7086 2.00000 208 -2.6942 2.00000 209 -2.5828 2.00000 210 -2.5510 2.00000 211 -2.4540 2.00000 212 -2.4511 2.00000 213 -2.4021 2.00000 214 -2.3961 2.00000 215 -2.3584 2.00000 216 -2.3305 2.00000 217 -2.3235 2.00000 218 -2.3024 2.00000 219 -2.2561 2.00000 220 -2.1511 2.00000 221 -2.1229 2.00000 222 -2.0940 2.00000 223 -2.0842 2.00000 224 -1.9775 2.00000 225 -1.9738 2.00000 226 -1.9520 2.00000 227 -1.9481 2.00000 228 -1.9327 2.00000 229 -1.7163 2.00000 230 -1.7131 2.00000 231 -1.6901 2.00000 232 -1.6792 2.00000 233 -1.6698 2.00000 234 -1.6229 2.00000 235 -1.5646 2.00000 236 -1.5620 2.00000 237 -1.4740 2.00000 238 -1.4677 2.00000 239 -1.4299 2.00000 240 -1.3687 2.00000 241 -1.3669 2.00000 242 -1.3433 2.00000 243 -1.3147 2.00000 244 -1.3140 2.00000 245 -1.3044 2.00000 246 -1.2764 2.00000 247 -1.2619 2.00000 248 -1.2458 2.00000 249 -1.2207 2.00000 250 -1.1894 2.00000 251 -1.1785 2.00000 252 -1.1494 2.00000 253 -1.1402 2.00000 254 -1.1362 2.00000 255 -1.1024 2.00000 256 -1.0995 2.00000 257 -1.0837 2.00000 258 -1.0573 2.00000 259 -1.0554 2.00000 260 -1.0338 2.00000 261 -1.0325 2.00000 262 -1.0097 2.00000 263 -0.9993 2.00000 264 -0.9985 2.00000 265 -0.9781 2.00000 266 -0.9616 2.00000 267 -0.9521 2.00000 268 -0.9415 2.00000 269 -0.9121 2.00000 270 -0.8972 2.00000 271 -0.8729 2.00000 272 -0.8412 2.00000 273 -0.8368 2.00000 274 -0.8129 2.00000 275 -0.7595 2.00000 276 -0.7284 2.00000 277 -0.7185 2.00000 278 -0.6866 2.00000 279 -0.5380 2.00000 280 -0.5272 2.00000 281 4.7852 0.00000 282 4.9340 0.00000 283 5.8527 0.00000 284 5.9284 0.00000 285 6.2201 0.00000 286 6.3945 0.00000 287 6.4078 0.00000 288 6.4822 0.00000 289 6.6465 0.00000 290 6.7521 0.00000 291 6.8957 0.00000 292 6.9667 0.00000 293 7.0193 0.00000 294 7.0337 0.00000 295 7.0393 0.00000 296 7.1594 0.00000 297 7.1838 0.00000 298 7.2926 0.00000 299 7.3078 0.00000 300 7.3228 0.00000 301 7.3909 0.00000 302 7.3946 0.00000 303 7.4917 0.00000 304 7.5423 0.00000 305 7.5672 0.00000 306 7.6231 0.00000 307 7.6453 0.00000 308 7.6484 0.00000 309 7.6686 0.00000 310 7.7229 0.00000 311 7.7398 0.00000 312 7.7741 0.00000 313 7.8074 0.00000 314 7.8269 0.00000 315 7.8608 0.00000 316 7.9087 0.00000 317 7.9245 0.00000 318 7.9689 0.00000 319 7.9969 0.00000 320 8.0305 0.00000 321 8.0510 0.00000 322 8.1168 0.00000 323 8.1202 0.00000 324 8.1655 0.00000 325 8.2247 0.00000 326 8.2334 0.00000 327 8.2620 0.00000 328 8.2640 0.00000 329 8.3324 0.00000 330 8.3327 0.00000 331 8.3484 0.00000 332 8.3877 0.00000 333 8.4363 0.00000 334 8.4707 0.00000 335 8.5372 0.00000 336 8.5538 0.00000 337 8.5593 0.00000 338 8.5985 0.00000 339 8.6494 0.00000 340 8.6924 0.00000 341 8.7113 0.00000 342 8.7194 0.00000 343 8.7411 0.00000 344 8.7590 0.00000 345 8.7673 0.00000 346 8.8199 0.00000 347 8.8813 0.00000 348 8.9212 0.00000 349 8.9266 0.00000 350 8.9585 0.00000 351 8.9722 0.00000 352 9.0121 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2697 2.00000 2 -28.2697 2.00000 3 -27.9251 2.00000 4 -27.9251 2.00000 5 -27.8273 2.00000 6 -27.8273 2.00000 7 -27.8213 2.00000 8 -27.8212 2.00000 9 -23.5704 2.00000 10 -23.5645 2.00000 11 -23.5088 2.00000 12 -23.5027 2.00000 13 -23.2941 2.00000 14 -23.2868 2.00000 15 -23.2314 2.00000 16 -23.2286 2.00000 17 -20.0903 2.00000 18 -20.0681 2.00000 19 -20.0179 2.00000 20 -20.0020 2.00000 21 -19.9492 2.00000 22 -19.9310 2.00000 23 -19.9296 2.00000 24 -19.9295 2.00000 25 -19.8510 2.00000 26 -19.8371 2.00000 27 -19.8352 2.00000 28 -19.8289 2.00000 29 -19.7361 2.00000 30 -19.7335 2.00000 31 -19.7124 2.00000 32 -19.6948 2.00000 33 -19.6920 2.00000 34 -19.6877 2.00000 35 -19.6804 2.00000 36 -19.6683 2.00000 37 -19.4344 2.00000 38 -19.3995 2.00000 39 -19.3920 2.00000 40 -19.3812 2.00000 41 -19.3487 2.00000 42 -19.3300 2.00000 43 -19.3190 2.00000 44 -19.3143 2.00000 45 -19.2954 2.00000 46 -19.2918 2.00000 47 -19.2594 2.00000 48 -19.2282 2.00000 49 -19.2079 2.00000 50 -19.1892 2.00000 51 -19.1363 2.00000 52 -19.1167 2.00000 53 -19.1108 2.00000 54 -19.1000 2.00000 55 -19.0518 2.00000 56 -19.0497 2.00000 57 -19.0495 2.00000 58 -19.0310 2.00000 59 -18.9955 2.00000 60 -18.9738 2.00000 61 -18.9367 2.00000 62 -18.9124 2.00000 63 -13.5458 2.00000 64 -13.5445 2.00000 65 -13.0087 2.00000 66 -13.0035 2.00000 67 -12.9537 2.00000 68 -12.9516 2.00000 69 -12.8733 2.00000 70 -12.8694 2.00000 71 -11.7719 2.00000 72 -11.7711 2.00000 73 -11.7681 2.00000 74 -11.7678 2.00000 75 -11.7431 2.00000 76 -11.7428 2.00000 77 -11.4571 2.00000 78 -11.4540 2.00000 79 -11.4276 2.00000 80 -11.4248 2.00000 81 -11.4194 2.00000 82 -11.4171 2.00000 83 -11.3997 2.00000 84 -11.3936 2.00000 85 -11.3698 2.00000 86 -11.3670 2.00000 87 -11.3412 2.00000 88 -11.3370 2.00000 89 -11.3149 2.00000 90 -11.3111 2.00000 91 -11.3110 2.00000 92 -11.3100 2.00000 93 -11.2993 2.00000 94 -11.2980 2.00000 95 -9.6257 2.00000 96 -9.4508 2.00000 97 -9.4116 2.00000 98 -9.2679 2.00000 99 -9.2535 2.00000 100 -9.0727 2.00000 101 -9.0590 2.00000 102 -8.8330 2.00000 103 -8.1183 2.00000 104 -8.0122 2.00000 105 -7.9225 2.00000 106 -7.9032 2.00000 107 -7.8525 2.00000 108 -7.8505 2.00000 109 -7.8133 2.00000 110 -7.7894 2.00000 111 -7.7508 2.00000 112 -7.6654 2.00000 113 -7.6461 2.00000 114 -7.6427 2.00000 115 -7.6098 2.00000 116 -7.5945 2.00000 117 -7.5706 2.00000 118 -7.5595 2.00000 119 -7.5048 2.00000 120 -7.4833 2.00000 121 -7.4196 2.00000 122 -7.3981 2.00000 123 -7.3596 2.00000 124 -7.2538 2.00000 125 -7.1560 2.00000 126 -7.1464 2.00000 127 -7.1274 2.00000 128 -7.0631 2.00000 129 -6.9832 2.00000 130 -6.9171 2.00000 131 -6.7754 2.00000 132 -6.7711 2.00000 133 -6.7639 2.00000 134 -6.7195 2.00000 135 -6.6775 2.00000 136 -6.6772 2.00000 137 -6.6072 2.00000 138 -6.5812 2.00000 139 -6.5222 2.00000 140 -6.4202 2.00000 141 -6.4107 2.00000 142 -6.3925 2.00000 143 -6.2776 2.00000 144 -6.2624 2.00000 145 -6.1343 2.00000 146 -6.0950 2.00000 147 -5.9092 2.00000 148 -5.9025 2.00000 149 -5.5480 2.00000 150 -5.4496 2.00000 151 -5.3999 2.00000 152 -5.3320 2.00000 153 -5.1222 2.00000 154 -5.0983 2.00000 155 -5.0250 2.00000 156 -5.0241 2.00000 157 -4.9553 2.00000 158 -4.8537 2.00000 159 -4.7756 2.00000 160 -4.7273 2.00000 161 -4.6597 2.00000 162 -4.5945 2.00000 163 -4.5786 2.00000 164 -4.5435 2.00000 165 -4.5232 2.00000 166 -4.5080 2.00000 167 -4.3410 2.00000 168 -4.3095 2.00000 169 -3.9848 2.00000 170 -3.8717 2.00000 171 -3.8493 2.00000 172 -3.8046 2.00000 173 -3.7721 2.00000 174 -3.7642 2.00000 175 -3.6672 2.00000 176 -3.6481 2.00000 177 -3.6391 2.00000 178 -3.5870 2.00000 179 -3.5686 2.00000 180 -3.5554 2.00000 181 -3.4641 2.00000 182 -3.4215 2.00000 183 -3.4102 2.00000 184 -3.3896 2.00000 185 -3.3593 2.00000 186 -3.3340 2.00000 187 -3.3223 2.00000 188 -3.3000 2.00000 189 -3.2727 2.00000 190 -3.2557 2.00000 191 -3.2090 2.00000 192 -3.1700 2.00000 193 -3.1379 2.00000 194 -3.1022 2.00000 195 -3.0620 2.00000 196 -3.0380 2.00000 197 -3.0263 2.00000 198 -2.9783 2.00000 199 -2.9639 2.00000 200 -2.8951 2.00000 201 -2.8757 2.00000 202 -2.8237 2.00000 203 -2.7687 2.00000 204 -2.7633 2.00000 205 -2.7615 2.00000 206 -2.7280 2.00000 207 -2.7262 2.00000 208 -2.6804 2.00000 209 -2.5950 2.00000 210 -2.5432 2.00000 211 -2.4798 2.00000 212 -2.4345 2.00000 213 -2.3926 2.00000 214 -2.3874 2.00000 215 -2.3807 2.00000 216 -2.3279 2.00000 217 -2.3279 2.00000 218 -2.2583 2.00000 219 -2.2330 2.00000 220 -2.1947 2.00000 221 -2.1026 2.00000 222 -2.0977 2.00000 223 -2.0962 2.00000 224 -1.9835 2.00000 225 -1.9832 2.00000 226 -1.9702 2.00000 227 -1.9451 2.00000 228 -1.9267 2.00000 229 -1.7134 2.00000 230 -1.7061 2.00000 231 -1.6881 2.00000 232 -1.6810 2.00000 233 -1.6745 2.00000 234 -1.6222 2.00000 235 -1.5687 2.00000 236 -1.5557 2.00000 237 -1.4614 2.00000 238 -1.4587 2.00000 239 -1.4535 2.00000 240 -1.3914 2.00000 241 -1.3741 2.00000 242 -1.3317 2.00000 243 -1.3264 2.00000 244 -1.3224 2.00000 245 -1.2937 2.00000 246 -1.2910 2.00000 247 -1.2418 2.00000 248 -1.2263 2.00000 249 -1.2166 2.00000 250 -1.1931 2.00000 251 -1.1806 2.00000 252 -1.1495 2.00000 253 -1.1463 2.00000 254 -1.1316 2.00000 255 -1.0961 2.00000 256 -1.0798 2.00000 257 -1.0760 2.00000 258 -1.0706 2.00000 259 -1.0676 2.00000 260 -1.0548 2.00000 261 -1.0347 2.00000 262 -1.0338 2.00000 263 -0.9988 2.00000 264 -0.9751 2.00000 265 -0.9714 2.00000 266 -0.9614 2.00000 267 -0.9568 2.00000 268 -0.9255 2.00000 269 -0.8998 2.00000 270 -0.8856 2.00000 271 -0.8817 2.00000 272 -0.8648 2.00000 273 -0.8362 2.00000 274 -0.8149 2.00000 275 -0.7557 2.00000 276 -0.7352 2.00000 277 -0.7161 2.00000 278 -0.6929 2.00000 279 -0.5346 2.00000 280 -0.5213 2.00000 281 4.9810 0.00000 282 5.1286 0.00000 283 5.2074 0.00000 284 5.7479 0.00000 285 6.3318 0.00000 286 6.3779 0.00000 287 6.5889 0.00000 288 6.6691 0.00000 289 6.7697 0.00000 290 6.8247 0.00000 291 6.8601 0.00000 292 6.9093 0.00000 293 7.0259 0.00000 294 7.1121 0.00000 295 7.1301 0.00000 296 7.1384 0.00000 297 7.1598 0.00000 298 7.2035 0.00000 299 7.2505 0.00000 300 7.2871 0.00000 301 7.3492 0.00000 302 7.4956 0.00000 303 7.5051 0.00000 304 7.5567 0.00000 305 7.5894 0.00000 306 7.6282 0.00000 307 7.6633 0.00000 308 7.6721 0.00000 309 7.6902 0.00000 310 7.6922 0.00000 311 7.7651 0.00000 312 7.7673 0.00000 313 7.7926 0.00000 314 7.8295 0.00000 315 7.8346 0.00000 316 7.8997 0.00000 317 7.9000 0.00000 318 7.9075 0.00000 319 7.9105 0.00000 320 8.0142 0.00000 321 8.0346 0.00000 322 8.0722 0.00000 323 8.1750 0.00000 324 8.2049 0.00000 325 8.2095 0.00000 326 8.2426 0.00000 327 8.2508 0.00000 328 8.2600 0.00000 329 8.3502 0.00000 330 8.3886 0.00000 331 8.3985 0.00000 332 8.4374 0.00000 333 8.4483 0.00000 334 8.5002 0.00000 335 8.5109 0.00000 336 8.5125 0.00000 337 8.5452 0.00000 338 8.5693 0.00000 339 8.6139 0.00000 340 8.6231 0.00000 341 8.6476 0.00000 342 8.6598 0.00000 343 8.6938 0.00000 344 8.7879 0.00000 345 8.7939 0.00000 346 8.8083 0.00000 347 8.8246 0.00000 348 8.8682 0.00000 349 8.8871 0.00000 350 8.9466 0.00000 351 8.9811 0.00000 352 8.9815 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2697 2.00000 2 -28.2697 2.00000 3 -27.9251 2.00000 4 -27.9251 2.00000 5 -27.8273 2.00000 6 -27.8273 2.00000 7 -27.8213 2.00000 8 -27.8212 2.00000 9 -23.5716 2.00000 10 -23.5627 2.00000 11 -23.5071 2.00000 12 -23.5042 2.00000 13 -23.2937 2.00000 14 -23.2879 2.00000 15 -23.2324 2.00000 16 -23.2279 2.00000 17 -20.0948 2.00000 18 -20.0653 2.00000 19 -20.0349 2.00000 20 -19.9856 2.00000 21 -19.9513 2.00000 22 -19.9364 2.00000 23 -19.9247 2.00000 24 -19.9228 2.00000 25 -19.8493 2.00000 26 -19.8359 2.00000 27 -19.8345 2.00000 28 -19.8282 2.00000 29 -19.7362 2.00000 30 -19.7333 2.00000 31 -19.7132 2.00000 32 -19.7114 2.00000 33 -19.6934 2.00000 34 -19.6832 2.00000 35 -19.6800 2.00000 36 -19.6600 2.00000 37 -19.4323 2.00000 38 -19.4013 2.00000 39 -19.3869 2.00000 40 -19.3800 2.00000 41 -19.3402 2.00000 42 -19.3388 2.00000 43 -19.3187 2.00000 44 -19.3147 2.00000 45 -19.2939 2.00000 46 -19.2901 2.00000 47 -19.2477 2.00000 48 -19.2373 2.00000 49 -19.2231 2.00000 50 -19.1805 2.00000 51 -19.1340 2.00000 52 -19.1195 2.00000 53 -19.1130 2.00000 54 -19.1002 2.00000 55 -19.0533 2.00000 56 -19.0528 2.00000 57 -19.0486 2.00000 58 -19.0323 2.00000 59 -18.9948 2.00000 60 -18.9734 2.00000 61 -18.9368 2.00000 62 -18.9123 2.00000 63 -13.5477 2.00000 64 -13.5471 2.00000 65 -13.0103 2.00000 66 -13.0049 2.00000 67 -12.9465 2.00000 68 -12.9455 2.00000 69 -12.8736 2.00000 70 -12.8688 2.00000 71 -11.7724 2.00000 72 -11.7717 2.00000 73 -11.7690 2.00000 74 -11.7674 2.00000 75 -11.7453 2.00000 76 -11.7447 2.00000 77 -11.4575 2.00000 78 -11.4541 2.00000 79 -11.4286 2.00000 80 -11.4247 2.00000 81 -11.4185 2.00000 82 -11.4176 2.00000 83 -11.4004 2.00000 84 -11.3947 2.00000 85 -11.3701 2.00000 86 -11.3661 2.00000 87 -11.3414 2.00000 88 -11.3371 2.00000 89 -11.3137 2.00000 90 -11.3116 2.00000 91 -11.3115 2.00000 92 -11.3102 2.00000 93 -11.2996 2.00000 94 -11.2976 2.00000 95 -9.5799 2.00000 96 -9.3938 2.00000 97 -9.3753 2.00000 98 -9.3163 2.00000 99 -9.2031 2.00000 100 -9.1151 2.00000 101 -9.0937 2.00000 102 -8.9346 2.00000 103 -8.0798 2.00000 104 -8.0660 2.00000 105 -7.9926 2.00000 106 -7.8899 2.00000 107 -7.8794 2.00000 108 -7.8516 2.00000 109 -7.7796 2.00000 110 -7.7503 2.00000 111 -7.7379 2.00000 112 -7.6990 2.00000 113 -7.6589 2.00000 114 -7.6569 2.00000 115 -7.6393 2.00000 116 -7.5999 2.00000 117 -7.5526 2.00000 118 -7.5410 2.00000 119 -7.4894 2.00000 120 -7.4741 2.00000 121 -7.4560 2.00000 122 -7.3417 2.00000 123 -7.3415 2.00000 124 -7.2645 2.00000 125 -7.2269 2.00000 126 -7.1337 2.00000 127 -7.0526 2.00000 128 -7.0422 2.00000 129 -6.8967 2.00000 130 -6.8949 2.00000 131 -6.8495 2.00000 132 -6.8059 2.00000 133 -6.7301 2.00000 134 -6.7288 2.00000 135 -6.7005 2.00000 136 -6.6717 2.00000 137 -6.5531 2.00000 138 -6.5238 2.00000 139 -6.5104 2.00000 140 -6.4623 2.00000 141 -6.4502 2.00000 142 -6.3382 2.00000 143 -6.3295 2.00000 144 -6.2976 2.00000 145 -6.1191 2.00000 146 -6.1095 2.00000 147 -5.9199 2.00000 148 -5.8828 2.00000 149 -5.5373 2.00000 150 -5.4675 2.00000 151 -5.3410 2.00000 152 -5.3209 2.00000 153 -5.1535 2.00000 154 -5.0867 2.00000 155 -5.0405 2.00000 156 -5.0172 2.00000 157 -4.9830 2.00000 158 -4.8384 2.00000 159 -4.7305 2.00000 160 -4.6941 2.00000 161 -4.6881 2.00000 162 -4.6418 2.00000 163 -4.6250 2.00000 164 -4.5359 2.00000 165 -4.4884 2.00000 166 -4.4534 2.00000 167 -4.4189 2.00000 168 -4.3913 2.00000 169 -3.9450 2.00000 170 -3.9339 2.00000 171 -3.8856 2.00000 172 -3.7790 2.00000 173 -3.7568 2.00000 174 -3.7380 2.00000 175 -3.6438 2.00000 176 -3.6239 2.00000 177 -3.5589 2.00000 178 -3.4950 2.00000 179 -3.4923 2.00000 180 -3.4802 2.00000 181 -3.4749 2.00000 182 -3.4027 2.00000 183 -3.3798 2.00000 184 -3.3712 2.00000 185 -3.3437 2.00000 186 -3.3358 2.00000 187 -3.3035 2.00000 188 -3.2897 2.00000 189 -3.2896 2.00000 190 -3.2404 2.00000 191 -3.2304 2.00000 192 -3.2114 2.00000 193 -3.1719 2.00000 194 -3.1203 2.00000 195 -3.1089 2.00000 196 -3.0658 2.00000 197 -3.0437 2.00000 198 -3.0337 2.00000 199 -2.9777 2.00000 200 -2.9515 2.00000 201 -2.9032 2.00000 202 -2.8248 2.00000 203 -2.8177 2.00000 204 -2.8075 2.00000 205 -2.7896 2.00000 206 -2.7831 2.00000 207 -2.7209 2.00000 208 -2.7043 2.00000 209 -2.5707 2.00000 210 -2.5544 2.00000 211 -2.4608 2.00000 212 -2.4204 2.00000 213 -2.4183 2.00000 214 -2.3854 2.00000 215 -2.3684 2.00000 216 -2.3407 2.00000 217 -2.3164 2.00000 218 -2.1857 2.00000 219 -2.1788 2.00000 220 -2.1504 2.00000 221 -2.1200 2.00000 222 -2.1003 2.00000 223 -2.0560 2.00000 224 -1.9790 2.00000 225 -1.9606 2.00000 226 -1.9592 2.00000 227 -1.9565 2.00000 228 -1.9476 2.00000 229 -1.6947 2.00000 230 -1.6879 2.00000 231 -1.6798 2.00000 232 -1.6778 2.00000 233 -1.6714 2.00000 234 -1.6412 2.00000 235 -1.5853 2.00000 236 -1.5775 2.00000 237 -1.4926 2.00000 238 -1.4546 2.00000 239 -1.4438 2.00000 240 -1.3696 2.00000 241 -1.3547 2.00000 242 -1.3369 2.00000 243 -1.3270 2.00000 244 -1.3102 2.00000 245 -1.3095 2.00000 246 -1.2761 2.00000 247 -1.2408 2.00000 248 -1.2309 2.00000 249 -1.2303 2.00000 250 -1.1835 2.00000 251 -1.1625 2.00000 252 -1.1409 2.00000 253 -1.1374 2.00000 254 -1.1151 2.00000 255 -1.1115 2.00000 256 -1.0935 2.00000 257 -1.0886 2.00000 258 -1.0861 2.00000 259 -1.0777 2.00000 260 -1.0471 2.00000 261 -1.0340 2.00000 262 -1.0256 2.00000 263 -1.0123 2.00000 264 -1.0066 2.00000 265 -0.9942 2.00000 266 -0.9838 2.00000 267 -0.9474 2.00000 268 -0.9318 2.00000 269 -0.9262 2.00000 270 -0.8950 2.00000 271 -0.8868 2.00000 272 -0.8437 2.00000 273 -0.8378 2.00000 274 -0.8285 2.00000 275 -0.7671 2.00000 276 -0.7307 2.00000 277 -0.7274 2.00000 278 -0.7152 2.00000 279 -0.5333 2.00000 280 -0.5116 2.00000 281 4.9977 0.00000 282 5.2061 0.00000 283 5.9571 0.00000 284 5.9907 0.00000 285 6.0725 0.00000 286 6.2050 0.00000 287 6.3660 0.00000 288 6.5389 0.00000 289 6.5415 0.00000 290 6.5980 0.00000 291 6.8030 0.00000 292 6.8059 0.00000 293 6.8391 0.00000 294 6.9457 0.00000 295 7.0639 0.00000 296 7.0909 0.00000 297 7.1464 0.00000 298 7.1500 0.00000 299 7.1807 0.00000 300 7.3266 0.00000 301 7.3719 0.00000 302 7.4127 0.00000 303 7.4870 0.00000 304 7.5313 0.00000 305 7.5767 0.00000 306 7.5780 0.00000 307 7.6323 0.00000 308 7.6755 0.00000 309 7.7176 0.00000 310 7.7945 0.00000 311 7.8162 0.00000 312 7.8175 0.00000 313 7.8348 0.00000 314 7.8551 0.00000 315 7.8718 0.00000 316 7.9254 0.00000 317 7.9905 0.00000 318 8.0312 0.00000 319 8.0348 0.00000 320 8.0714 0.00000 321 8.1227 0.00000 322 8.1297 0.00000 323 8.1808 0.00000 324 8.1932 0.00000 325 8.2666 0.00000 326 8.2707 0.00000 327 8.3120 0.00000 328 8.3442 0.00000 329 8.3536 0.00000 330 8.3729 0.00000 331 8.3752 0.00000 332 8.4795 0.00000 333 8.5234 0.00000 334 8.5403 0.00000 335 8.5550 0.00000 336 8.5848 0.00000 337 8.5855 0.00000 338 8.6471 0.00000 339 8.6487 0.00000 340 8.6632 0.00000 341 8.6755 0.00000 342 8.7234 0.00000 343 8.7248 0.00000 344 8.7379 0.00000 345 8.8398 0.00000 346 8.8417 0.00000 347 8.8597 0.00000 348 8.8607 0.00000 349 8.9081 0.00000 350 8.9318 0.00000 351 8.9791 0.00000 352 8.9989 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2697 2.00000 2 -28.2697 2.00000 3 -27.9251 2.00000 4 -27.9251 2.00000 5 -27.8273 2.00000 6 -27.8273 2.00000 7 -27.8213 2.00000 8 -27.8213 2.00000 9 -23.5708 2.00000 10 -23.5635 2.00000 11 -23.5079 2.00000 12 -23.5033 2.00000 13 -23.2941 2.00000 14 -23.2875 2.00000 15 -23.2320 2.00000 16 -23.2283 2.00000 17 -20.0944 2.00000 18 -20.0653 2.00000 19 -20.0354 2.00000 20 -19.9858 2.00000 21 -19.9481 2.00000 22 -19.9348 2.00000 23 -19.9268 2.00000 24 -19.9254 2.00000 25 -19.8434 2.00000 26 -19.8394 2.00000 27 -19.8340 2.00000 28 -19.8314 2.00000 29 -19.7351 2.00000 30 -19.7350 2.00000 31 -19.7145 2.00000 32 -19.7101 2.00000 33 -19.6905 2.00000 34 -19.6845 2.00000 35 -19.6818 2.00000 36 -19.6588 2.00000 37 -19.4303 2.00000 38 -19.4013 2.00000 39 -19.3895 2.00000 40 -19.3804 2.00000 41 -19.3443 2.00000 42 -19.3345 2.00000 43 -19.3171 2.00000 44 -19.3168 2.00000 45 -19.2936 2.00000 46 -19.2896 2.00000 47 -19.2535 2.00000 48 -19.2331 2.00000 49 -19.2152 2.00000 50 -19.1865 2.00000 51 -19.1344 2.00000 52 -19.1190 2.00000 53 -19.1136 2.00000 54 -19.0995 2.00000 55 -19.0543 2.00000 56 -19.0520 2.00000 57 -19.0490 2.00000 58 -19.0316 2.00000 59 -18.9948 2.00000 60 -18.9733 2.00000 61 -18.9368 2.00000 62 -18.9126 2.00000 63 -13.5475 2.00000 64 -13.5473 2.00000 65 -13.0079 2.00000 66 -13.0076 2.00000 67 -12.9461 2.00000 68 -12.9458 2.00000 69 -12.8711 2.00000 70 -12.8710 2.00000 71 -11.7723 2.00000 72 -11.7720 2.00000 73 -11.7684 2.00000 74 -11.7679 2.00000 75 -11.7450 2.00000 76 -11.7449 2.00000 77 -11.4560 2.00000 78 -11.4559 2.00000 79 -11.4279 2.00000 80 -11.4276 2.00000 81 -11.4167 2.00000 82 -11.4164 2.00000 83 -11.3982 2.00000 84 -11.3981 2.00000 85 -11.3679 2.00000 86 -11.3679 2.00000 87 -11.3392 2.00000 88 -11.3392 2.00000 89 -11.3128 2.00000 90 -11.3126 2.00000 91 -11.3110 2.00000 92 -11.3109 2.00000 93 -11.2985 2.00000 94 -11.2984 2.00000 95 -9.5799 2.00000 96 -9.3932 2.00000 97 -9.3744 2.00000 98 -9.3094 2.00000 99 -9.2047 2.00000 100 -9.1235 2.00000 101 -9.0965 2.00000 102 -8.9296 2.00000 103 -8.0800 2.00000 104 -8.0641 2.00000 105 -7.9954 2.00000 106 -7.8958 2.00000 107 -7.8816 2.00000 108 -7.8195 2.00000 109 -7.7839 2.00000 110 -7.7661 2.00000 111 -7.7490 2.00000 112 -7.7316 2.00000 113 -7.6689 2.00000 114 -7.6264 2.00000 115 -7.6105 2.00000 116 -7.5853 2.00000 117 -7.5677 2.00000 118 -7.5394 2.00000 119 -7.4952 2.00000 120 -7.4725 2.00000 121 -7.4432 2.00000 122 -7.3526 2.00000 123 -7.3431 2.00000 124 -7.2670 2.00000 125 -7.2352 2.00000 126 -7.1267 2.00000 127 -7.0557 2.00000 128 -7.0387 2.00000 129 -6.9105 2.00000 130 -6.8827 2.00000 131 -6.8470 2.00000 132 -6.8127 2.00000 133 -6.7347 2.00000 134 -6.7130 2.00000 135 -6.7022 2.00000 136 -6.6997 2.00000 137 -6.5406 2.00000 138 -6.5157 2.00000 139 -6.4863 2.00000 140 -6.4828 2.00000 141 -6.4473 2.00000 142 -6.3384 2.00000 143 -6.3188 2.00000 144 -6.3148 2.00000 145 -6.1204 2.00000 146 -6.1069 2.00000 147 -5.9106 2.00000 148 -5.8928 2.00000 149 -5.5135 2.00000 150 -5.4781 2.00000 151 -5.3453 2.00000 152 -5.3385 2.00000 153 -5.1205 2.00000 154 -5.1151 2.00000 155 -5.0564 2.00000 156 -5.0187 2.00000 157 -4.9130 2.00000 158 -4.8998 2.00000 159 -4.7026 2.00000 160 -4.6932 2.00000 161 -4.6794 2.00000 162 -4.6580 2.00000 163 -4.5907 2.00000 164 -4.5840 2.00000 165 -4.4884 2.00000 166 -4.4585 2.00000 167 -4.4233 2.00000 168 -4.3876 2.00000 169 -3.9488 2.00000 170 -3.9429 2.00000 171 -3.8727 2.00000 172 -3.7616 2.00000 173 -3.7591 2.00000 174 -3.7443 2.00000 175 -3.6505 2.00000 176 -3.6135 2.00000 177 -3.5453 2.00000 178 -3.5092 2.00000 179 -3.4951 2.00000 180 -3.4925 2.00000 181 -3.4816 2.00000 182 -3.3902 2.00000 183 -3.3798 2.00000 184 -3.3783 2.00000 185 -3.3501 2.00000 186 -3.3205 2.00000 187 -3.3181 2.00000 188 -3.2882 2.00000 189 -3.2646 2.00000 190 -3.2421 2.00000 191 -3.2275 2.00000 192 -3.2055 2.00000 193 -3.1807 2.00000 194 -3.0999 2.00000 195 -3.0994 2.00000 196 -3.0878 2.00000 197 -3.0312 2.00000 198 -3.0195 2.00000 199 -2.9602 2.00000 200 -2.9550 2.00000 201 -2.8995 2.00000 202 -2.8895 2.00000 203 -2.8252 2.00000 204 -2.8056 2.00000 205 -2.7872 2.00000 206 -2.7628 2.00000 207 -2.7266 2.00000 208 -2.7149 2.00000 209 -2.5644 2.00000 210 -2.5359 2.00000 211 -2.4550 2.00000 212 -2.4339 2.00000 213 -2.3974 2.00000 214 -2.3912 2.00000 215 -2.3747 2.00000 216 -2.3341 2.00000 217 -2.3218 2.00000 218 -2.2031 2.00000 219 -2.1953 2.00000 220 -2.1270 2.00000 221 -2.1140 2.00000 222 -2.1013 2.00000 223 -2.0627 2.00000 224 -1.9783 2.00000 225 -1.9744 2.00000 226 -1.9670 2.00000 227 -1.9629 2.00000 228 -1.9400 2.00000 229 -1.7007 2.00000 230 -1.6841 2.00000 231 -1.6790 2.00000 232 -1.6728 2.00000 233 -1.6582 2.00000 234 -1.6403 2.00000 235 -1.5914 2.00000 236 -1.5645 2.00000 237 -1.5027 2.00000 238 -1.4508 2.00000 239 -1.4451 2.00000 240 -1.3733 2.00000 241 -1.3567 2.00000 242 -1.3354 2.00000 243 -1.3256 2.00000 244 -1.3130 2.00000 245 -1.3044 2.00000 246 -1.2774 2.00000 247 -1.2696 2.00000 248 -1.2299 2.00000 249 -1.1993 2.00000 250 -1.1768 2.00000 251 -1.1742 2.00000 252 -1.1622 2.00000 253 -1.1444 2.00000 254 -1.1370 2.00000 255 -1.1260 2.00000 256 -1.0902 2.00000 257 -1.0856 2.00000 258 -1.0569 2.00000 259 -1.0475 2.00000 260 -1.0437 2.00000 261 -1.0185 2.00000 262 -1.0033 2.00000 263 -0.9961 2.00000 264 -0.9930 2.00000 265 -0.9920 2.00000 266 -0.9838 2.00000 267 -0.9809 2.00000 268 -0.9562 2.00000 269 -0.9126 2.00000 270 -0.9030 2.00000 271 -0.8792 2.00000 272 -0.8738 2.00000 273 -0.8319 2.00000 274 -0.8311 2.00000 275 -0.7960 2.00000 276 -0.7340 2.00000 277 -0.7208 2.00000 278 -0.6815 2.00000 279 -0.5346 2.00000 280 -0.5256 2.00000 281 5.1736 0.00000 282 5.4618 0.00000 283 5.5276 0.00000 284 5.6116 0.00000 285 6.1351 0.00000 286 6.1892 0.00000 287 6.3734 0.00000 288 6.5321 0.00000 289 6.5439 0.00000 290 6.6544 0.00000 291 6.8410 0.00000 292 6.8528 0.00000 293 6.9726 0.00000 294 7.0851 0.00000 295 7.1047 0.00000 296 7.1148 0.00000 297 7.1467 0.00000 298 7.2431 0.00000 299 7.2734 0.00000 300 7.2952 0.00000 301 7.3853 0.00000 302 7.4087 0.00000 303 7.4231 0.00000 304 7.5635 0.00000 305 7.5859 0.00000 306 7.5899 0.00000 307 7.6599 0.00000 308 7.6620 0.00000 309 7.6716 0.00000 310 7.7089 0.00000 311 7.7682 0.00000 312 7.8185 0.00000 313 7.8294 0.00000 314 7.8549 0.00000 315 7.9052 0.00000 316 7.9422 0.00000 317 7.9534 0.00000 318 7.9645 0.00000 319 8.0261 0.00000 320 8.0548 0.00000 321 8.0966 0.00000 322 8.1610 0.00000 323 8.1947 0.00000 324 8.2002 0.00000 325 8.2256 0.00000 326 8.2655 0.00000 327 8.2749 0.00000 328 8.2975 0.00000 329 8.3464 0.00000 330 8.3658 0.00000 331 8.3974 0.00000 332 8.4099 0.00000 333 8.4171 0.00000 334 8.5057 0.00000 335 8.5328 0.00000 336 8.5618 0.00000 337 8.5921 0.00000 338 8.6099 0.00000 339 8.6223 0.00000 340 8.6875 0.00000 341 8.7024 0.00000 342 8.7449 0.00000 343 8.7887 0.00000 344 8.8297 0.00000 345 8.8392 0.00000 346 8.8614 0.00000 347 8.8932 0.00000 348 8.9156 0.00000 349 8.9393 0.00000 350 8.9738 0.00000 351 8.9810 0.00000 352 9.0203 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2697 2.00000 2 -28.2697 2.00000 3 -27.9251 2.00000 4 -27.9251 2.00000 5 -27.8273 2.00000 6 -27.8273 2.00000 7 -27.8213 2.00000 8 -27.8212 2.00000 9 -23.5701 2.00000 10 -23.5642 2.00000 11 -23.5087 2.00000 12 -23.5026 2.00000 13 -23.2945 2.00000 14 -23.2871 2.00000 15 -23.2315 2.00000 16 -23.2288 2.00000 17 -20.0945 2.00000 18 -20.0655 2.00000 19 -20.0353 2.00000 20 -19.9839 2.00000 21 -19.9449 2.00000 22 -19.9360 2.00000 23 -19.9319 2.00000 24 -19.9248 2.00000 25 -19.8412 2.00000 26 -19.8381 2.00000 27 -19.8342 2.00000 28 -19.8337 2.00000 29 -19.7365 2.00000 30 -19.7339 2.00000 31 -19.7161 2.00000 32 -19.7078 2.00000 33 -19.6888 2.00000 34 -19.6870 2.00000 35 -19.6826 2.00000 36 -19.6575 2.00000 37 -19.4281 2.00000 38 -19.4015 2.00000 39 -19.3914 2.00000 40 -19.3808 2.00000 41 -19.3490 2.00000 42 -19.3302 2.00000 43 -19.3189 2.00000 44 -19.3151 2.00000 45 -19.2935 2.00000 46 -19.2893 2.00000 47 -19.2587 2.00000 48 -19.2251 2.00000 49 -19.2126 2.00000 50 -19.1899 2.00000 51 -19.1354 2.00000 52 -19.1193 2.00000 53 -19.1141 2.00000 54 -19.0991 2.00000 55 -19.0553 2.00000 56 -19.0509 2.00000 57 -19.0496 2.00000 58 -19.0309 2.00000 59 -18.9948 2.00000 60 -18.9732 2.00000 61 -18.9367 2.00000 62 -18.9128 2.00000 63 -13.5478 2.00000 64 -13.5469 2.00000 65 -13.0100 2.00000 66 -13.0053 2.00000 67 -12.9470 2.00000 68 -12.9448 2.00000 69 -12.8736 2.00000 70 -12.8686 2.00000 71 -11.7723 2.00000 72 -11.7721 2.00000 73 -11.7695 2.00000 74 -11.7668 2.00000 75 -11.7451 2.00000 76 -11.7448 2.00000 77 -11.4574 2.00000 78 -11.4542 2.00000 79 -11.4283 2.00000 80 -11.4253 2.00000 81 -11.4191 2.00000 82 -11.4172 2.00000 83 -11.4011 2.00000 84 -11.3941 2.00000 85 -11.3697 2.00000 86 -11.3669 2.00000 87 -11.3417 2.00000 88 -11.3368 2.00000 89 -11.3139 2.00000 90 -11.3121 2.00000 91 -11.3112 2.00000 92 -11.3099 2.00000 93 -11.2996 2.00000 94 -11.2974 2.00000 95 -9.5795 2.00000 96 -9.3925 2.00000 97 -9.3738 2.00000 98 -9.3014 2.00000 99 -9.2087 2.00000 100 -9.1272 2.00000 101 -9.1028 2.00000 102 -8.9248 2.00000 103 -8.0810 2.00000 104 -8.0629 2.00000 105 -7.9982 2.00000 106 -7.9039 2.00000 107 -7.8696 2.00000 108 -7.8055 2.00000 109 -7.7987 2.00000 110 -7.7867 2.00000 111 -7.7453 2.00000 112 -7.6971 2.00000 113 -7.6726 2.00000 114 -7.6544 2.00000 115 -7.6181 2.00000 116 -7.5900 2.00000 117 -7.5336 2.00000 118 -7.5238 2.00000 119 -7.4988 2.00000 120 -7.4725 2.00000 121 -7.4470 2.00000 122 -7.3744 2.00000 123 -7.3396 2.00000 124 -7.2812 2.00000 125 -7.2242 2.00000 126 -7.1192 2.00000 127 -7.0534 2.00000 128 -7.0271 2.00000 129 -6.9102 2.00000 130 -6.9055 2.00000 131 -6.8417 2.00000 132 -6.7789 2.00000 133 -6.7701 2.00000 134 -6.7626 2.00000 135 -6.6980 2.00000 136 -6.6657 2.00000 137 -6.5201 2.00000 138 -6.5116 2.00000 139 -6.4918 2.00000 140 -6.4841 2.00000 141 -6.4465 2.00000 142 -6.3393 2.00000 143 -6.3375 2.00000 144 -6.2984 2.00000 145 -6.1332 2.00000 146 -6.0912 2.00000 147 -5.9042 2.00000 148 -5.9042 2.00000 149 -5.5298 2.00000 150 -5.4216 2.00000 151 -5.3815 2.00000 152 -5.3356 2.00000 153 -5.1366 2.00000 154 -5.1050 2.00000 155 -5.0603 2.00000 156 -5.0117 2.00000 157 -4.9734 2.00000 158 -4.8343 2.00000 159 -4.7011 2.00000 160 -4.6884 2.00000 161 -4.6778 2.00000 162 -4.6653 2.00000 163 -4.6244 2.00000 164 -4.5672 2.00000 165 -4.4818 2.00000 166 -4.4661 2.00000 167 -4.4207 2.00000 168 -4.3927 2.00000 169 -3.9494 2.00000 170 -3.9352 2.00000 171 -3.8888 2.00000 172 -3.7810 2.00000 173 -3.7524 2.00000 174 -3.7167 2.00000 175 -3.6372 2.00000 176 -3.5997 2.00000 177 -3.5317 2.00000 178 -3.5273 2.00000 179 -3.5111 2.00000 180 -3.5027 2.00000 181 -3.4553 2.00000 182 -3.4237 2.00000 183 -3.3961 2.00000 184 -3.3593 2.00000 185 -3.3179 2.00000 186 -3.3152 2.00000 187 -3.3129 2.00000 188 -3.2810 2.00000 189 -3.2670 2.00000 190 -3.2445 2.00000 191 -3.2408 2.00000 192 -3.2007 2.00000 193 -3.1817 2.00000 194 -3.1166 2.00000 195 -3.1159 2.00000 196 -3.0983 2.00000 197 -3.0298 2.00000 198 -2.9977 2.00000 199 -2.9743 2.00000 200 -2.9411 2.00000 201 -2.8878 2.00000 202 -2.8836 2.00000 203 -2.8387 2.00000 204 -2.8126 2.00000 205 -2.7846 2.00000 206 -2.7418 2.00000 207 -2.7229 2.00000 208 -2.7095 2.00000 209 -2.5996 2.00000 210 -2.5177 2.00000 211 -2.4550 2.00000 212 -2.4278 2.00000 213 -2.4128 2.00000 214 -2.3843 2.00000 215 -2.3519 2.00000 216 -2.3518 2.00000 217 -2.3226 2.00000 218 -2.2048 2.00000 219 -2.1754 2.00000 220 -2.1391 2.00000 221 -2.1188 2.00000 222 -2.1144 2.00000 223 -2.0649 2.00000 224 -2.0008 2.00000 225 -1.9658 2.00000 226 -1.9598 2.00000 227 -1.9560 2.00000 228 -1.9550 2.00000 229 -1.6974 2.00000 230 -1.6879 2.00000 231 -1.6770 2.00000 232 -1.6704 2.00000 233 -1.6462 2.00000 234 -1.6401 2.00000 235 -1.5826 2.00000 236 -1.5648 2.00000 237 -1.4902 2.00000 238 -1.4558 2.00000 239 -1.4414 2.00000 240 -1.4056 2.00000 241 -1.3605 2.00000 242 -1.3409 2.00000 243 -1.3382 2.00000 244 -1.3301 2.00000 245 -1.3089 2.00000 246 -1.3007 2.00000 247 -1.2385 2.00000 248 -1.2337 2.00000 249 -1.1855 2.00000 250 -1.1750 2.00000 251 -1.1651 2.00000 252 -1.1592 2.00000 253 -1.1302 2.00000 254 -1.1137 2.00000 255 -1.0993 2.00000 256 -1.0792 2.00000 257 -1.0786 2.00000 258 -1.0763 2.00000 259 -1.0679 2.00000 260 -1.0509 2.00000 261 -1.0384 2.00000 262 -1.0247 2.00000 263 -1.0120 2.00000 264 -0.9913 2.00000 265 -0.9847 2.00000 266 -0.9695 2.00000 267 -0.9521 2.00000 268 -0.9406 2.00000 269 -0.9164 2.00000 270 -0.9050 2.00000 271 -0.8830 2.00000 272 -0.8776 2.00000 273 -0.8318 2.00000 274 -0.8318 2.00000 275 -0.8103 2.00000 276 -0.7437 2.00000 277 -0.7141 2.00000 278 -0.6869 2.00000 279 -0.5261 2.00000 280 -0.5247 2.00000 281 5.2668 0.00000 282 5.4689 0.00000 283 5.6894 0.00000 284 5.7250 0.00000 285 5.8083 0.00000 286 5.9270 0.00000 287 6.1438 0.00000 288 6.4311 0.00000 289 6.7446 0.00000 290 6.7705 0.00000 291 6.8977 0.00000 292 7.0036 0.00000 293 7.0264 0.00000 294 7.1026 0.00000 295 7.1214 0.00000 296 7.1341 0.00000 297 7.1711 0.00000 298 7.2162 0.00000 299 7.2544 0.00000 300 7.3514 0.00000 301 7.3827 0.00000 302 7.4854 0.00000 303 7.5249 0.00000 304 7.5338 0.00000 305 7.5546 0.00000 306 7.6142 0.00000 307 7.6476 0.00000 308 7.6751 0.00000 309 7.6765 0.00000 310 7.7671 0.00000 311 7.7877 0.00000 312 7.7988 0.00000 313 7.8003 0.00000 314 7.8741 0.00000 315 7.8833 0.00000 316 7.9146 0.00000 317 7.9658 0.00000 318 7.9925 0.00000 319 8.0070 0.00000 320 8.0289 0.00000 321 8.0516 0.00000 322 8.1015 0.00000 323 8.1226 0.00000 324 8.1658 0.00000 325 8.2129 0.00000 326 8.2192 0.00000 327 8.2401 0.00000 328 8.2996 0.00000 329 8.3374 0.00000 330 8.3718 0.00000 331 8.3947 0.00000 332 8.4262 0.00000 333 8.4638 0.00000 334 8.5055 0.00000 335 8.5252 0.00000 336 8.5531 0.00000 337 8.5908 0.00000 338 8.5967 0.00000 339 8.6360 0.00000 340 8.6504 0.00000 341 8.6910 0.00000 342 8.6980 0.00000 343 8.7221 0.00000 344 8.8197 0.00000 345 8.8209 0.00000 346 8.9170 0.00000 347 8.9276 0.00000 348 8.9433 0.00000 349 8.9892 0.00000 350 8.9916 0.00000 351 9.0335 0.00000 352 9.0376 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.117 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.553 -0.000 -0.000 -0.000 -0.001 -0.000 -16.803 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.802 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.023 0.000 0.011 0.023 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.064 0.014 0.000 -0.057 -0.001 0.000 0.000 -0.000 -0.002 0.001 0.000 0.000 3.199 0.000 0.000 -1.197 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.010 0.064 0.000 3.046 -0.039 0.000 -1.073 0.040 0.000 0.000 0.028 -0.013 -0.005 -0.023 0.014 0.000 -0.039 3.198 0.000 0.040 -1.207 0.000 0.000 -0.017 -0.011 -0.008 0.000 0.000 -1.197 0.000 0.000 1.207 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.011 -0.057 0.000 -1.073 0.040 0.000 1.111 -0.041 0.000 0.000 -0.023 0.013 0.004 0.023 -0.001 0.000 0.040 -1.207 0.000 -0.041 1.228 0.000 0.000 0.013 0.010 0.009 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.028 -0.017 0.000 -0.023 0.013 0.000 0.000 0.006 0.001 -0.002 -0.000 -0.002 0.000 -0.013 -0.011 0.000 0.013 0.010 0.000 0.000 0.001 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.008 0.000 0.004 0.009 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2907939 Edisp (eV): -12.29729 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.88942 1126.88942 1126.88942 Ewald -5160.13348 -8219.57560 -7114.11869 0.00001 -0.00013 388.27420 Hartree 6043.92202 3993.95189 4422.58694 0.00000 0.00000 273.07642 E(xc) -2508.53081 -2513.36226 -2509.46316 0.00003 0.00000 1.11993 Local -9138.97376 -4252.02899 -5560.99452 0.00025 0.00002 -645.29173 n-local -683.56229 -693.21670 -682.72178 0.00275 -0.00281 -2.36977 augment 156.92290 170.78382 155.39527 -0.00042 -0.00001 -0.28015 Kinetic 10177.98353 10401.18488 10176.27146 0.06564 -0.00040 -14.83398 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98609 -14.98349 -13.73993 0.00000 -0.00000 0.46130 ------------------------------------------------------------------------------------- Total 0.53143 -0.35704 0.10501 0.00000 0.00000 0.15622 in kB 0.55567 -0.37332 0.10980 0.00000 0.00000 0.16335 external pressure = 0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.30 direct lattice vectors reciprocal lattice vectors 19.923243337 0.000000000 -0.247623677 0.050253732 -0.062349955 0.004916077 9.961621669 8.019251995 -0.123811839 0.000000000 0.124699910 0.000000000 -0.939352610 0.000000000 9.602367171 0.001295932 0.000000000 0.104267762 length of vectors 19.924782121 12.788965486 9.648203906 0.080231679 0.124699910 0.104275815 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.170E-05 0.547E+02 0.125E+03 -.101E-04 -.550E+02 0.526E+00 0.000E+00 0.310E+00 -.277E-02 0.109E-06 0.211E-02 0.126E+03 -.170E-05 -.547E+02 -.125E+03 0.101E-04 0.550E+02 -.526E+00 0.000E+00 -.310E+00 0.277E-02 -.109E-06 -.211E-02 -.143E+03 -.323E-05 0.646E+02 0.142E+03 0.194E-04 -.648E+02 0.515E+00 0.000E+00 0.119E+00 0.335E-02 -.763E-07 -.266E-03 0.143E+03 0.323E-05 -.646E+02 -.142E+03 -.194E-04 0.648E+02 -.515E+00 0.000E+00 -.119E+00 -.335E-02 0.763E-07 0.266E-03 -.345E+02 -.730E+02 -.646E+02 0.339E+02 0.725E+02 0.651E+02 0.510E+00 0.517E+00 -.368E+00 0.130E-02 0.949E-03 -.523E-02 0.345E+02 -.730E+02 0.646E+02 -.339E+02 0.725E+02 -.651E+02 -.510E+00 0.517E+00 0.368E+00 -.130E-02 0.949E-03 0.523E-02 0.345E+02 0.730E+02 0.646E+02 -.339E+02 -.725E+02 -.651E+02 -.510E+00 -.517E+00 0.368E+00 -.130E-02 -.949E-03 0.523E-02 -.345E+02 0.730E+02 -.646E+02 0.339E+02 -.725E+02 0.651E+02 0.510E+00 -.517E+00 -.368E+00 0.130E-02 -.949E-03 -.523E-02 -.761E-12 0.214E-14 -.224E-11 0.361E-12 -.181E-13 0.298E-12 -.149E-24 0.000E+00 0.517E-25 0.578E-12 0.117E-11 0.264E-12 0.907E-13 -.360E-13 0.484E-14 0.455E-13 0.175E-13 -.912E-14 -.517E-24 0.000E+00 0.000E+00 -.629E-12 0.157E-12 -.573E-12 -.169E-13 -.869E-14 0.424E-14 -.502E-13 0.109E-12 0.916E-13 0.000E+00 0.000E+00 -.827E-24 0.170E-12 0.129E-11 0.757E-12 0.922E-12 0.317E-11 0.228E-11 -.289E-13 -.108E-12 0.100E-12 -.310E-24 0.000E+00 0.000E+00 -.133E-11 -.104E-11 -.324E-13 -.292E+00 0.168E+00 0.898E+00 0.297E+00 0.550E-02 -.120E+01 0.290E-02 -.163E+00 0.292E+00 0.603E-03 0.369E-03 0.154E-02 0.292E+00 0.168E+00 -.898E+00 -.297E+00 0.550E-02 0.120E+01 -.290E-02 -.163E+00 -.292E+00 -.603E-03 0.369E-03 -.154E-02 0.292E+00 -.168E+00 -.898E+00 -.297E+00 -.550E-02 0.120E+01 -.290E-02 0.163E+00 -.292E+00 -.603E-03 -.369E-03 -.154E-02 -.292E+00 -.168E+00 0.898E+00 0.297E+00 -.550E-02 -.120E+01 0.290E-02 0.163E+00 0.292E+00 0.603E-03 -.369E-03 0.154E-02 -.524E+02 0.547E+01 -.689E+01 0.515E+02 -.745E+01 0.736E+01 0.906E+00 0.196E+01 -.459E+00 0.457E-03 0.144E-02 -.207E-03 0.524E+02 0.547E+01 0.689E+01 -.515E+02 -.745E+01 -.736E+01 -.906E+00 0.196E+01 0.459E+00 -.457E-03 0.144E-02 0.207E-03 0.524E+02 -.547E+01 0.689E+01 -.515E+02 0.745E+01 -.736E+01 -.906E+00 -.196E+01 0.459E+00 -.457E-03 -.144E-02 0.207E-03 -.524E+02 -.547E+01 -.689E+01 0.515E+02 0.745E+01 0.736E+01 0.906E+00 -.196E+01 -.459E+00 0.457E-03 -.144E-02 -.207E-03 0.541E+02 -.669E+01 0.108E+02 -.567E+02 0.833E+01 -.108E+02 0.257E+01 -.163E+01 0.902E-01 -.106E-02 -.620E-03 -.627E-02 -.541E+02 -.669E+01 -.108E+02 0.567E+02 0.833E+01 0.108E+02 -.257E+01 -.163E+01 -.902E-01 0.106E-02 -.620E-03 0.627E-02 -.541E+02 0.669E+01 -.108E+02 0.567E+02 -.833E+01 0.108E+02 -.257E+01 0.163E+01 -.902E-01 0.106E-02 0.620E-03 0.627E-02 0.541E+02 0.669E+01 0.108E+02 -.567E+02 -.833E+01 -.108E+02 0.257E+01 0.163E+01 0.902E-01 -.106E-02 0.620E-03 -.627E-02 0.719E+01 -.441E-06 -.539E+02 -.755E+01 0.107E-04 0.542E+02 0.352E+00 -.271E-19 -.235E+00 0.101E-03 -.933E-07 0.459E-02 -.719E+01 0.441E-06 0.539E+02 0.755E+01 -.107E-04 -.542E+02 -.352E+00 0.271E-19 0.235E+00 -.101E-03 0.933E-07 -.459E-02 0.357E+02 -.604E-06 0.709E+02 -.362E+02 0.745E-05 -.713E+02 0.577E+00 0.000E+00 0.461E+00 0.426E-02 -.620E-07 0.191E-02 -.357E+02 0.604E-06 -.709E+02 0.362E+02 -.745E-05 0.713E+02 -.577E+00 0.000E+00 -.461E+00 -.426E-02 0.620E-07 -.191E-02 0.208E+02 -.818E+02 0.321E+02 -.211E+02 0.820E+02 -.326E+02 0.249E+00 -.133E+00 0.402E+00 -.250E-02 0.489E-03 0.325E-02 -.208E+02 -.818E+02 -.321E+02 0.211E+02 0.820E+02 0.326E+02 -.249E+00 -.133E+00 -.402E+00 0.250E-02 0.489E-03 -.325E-02 -.208E+02 0.818E+02 -.321E+02 0.211E+02 -.820E+02 0.326E+02 -.249E+00 0.133E+00 -.402E+00 0.250E-02 -.489E-03 -.325E-02 0.208E+02 0.818E+02 0.321E+02 -.211E+02 -.820E+02 -.326E+02 0.249E+00 0.133E+00 0.402E+00 -.250E-02 -.489E-03 0.325E-02 0.215E+02 -.231E+03 0.102E+03 -.313E+02 0.266E+03 -.122E+03 0.986E+01 -.353E+02 0.203E+02 0.254E-02 -.482E-02 0.188E-02 -.215E+02 -.231E+03 -.102E+03 0.313E+02 0.266E+03 0.122E+03 -.986E+01 -.353E+02 -.203E+02 -.254E-02 -.482E-02 -.188E-02 -.215E+02 0.231E+03 -.102E+03 0.313E+02 -.266E+03 0.122E+03 -.986E+01 0.353E+02 -.203E+02 -.254E-02 0.482E-02 -.188E-02 0.215E+02 0.231E+03 0.102E+03 -.313E+02 -.266E+03 -.122E+03 0.986E+01 0.353E+02 0.203E+02 0.254E-02 0.482E-02 0.188E-02 0.114E+02 0.235E+03 0.111E+03 -.198E+02 -.271E+03 -.133E+03 0.845E+01 0.361E+02 0.223E+02 0.366E-03 -.107E-02 -.141E-04 -.114E+02 0.235E+03 -.111E+03 0.198E+02 -.271E+03 0.133E+03 -.845E+01 0.361E+02 -.223E+02 -.366E-03 -.107E-02 0.141E-04 -.114E+02 -.235E+03 -.111E+03 0.198E+02 0.271E+03 0.133E+03 -.845E+01 -.361E+02 -.223E+02 -.366E-03 0.107E-02 0.141E-04 0.114E+02 -.235E+03 0.111E+03 -.198E+02 0.271E+03 -.133E+03 0.845E+01 -.361E+02 0.223E+02 0.366E-03 0.107E-02 -.141E-04 0.367E+02 0.174E+02 -.233E+03 -.509E+02 -.196E+02 0.274E+03 0.143E+02 0.216E+01 -.409E+02 -.113E-02 0.118E-02 -.400E-03 -.367E+02 0.174E+02 0.233E+03 0.509E+02 -.196E+02 -.274E+03 -.143E+02 0.216E+01 0.409E+02 0.113E-02 0.118E-02 0.400E-03 -.367E+02 -.174E+02 0.233E+03 0.509E+02 0.196E+02 -.274E+03 -.143E+02 -.216E+01 0.409E+02 0.113E-02 -.118E-02 0.400E-03 0.367E+02 -.174E+02 -.233E+03 -.509E+02 0.196E+02 0.274E+03 0.143E+02 -.216E+01 -.409E+02 -.113E-02 -.118E-02 -.400E-03 -.117E+02 -.203E+03 0.978E+02 0.337E+01 0.237E+03 -.114E+03 0.843E+01 -.341E+02 0.162E+02 0.451E-03 0.304E-02 0.526E-03 0.117E+02 -.203E+03 -.978E+02 -.337E+01 0.237E+03 0.114E+03 -.843E+01 -.341E+02 -.162E+02 -.451E-03 0.304E-02 -.526E-03 0.117E+02 0.203E+03 -.978E+02 -.337E+01 -.237E+03 0.114E+03 -.843E+01 0.341E+02 -.162E+02 -.451E-03 -.304E-02 -.526E-03 -.117E+02 0.203E+03 0.978E+02 0.337E+01 -.237E+03 -.114E+03 0.843E+01 0.341E+02 0.162E+02 0.451E-03 -.304E-02 0.526E-03 0.479E+01 0.193E+03 0.103E+03 -.151E+02 -.225E+03 -.119E+03 0.104E+02 0.320E+02 0.158E+02 0.273E-02 0.523E-02 0.711E-03 -.479E+01 0.193E+03 -.103E+03 0.151E+02 -.225E+03 0.119E+03 -.104E+02 0.320E+02 -.158E+02 -.273E-02 0.523E-02 -.711E-03 -.479E+01 -.193E+03 -.103E+03 0.151E+02 0.225E+03 0.119E+03 -.104E+02 -.320E+02 -.158E+02 -.273E-02 -.523E-02 -.711E-03 0.479E+01 -.193E+03 0.103E+03 -.151E+02 0.225E+03 -.119E+03 0.104E+02 -.320E+02 0.158E+02 0.273E-02 -.523E-02 0.711E-03 0.234E+02 -.179E+02 -.225E+03 -.360E+02 0.199E+02 0.264E+03 0.127E+02 -.194E+01 -.390E+02 0.302E-02 0.981E-04 0.198E-02 -.234E+02 -.179E+02 0.225E+03 0.360E+02 0.199E+02 -.264E+03 -.127E+02 -.194E+01 0.390E+02 -.302E-02 0.981E-04 -.198E-02 -.234E+02 0.179E+02 0.225E+03 0.360E+02 -.199E+02 -.264E+03 -.127E+02 0.194E+01 0.390E+02 -.302E-02 -.981E-04 -.198E-02 0.234E+02 0.179E+02 -.225E+03 -.360E+02 -.199E+02 0.264E+03 0.127E+02 0.194E+01 -.390E+02 0.302E-02 -.981E-04 0.198E-02 -.246E+03 -.465E+02 -.144E+02 0.286E+03 0.529E+02 0.187E+02 -.403E+02 -.632E+01 -.426E+01 0.907E-03 0.126E-02 -.102E-02 0.246E+03 -.465E+02 0.144E+02 -.286E+03 0.529E+02 -.187E+02 0.403E+02 -.632E+01 0.426E+01 -.907E-03 0.126E-02 0.102E-02 0.246E+03 0.465E+02 0.144E+02 -.286E+03 -.529E+02 -.187E+02 0.403E+02 0.632E+01 0.426E+01 -.907E-03 -.126E-02 0.102E-02 -.246E+03 0.465E+02 -.144E+02 0.286E+03 -.529E+02 0.187E+02 -.403E+02 0.632E+01 -.426E+01 0.907E-03 -.126E-02 -.102E-02 -.282E+03 0.173E+02 -.125E+01 0.329E+03 -.192E+02 0.229E+01 -.470E+02 0.197E+01 -.108E+01 -.370E-02 0.411E-03 0.131E-02 0.282E+03 0.173E+02 0.125E+01 -.329E+03 -.192E+02 -.229E+01 0.470E+02 0.197E+01 0.108E+01 0.370E-02 0.411E-03 -.131E-02 0.282E+03 -.173E+02 0.125E+01 -.329E+03 0.192E+02 -.229E+01 0.470E+02 -.197E+01 0.108E+01 0.370E-02 -.411E-03 -.131E-02 -.282E+03 -.173E+02 -.125E+01 0.329E+03 0.192E+02 0.229E+01 -.470E+02 -.197E+01 -.108E+01 -.370E-02 -.411E-03 0.131E-02 -.124E+02 0.629E-05 -.124E+03 -.304E+01 0.221E-05 0.922E+02 0.154E+02 0.000E+00 0.317E+02 0.181E-02 0.274E-07 0.418E-02 0.124E+02 -.629E-05 0.124E+03 0.304E+01 -.221E-05 -.922E+02 -.154E+02 0.000E+00 -.317E+02 -.181E-02 -.274E-07 -.418E-02 -.766E+00 0.346E-05 -.110E+03 -.337E+01 -.455E-06 0.766E+02 0.412E+01 0.136E-19 0.330E+02 -.698E-03 0.304E-07 -.432E-02 0.766E+00 -.346E-05 0.110E+03 0.337E+01 0.455E-06 -.766E+02 -.412E+01 -.136E-19 -.330E+02 0.698E-03 -.304E-07 0.432E-02 0.279E+02 0.529E+02 -.229E+01 -.322E+02 -.210E+02 -.784E+01 0.432E+01 -.319E+02 0.102E+02 0.139E-02 0.141E-02 -.142E-02 -.279E+02 0.529E+02 0.229E+01 0.322E+02 -.210E+02 0.784E+01 -.432E+01 -.319E+02 -.102E+02 -.139E-02 0.141E-02 0.142E-02 -.279E+02 -.529E+02 0.229E+01 0.322E+02 0.210E+02 0.784E+01 -.432E+01 0.319E+02 -.102E+02 -.139E-02 -.141E-02 0.142E-02 0.279E+02 -.529E+02 -.229E+01 -.322E+02 0.210E+02 -.784E+01 0.432E+01 0.319E+02 0.102E+02 0.139E-02 -.141E-02 -.142E-02 0.199E+02 -.107E+03 0.155E+03 -.550E+02 0.101E+03 -.173E+03 0.351E+02 0.669E+01 0.181E+02 0.854E-03 0.234E-02 0.404E-02 -.199E+02 -.107E+03 -.155E+03 0.550E+02 0.101E+03 0.173E+03 -.351E+02 0.669E+01 -.181E+02 -.854E-03 0.234E-02 -.404E-02 -.199E+02 0.107E+03 -.155E+03 0.550E+02 -.101E+03 0.173E+03 -.351E+02 -.669E+01 -.181E+02 -.854E-03 -.234E-02 -.404E-02 0.199E+02 0.107E+03 0.155E+03 -.550E+02 -.101E+03 -.173E+03 0.351E+02 -.669E+01 0.181E+02 0.854E-03 -.234E-02 0.404E-02 0.212E+02 0.966E+02 0.125E+03 -.576E+02 -.833E+02 -.130E+03 0.365E+02 -.132E+02 0.460E+01 0.344E-03 0.203E-02 -.457E-02 -.212E+02 0.966E+02 -.125E+03 0.576E+02 -.833E+02 0.130E+03 -.365E+02 -.132E+02 -.460E+01 -.344E-03 0.203E-02 0.457E-02 -.212E+02 -.966E+02 -.125E+03 0.576E+02 0.833E+02 0.130E+03 -.365E+02 0.132E+02 -.460E+01 -.344E-03 -.203E-02 0.457E-02 0.212E+02 -.966E+02 0.125E+03 -.576E+02 0.833E+02 -.130E+03 0.365E+02 0.132E+02 0.460E+01 0.344E-03 -.203E-02 -.457E-02 -.173E+02 0.336E+02 -.280E+02 0.390E+02 -.117E+02 0.412E+02 -.217E+02 -.219E+02 -.131E+02 -.478E-04 0.104E-02 0.232E-02 0.173E+02 0.336E+02 0.280E+02 -.390E+02 -.117E+02 -.412E+02 0.217E+02 -.219E+02 0.131E+02 0.478E-04 0.104E-02 -.232E-02 0.173E+02 -.336E+02 0.280E+02 -.390E+02 0.117E+02 -.412E+02 0.217E+02 0.219E+02 0.131E+02 0.478E-04 -.104E-02 -.232E-02 -.173E+02 -.336E+02 -.280E+02 0.390E+02 0.117E+02 0.412E+02 -.217E+02 0.219E+02 -.131E+02 -.478E-04 -.104E-02 0.232E-02 0.352E+02 0.437E-05 -.538E+02 -.636E+02 -.105E-05 0.309E+02 0.284E+02 0.000E+00 0.229E+02 0.158E-02 0.691E-08 -.385E-02 -.352E+02 -.437E-05 0.538E+02 0.636E+02 0.105E-05 -.309E+02 -.284E+02 0.000E+00 -.229E+02 -.158E-02 -.691E-08 0.385E-02 -.744E+02 0.142E-05 -.337E+02 0.823E+02 0.107E-06 0.349E+02 -.792E+01 0.000E+00 -.112E+01 0.756E-03 -.159E-07 0.475E-03 0.744E+02 -.142E-05 0.337E+02 -.823E+02 -.107E-06 -.349E+02 0.792E+01 0.000E+00 0.112E+01 -.756E-03 0.159E-07 -.475E-03 0.278E+02 0.123E-06 -.957E+02 -.314E+02 0.436E-06 0.103E+03 0.366E+01 0.000E+00 -.763E+01 0.390E-03 -.174E-07 0.711E-03 -.278E+02 -.123E-06 0.957E+02 0.314E+02 -.436E-06 -.103E+03 -.366E+01 0.000E+00 0.763E+01 -.390E-03 0.174E-07 -.711E-03 -.537E+02 0.746E-06 -.393E+02 0.605E+02 0.415E-07 0.422E+02 -.680E+01 0.000E+00 -.287E+01 -.106E-02 -.759E-09 -.125E-02 0.537E+02 -.746E-06 0.393E+02 -.605E+02 -.415E-07 -.422E+02 0.680E+01 0.000E+00 0.287E+01 0.106E-02 0.760E-09 0.125E-02 0.484E+02 -.228E-06 -.896E+02 -.536E+02 0.149E-06 0.963E+02 0.522E+01 0.000E+00 -.664E+01 0.276E-03 0.128E-08 -.118E-02 -.484E+02 0.228E-06 0.896E+02 0.536E+02 -.149E-06 -.963E+02 -.522E+01 0.000E+00 0.664E+01 -.276E-03 -.127E-08 0.118E-02 -.348E+02 0.278E+02 -.495E+02 0.391E+02 -.298E+02 0.548E+02 -.430E+01 0.194E+01 -.523E+01 -.100E-03 0.193E-03 -.848E-03 0.348E+02 0.278E+02 0.495E+02 -.391E+02 -.298E+02 -.548E+02 0.430E+01 0.194E+01 0.523E+01 0.100E-03 0.193E-03 0.848E-03 0.348E+02 -.278E+02 0.495E+02 -.391E+02 0.298E+02 -.548E+02 0.430E+01 -.194E+01 0.523E+01 0.100E-03 -.193E-03 0.848E-03 -.348E+02 -.278E+02 -.495E+02 0.391E+02 0.298E+02 0.548E+02 -.430E+01 -.194E+01 -.523E+01 -.100E-03 -.193E-03 -.848E-03 0.424E+02 0.647E+02 0.195E+02 -.467E+02 -.708E+02 -.213E+02 0.425E+01 0.607E+01 0.191E+01 0.281E-03 0.347E-03 -.216E-03 -.424E+02 0.647E+02 -.195E+02 0.467E+02 -.708E+02 0.213E+02 -.425E+01 0.607E+01 -.191E+01 -.281E-03 0.347E-03 0.216E-03 -.424E+02 -.647E+02 -.195E+02 0.467E+02 0.708E+02 0.213E+02 -.425E+01 -.607E+01 -.191E+01 -.281E-03 -.347E-03 0.216E-03 0.424E+02 -.647E+02 0.195E+02 -.467E+02 0.708E+02 -.213E+02 0.425E+01 -.607E+01 0.191E+01 0.281E-03 -.347E-03 -.216E-03 -.627E+02 -.187E+02 0.470E+02 0.697E+02 0.184E+02 -.506E+02 -.697E+01 0.358E+00 0.360E+01 0.774E-04 0.272E-03 0.587E-03 0.627E+02 -.187E+02 -.470E+02 -.697E+02 0.184E+02 0.506E+02 0.697E+01 0.358E+00 -.360E+01 -.774E-04 0.272E-03 -.587E-03 0.627E+02 0.187E+02 -.470E+02 -.697E+02 -.184E+02 0.506E+02 0.697E+01 -.358E+00 -.360E+01 -.774E-04 -.272E-03 -.587E-03 -.627E+02 0.187E+02 0.470E+02 0.697E+02 -.184E+02 -.506E+02 -.697E+01 -.358E+00 0.360E+01 0.774E-04 -.272E-03 0.587E-03 -.192E+02 -.457E+02 -.241E+02 0.205E+02 0.492E+02 0.309E+02 -.129E+01 -.355E+01 -.688E+01 0.447E-04 0.321E-03 0.534E-03 0.192E+02 -.457E+02 0.241E+02 -.205E+02 0.492E+02 -.309E+02 0.129E+01 -.355E+01 0.688E+01 -.447E-04 0.321E-03 -.534E-03 0.192E+02 0.457E+02 0.241E+02 -.205E+02 -.492E+02 -.309E+02 0.129E+01 0.355E+01 0.688E+01 -.447E-04 -.321E-03 -.534E-03 -.192E+02 0.457E+02 -.241E+02 0.205E+02 -.492E+02 0.309E+02 -.129E+01 0.355E+01 -.688E+01 0.447E-04 -.321E-03 0.534E-03 -.536E+02 0.284E+02 0.654E+02 0.594E+02 -.293E+02 -.715E+02 -.572E+01 0.818E+00 0.607E+01 0.114E-03 0.227E-03 -.335E-03 0.536E+02 0.284E+02 -.654E+02 -.594E+02 -.293E+02 0.715E+02 0.572E+01 0.818E+00 -.607E+01 -.114E-03 0.227E-03 0.335E-03 0.536E+02 -.284E+02 -.654E+02 -.594E+02 0.293E+02 0.715E+02 0.572E+01 -.818E+00 -.607E+01 -.114E-03 -.227E-03 0.335E-03 -.536E+02 -.284E+02 0.654E+02 0.594E+02 0.293E+02 -.715E+02 -.572E+01 -.818E+00 0.607E+01 0.114E-03 -.227E-03 -.335E-03 -.290E+02 0.481E+02 -.232E+02 0.315E+02 -.519E+02 0.297E+02 -.248E+01 0.381E+01 -.648E+01 0.731E-04 0.159E-03 -.704E-03 0.290E+02 0.481E+02 0.232E+02 -.315E+02 -.519E+02 -.297E+02 0.248E+01 0.381E+01 0.648E+01 -.731E-04 0.159E-03 0.704E-03 0.290E+02 -.481E+02 0.232E+02 -.315E+02 0.519E+02 -.297E+02 0.248E+01 -.381E+01 0.648E+01 -.731E-04 -.159E-03 0.704E-03 -.290E+02 -.481E+02 -.232E+02 0.315E+02 0.519E+02 0.297E+02 -.248E+01 -.381E+01 -.648E+01 0.731E-04 -.159E-03 -.704E-03 -.277E+01 0.802E+02 -.232E+01 0.347E+01 -.879E+02 0.165E+01 -.732E+00 0.767E+01 0.659E+00 0.122E-03 -.181E-03 0.332E-03 0.277E+01 0.802E+02 0.232E+01 -.347E+01 -.879E+02 -.165E+01 0.732E+00 0.767E+01 -.659E+00 -.122E-03 -.181E-03 -.332E-03 0.277E+01 -.802E+02 0.232E+01 -.347E+01 0.879E+02 -.165E+01 0.732E+00 -.767E+01 -.659E+00 -.122E-03 0.181E-03 -.332E-03 -.277E+01 -.802E+02 -.232E+01 0.347E+01 0.879E+02 0.165E+01 -.732E+00 -.767E+01 0.659E+00 0.122E-03 0.181E-03 0.332E-03 0.467E+02 -.113E+02 0.215E+02 -.536E+02 0.131E+02 -.253E+02 0.680E+01 -.185E+01 0.380E+01 -.258E-03 0.243E-03 0.245E-03 -.467E+02 -.113E+02 -.215E+02 0.536E+02 0.131E+02 0.253E+02 -.680E+01 -.185E+01 -.380E+01 0.258E-03 0.243E-03 -.245E-03 -.467E+02 0.113E+02 -.215E+02 0.536E+02 -.131E+02 0.253E+02 -.680E+01 0.185E+01 -.380E+01 0.258E-03 -.243E-03 -.245E-03 0.467E+02 0.113E+02 0.215E+02 -.536E+02 -.131E+02 -.253E+02 0.680E+01 0.185E+01 0.380E+01 -.258E-03 -.243E-03 0.245E-03 -.594E+02 0.265E-06 0.153E+02 0.665E+02 -.125E-05 -.178E+02 -.709E+01 -.424E-21 0.246E+01 0.827E-03 0.191E-07 -.878E-03 0.594E+02 -.265E-06 -.153E+02 -.665E+02 0.125E-05 0.178E+02 0.709E+01 0.424E-21 -.246E+01 -.827E-03 -.191E-07 0.878E-03 0.132E+02 -.111E-06 -.802E+02 -.136E+02 -.100E-06 0.883E+02 0.400E+00 0.000E+00 -.813E+01 -.130E-03 0.110E-07 0.100E-02 -.132E+02 0.111E-06 0.802E+02 0.136E+02 0.100E-06 -.883E+02 -.400E+00 0.000E+00 0.813E+01 0.130E-03 -.110E-07 -.100E-02 ----------------------------------------------------------------------------------------------- 0.287E-09 0.184E-09 -.886E-10 -.343E-12 0.326E-12 0.369E-12 0.699E-14 -.178E-14 0.355E-14 -.769E-11 -.553E-11 -.225E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44740 -0.00000 3.86892 0.003845 -0.000000 -0.002535 5.53649 -0.00000 5.48582 -0.003845 -0.000000 0.002535 2.91400 -0.00000 8.87033 0.000056 -0.000000 0.005366 16.06989 -0.00000 0.48441 -0.000056 -0.000000 -0.005366 23.02704 4.92805 7.77999 -0.005480 -0.002338 0.010275 15.88010 4.92805 1.32713 0.005480 -0.002338 -0.010275 5.91848 3.09121 1.45094 0.005480 0.002338 -0.010275 13.06541 3.09121 7.90381 -0.005480 0.002338 0.010275 9.49195 -0.00000 4.67737 -0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51113 4.00963 4.73928 -0.000000 -0.000000 0.000000 14.47276 4.00963 4.61547 -0.000000 -0.000000 0.000000 19.72382 4.01460 2.13029 0.009062 -0.005604 -0.007515 19.18332 4.01460 6.97683 -0.009062 -0.005604 0.007515 9.22170 4.00465 7.10064 -0.009062 0.005604 0.007515 9.76220 4.00465 2.25411 0.009062 0.005604 -0.007515 21.35285 5.27009 4.69652 -0.020124 -0.022747 0.033476 17.55428 5.27009 4.41060 0.020124 -0.022747 -0.033476 7.59266 2.74916 4.53441 0.020124 0.022747 -0.033476 11.39123 2.74916 4.82034 -0.020124 0.022747 0.033476 17.05638 2.75393 9.27056 -0.012140 0.002609 0.009196 21.85076 2.75393 -0.16344 0.012140 0.002609 -0.009196 11.88914 5.26532 -0.03962 0.012140 -0.002609 -0.009196 7.09476 5.26532 9.39437 -0.012140 -0.002609 0.009196 3.93015 -0.00000 2.53692 0.002576 -0.000000 0.005966 15.05374 -0.00000 6.81782 -0.002576 -0.000000 -0.005966 2.23332 -0.00000 5.75700 0.010263 -0.000000 0.014153 16.75057 -0.00000 3.59774 -0.010263 -0.000000 -0.014153 23.46046 6.22247 0.99852 -0.000945 0.003937 -0.013127 15.44668 6.22247 8.10860 0.000945 0.003937 0.013127 5.48506 1.79678 8.23241 0.000945 -0.003937 0.013127 13.49883 1.79678 1.12233 -0.000945 -0.003937 -0.013127 20.45340 3.86476 8.56411 -0.003472 0.007401 -0.015378 18.45373 3.86476 0.54301 0.003472 0.007401 0.015378 8.49211 4.15450 0.66682 0.003472 -0.007401 0.015378 10.49178 4.15450 8.68792 -0.003472 -0.007401 -0.015378 20.95124 4.16481 3.79864 0.010111 0.026312 0.009770 17.95589 4.16481 5.30848 -0.010111 0.026312 -0.009770 7.99427 3.85444 5.43230 -0.010111 -0.026312 -0.009770 10.98962 3.85444 3.92245 0.010111 -0.026312 0.009770 20.76722 5.07762 6.03883 0.009729 0.011641 -0.025259 18.13991 5.07762 3.06829 -0.009729 0.011641 0.025259 8.17829 2.94163 3.19210 -0.009729 -0.011641 0.025259 10.80560 2.94163 6.16264 0.009729 -0.011641 -0.025259 20.90893 6.58609 4.11176 0.014267 -0.024102 0.008984 17.99820 6.58609 4.99536 -0.014267 -0.024102 -0.008984 8.03658 1.43316 5.11917 -0.014267 0.024102 -0.008984 10.94731 1.43316 4.23557 0.014267 0.024102 0.008984 20.38829 1.45312 8.86506 -0.002335 -0.008240 -0.010757 18.51884 1.45312 0.24206 0.002335 -0.008240 0.010757 8.55722 6.56614 0.36587 0.002335 0.008240 0.010757 10.42667 6.56614 8.98887 -0.002335 0.008240 -0.010757 21.31623 2.96036 1.21210 -0.024809 0.006844 0.039005 17.59090 2.96036 7.89502 0.024809 0.006844 -0.039005 7.62928 5.05889 8.01884 0.024809 -0.006844 -0.039005 11.35461 5.05889 1.33591 -0.024809 -0.006844 0.039005 22.83956 5.34185 4.80663 -0.002976 0.002761 -0.011376 16.06757 5.34185 4.30049 0.002976 0.002761 0.011376 6.10595 2.67740 4.42430 0.002976 -0.002761 0.011376 12.87794 2.67740 4.93044 -0.002976 -0.002761 -0.011376 3.39671 2.68904 0.10252 0.032616 0.002736 -0.004549 15.58718 2.68904 9.25222 -0.032616 0.002736 0.004549 25.54881 5.33022 9.12841 -0.032616 -0.002736 0.004549 13.35833 5.33022 -0.02129 0.032616 -0.002736 -0.004549 0.78117 -0.00000 1.92378 -0.037791 -0.000000 0.031708 18.20272 -0.00000 7.43096 0.037791 -0.000000 -0.031708 10.00755 -0.00000 6.63965 -0.015323 -0.000000 0.001184 8.97634 -0.00000 2.71509 0.015323 -0.000000 -0.001184 3.64758 2.72742 6.11229 -0.011867 0.000581 0.005342 15.33631 2.72742 3.24245 0.011867 0.000581 -0.005342 25.29793 5.29183 3.11864 0.011867 -0.000581 -0.005342 13.60920 5.29183 5.98848 -0.011867 -0.000581 0.005342 20.45657 5.83787 1.46723 0.002144 0.009737 0.004787 18.45057 5.83787 7.63989 -0.002144 0.009737 -0.004787 8.48895 2.18138 7.76371 -0.002144 -0.009737 -0.004787 10.49495 2.18138 1.59104 0.002144 -0.009737 0.004787 19.81710 2.16996 6.23123 0.002297 0.035911 -0.007953 19.09003 2.16996 2.87589 -0.002297 0.035911 0.007953 9.12841 5.84929 2.99970 -0.002297 -0.035911 0.007953 9.85548 5.84929 6.35505 0.002297 -0.035911 -0.007953 3.61347 3.00369 3.18860 0.007048 -0.027652 0.003703 15.37042 3.00369 6.16615 -0.007048 -0.027652 -0.003703 25.33204 5.01556 6.04233 -0.007048 0.027652 -0.003703 13.57509 5.01556 3.06479 0.007048 0.027652 0.003703 12.26974 -0.00000 7.94128 0.014093 -0.000000 0.009304 6.71415 -0.00000 1.41347 -0.014093 -0.000000 -0.009304 1.75289 -0.00000 2.07631 0.001366 -0.000000 0.014797 17.23100 -0.00000 7.27843 -0.001366 -0.000000 -0.014797 0.37131 -0.00000 2.80557 -0.001125 -0.000000 -0.034133 18.61258 -0.00000 6.54918 0.001125 -0.000000 0.034133 10.92153 -0.00000 7.04216 0.025476 -0.000000 0.022646 8.06236 -0.00000 2.31258 -0.025476 -0.000000 -0.022646 9.41050 -0.00000 7.40627 0.005754 -0.000000 -0.005738 9.57339 -0.00000 1.94848 -0.005754 -0.000000 0.005738 4.25670 2.42765 6.85455 0.004727 0.004323 -0.003594 14.72719 2.42765 2.50019 -0.004727 0.004323 0.003594 24.68881 5.59160 2.37638 -0.004727 -0.004323 0.003594 14.21832 5.59160 6.73074 0.004727 -0.004323 -0.003594 3.10980 1.92838 5.87486 0.008077 0.003661 0.005497 15.87409 1.92838 3.47988 -0.008077 0.003661 -0.005497 25.83571 6.09087 3.35607 -0.008077 -0.003661 -0.005497 13.07142 6.09087 5.75105 0.008077 -0.003661 0.005497 21.34526 5.79566 1.03567 -0.002534 -0.004550 0.002292 17.56187 5.79566 8.07145 0.002534 -0.004550 -0.002292 7.60025 2.22360 8.19526 0.002534 0.004550 -0.002292 11.38364 2.22360 1.15948 -0.002534 0.004550 0.002292 20.64181 6.28096 2.33137 -0.010500 -0.011057 -0.006118 18.26533 6.28096 6.77575 0.010500 -0.011057 0.006118 8.30371 1.73829 6.89956 0.010500 0.011057 0.006118 10.68018 1.73829 2.45518 -0.010500 0.011057 -0.006118 20.49925 2.07204 5.54180 0.005135 0.011089 -0.014114 18.40789 2.07204 3.56532 -0.005135 0.011089 0.014114 8.44627 5.94721 3.68913 -0.005135 -0.011089 0.014114 10.53762 5.94721 5.66561 0.005135 -0.011089 -0.014114 20.15017 1.69214 7.02908 0.014647 -0.021139 0.011897 18.75697 1.69214 2.07804 -0.014647 -0.021139 -0.011897 8.79535 6.32711 2.20185 -0.014647 0.021139 -0.011897 10.18855 6.32711 7.15289 0.014647 0.021139 0.011897 3.69832 2.02161 3.09835 -0.005731 0.023926 0.006278 15.28558 2.02161 6.25639 0.005731 0.023926 -0.006278 25.24720 5.99765 6.13258 0.005731 -0.023926 -0.006278 13.65994 5.99765 2.97454 -0.005731 -0.023926 0.006278 22.69681 3.21857 2.47035 -0.007132 -0.005232 -0.003987 16.21032 3.21857 6.63676 0.007132 -0.005232 0.003987 6.24870 4.80068 6.76058 0.007132 0.005232 0.003987 12.73519 4.80068 2.59417 -0.007132 0.005232 -0.003987 13.21650 -0.00000 7.64367 -0.002759 -0.000000 -0.001934 5.76739 -0.00000 1.71108 0.002759 -0.000000 0.001934 12.24835 -0.00000 8.92229 0.000292 -0.000000 -0.026947 6.73554 -0.00000 0.43245 -0.000292 -0.000000 0.026947 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8336087334 eV energy without entropy= -689.8336087334 energy(sigma->0) = -689.83360873 d Force = 0.3699309E-03[ 0.859E-04, 0.654E-03] d Energy = 0.3704253E-03-0.494E-06 d Force =-0.1068952E+01[-0.107E+01,-0.107E+01] d Ewald =-0.1537755E+01 0.469E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.6693822E-03 (-0.6684372E-02) number of electron 560.0000009 magnetization augmentation part 35.0886482 magnetization free energy = -0.677536997625E+03 energy without entropy= -0.677536997625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1379882E-03 (-0.1629705E-03) number of electron 560.0000009 magnetization augmentation part 35.0874159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8592 0.8592 free energy = -0.677537135613E+03 energy without entropy= -0.677537135613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5606104E-05 (-0.3392526E-05) number of electron 560.0000009 magnetization augmentation part 35.0874159 magnetization free energy = -0.677537130007E+03 energy without entropy= -0.677537130007E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5548 2 -35.5548 3 -35.1928 4 -35.1928 5 -35.1001 6 -35.1001 7 -35.1001 8 -35.1001 9 -39.1492 10 -39.2143 11 -39.0880 12 -39.0880 13 -39.0838 14 -39.0838 15 -39.0838 16 -39.0838 17 -95.1579 18 -95.1579 19 -95.1579 20 -95.1579 21 -94.8837 22 -94.8837 23 -94.8837 24 -94.8837 25 -93.8988 26 -93.8988 27 -93.3820 28 -93.3820 29 -93.2622 30 -93.2622 31 -93.2622 32 -93.2622 33 -74.4465 34 -74.4465 35 -74.4465 36 -74.4465 37 -74.6485 38 -74.6485 39 -74.6485 40 -74.6485 41 -74.6435 42 -74.6435 43 -74.6435 44 -74.6435 45 -74.8374 46 -74.8374 47 -74.8374 48 -74.8374 49 -74.6345 50 -74.6345 51 -74.6345 52 -74.6345 53 -74.5383 54 -74.5383 55 -74.5383 56 -74.5383 57 -74.7291 58 -74.7291 59 -74.7291 60 -74.7291 61 -74.2089 62 -74.2089 63 -74.2089 64 -74.2089 65 -75.2147 66 -75.2147 67 -74.9149 68 -74.9149 69 -75.1302 70 -75.1302 71 -75.1302 72 -75.1302 73 -74.8914 74 -74.8914 75 -74.8914 76 -74.8914 77 -75.3089 78 -75.3089 79 -75.3089 80 -75.3089 81 -75.1715 82 -75.1715 83 -75.1715 84 -75.1715 85 -75.0772 86 -75.0772 87 -38.7328 88 -38.7328 89 -39.1042 90 -39.1042 91 -38.0661 92 -38.0661 93 -38.9933 94 -38.9933 95 -38.2801 96 -38.2801 97 -38.2801 98 -38.2801 99 -38.5984 100 -38.5984 101 -38.5984 102 -38.5984 103 -38.2919 104 -38.2919 105 -38.2919 106 -38.2919 107 -38.5268 108 -38.5268 109 -38.5268 110 -38.5268 111 -39.0714 112 -39.0714 113 -39.0714 114 -39.0714 115 -38.7472 116 -38.7472 117 -38.7472 118 -38.7472 119 -38.6559 120 -38.6559 121 -38.6559 122 -38.6559 123 -38.5233 124 -38.5233 125 -38.5233 126 -38.5233 127 -38.5881 128 -38.5881 129 -38.7454 130 -38.7454 E-fermi : -0.2803 XC(G=0): -8.5161 alpha+bet : -7.6883 Fermi energy: -0.2803352453 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2705 2.00000 2 -28.2705 2.00000 3 -27.9252 2.00000 4 -27.9252 2.00000 5 -27.8278 2.00000 6 -27.8278 2.00000 7 -27.8218 2.00000 8 -27.8217 2.00000 9 -23.5732 2.00000 10 -23.5644 2.00000 11 -23.5086 2.00000 12 -23.5057 2.00000 13 -23.2922 2.00000 14 -23.2865 2.00000 15 -23.2311 2.00000 16 -23.2266 2.00000 17 -20.0907 2.00000 18 -20.0689 2.00000 19 -20.0190 2.00000 20 -20.0030 2.00000 21 -19.9560 2.00000 22 -19.9307 2.00000 23 -19.9275 2.00000 24 -19.9263 2.00000 25 -19.8462 2.00000 26 -19.8386 2.00000 27 -19.8376 2.00000 28 -19.8284 2.00000 29 -19.7380 2.00000 30 -19.7349 2.00000 31 -19.7066 2.00000 32 -19.7043 2.00000 33 -19.6946 2.00000 34 -19.6842 2.00000 35 -19.6768 2.00000 36 -19.6726 2.00000 37 -19.4386 2.00000 38 -19.4002 2.00000 39 -19.3881 2.00000 40 -19.3815 2.00000 41 -19.3400 2.00000 42 -19.3386 2.00000 43 -19.3214 2.00000 44 -19.3167 2.00000 45 -19.2980 2.00000 46 -19.2971 2.00000 47 -19.2475 2.00000 48 -19.2393 2.00000 49 -19.2197 2.00000 50 -19.1770 2.00000 51 -19.1353 2.00000 52 -19.1165 2.00000 53 -19.1120 2.00000 54 -19.0989 2.00000 55 -19.0513 2.00000 56 -19.0487 2.00000 57 -19.0467 2.00000 58 -19.0309 2.00000 59 -18.9951 2.00000 60 -18.9736 2.00000 61 -18.9363 2.00000 62 -18.9113 2.00000 63 -13.5468 2.00000 64 -13.5454 2.00000 65 -13.0090 2.00000 66 -13.0032 2.00000 67 -12.9540 2.00000 68 -12.9512 2.00000 69 -12.8733 2.00000 70 -12.8701 2.00000 71 -11.7721 2.00000 72 -11.7720 2.00000 73 -11.7695 2.00000 74 -11.7678 2.00000 75 -11.7437 2.00000 76 -11.7436 2.00000 77 -11.4574 2.00000 78 -11.4538 2.00000 79 -11.4280 2.00000 80 -11.4241 2.00000 81 -11.4190 2.00000 82 -11.4178 2.00000 83 -11.3995 2.00000 84 -11.3945 2.00000 85 -11.3705 2.00000 86 -11.3666 2.00000 87 -11.3415 2.00000 88 -11.3376 2.00000 89 -11.3150 2.00000 90 -11.3119 2.00000 91 -11.3108 2.00000 92 -11.3108 2.00000 93 -11.2998 2.00000 94 -11.2984 2.00000 95 -9.6252 2.00000 96 -9.4573 2.00000 97 -9.4206 2.00000 98 -9.2773 2.00000 99 -9.2530 2.00000 100 -9.0396 2.00000 101 -9.0287 2.00000 102 -8.8770 2.00000 103 -8.1253 2.00000 104 -8.0054 2.00000 105 -7.9065 2.00000 106 -7.8921 2.00000 107 -7.8614 2.00000 108 -7.8585 2.00000 109 -7.7966 2.00000 110 -7.7941 2.00000 111 -7.7540 2.00000 112 -7.6844 2.00000 113 -7.6678 2.00000 114 -7.6514 2.00000 115 -7.6145 2.00000 116 -7.5879 2.00000 117 -7.5771 2.00000 118 -7.5522 2.00000 119 -7.5074 2.00000 120 -7.5042 2.00000 121 -7.4339 2.00000 122 -7.3549 2.00000 123 -7.3533 2.00000 124 -7.2348 2.00000 125 -7.1570 2.00000 126 -7.1539 2.00000 127 -7.1222 2.00000 128 -7.0558 2.00000 129 -6.9475 2.00000 130 -6.9077 2.00000 131 -6.8104 2.00000 132 -6.8031 2.00000 133 -6.7620 2.00000 134 -6.7500 2.00000 135 -6.7007 2.00000 136 -6.6610 2.00000 137 -6.5680 2.00000 138 -6.5453 2.00000 139 -6.5409 2.00000 140 -6.4242 2.00000 141 -6.4118 2.00000 142 -6.3996 2.00000 143 -6.2738 2.00000 144 -6.2663 2.00000 145 -6.1186 2.00000 146 -6.1147 2.00000 147 -5.9252 2.00000 148 -5.8859 2.00000 149 -5.5310 2.00000 150 -5.4918 2.00000 151 -5.3583 2.00000 152 -5.3391 2.00000 153 -5.1262 2.00000 154 -5.0730 2.00000 155 -5.0658 2.00000 156 -5.0044 2.00000 157 -5.0033 2.00000 158 -4.8428 2.00000 159 -4.7339 2.00000 160 -4.7142 2.00000 161 -4.7050 2.00000 162 -4.6133 2.00000 163 -4.5837 2.00000 164 -4.5436 2.00000 165 -4.5119 2.00000 166 -4.4818 2.00000 167 -4.3304 2.00000 168 -4.3157 2.00000 169 -3.9578 2.00000 170 -3.8781 2.00000 171 -3.8493 2.00000 172 -3.8071 2.00000 173 -3.7815 2.00000 174 -3.7593 2.00000 175 -3.6753 2.00000 176 -3.6425 2.00000 177 -3.6365 2.00000 178 -3.6101 2.00000 179 -3.5685 2.00000 180 -3.5202 2.00000 181 -3.4312 2.00000 182 -3.4307 2.00000 183 -3.4306 2.00000 184 -3.4031 2.00000 185 -3.3622 2.00000 186 -3.3476 2.00000 187 -3.3172 2.00000 188 -3.2889 2.00000 189 -3.2880 2.00000 190 -3.2648 2.00000 191 -3.2016 2.00000 192 -3.1586 2.00000 193 -3.1384 2.00000 194 -3.1153 2.00000 195 -3.0841 2.00000 196 -3.0077 2.00000 197 -3.0061 2.00000 198 -2.9891 2.00000 199 -2.9706 2.00000 200 -2.9196 2.00000 201 -2.9044 2.00000 202 -2.8276 2.00000 203 -2.7774 2.00000 204 -2.7650 2.00000 205 -2.7564 2.00000 206 -2.7281 2.00000 207 -2.7068 2.00000 208 -2.6899 2.00000 209 -2.5733 2.00000 210 -2.5579 2.00000 211 -2.4621 2.00000 212 -2.4316 2.00000 213 -2.4246 2.00000 214 -2.4185 2.00000 215 -2.3476 2.00000 216 -2.3325 2.00000 217 -2.3207 2.00000 218 -2.2711 2.00000 219 -2.2440 2.00000 220 -2.1783 2.00000 221 -2.1085 2.00000 222 -2.1040 2.00000 223 -2.0921 2.00000 224 -1.9730 2.00000 225 -1.9688 2.00000 226 -1.9558 2.00000 227 -1.9411 2.00000 228 -1.9259 2.00000 229 -1.7166 2.00000 230 -1.7126 2.00000 231 -1.7037 2.00000 232 -1.6894 2.00000 233 -1.6549 2.00000 234 -1.6537 2.00000 235 -1.5716 2.00000 236 -1.5447 2.00000 237 -1.4632 2.00000 238 -1.4496 2.00000 239 -1.4481 2.00000 240 -1.3744 2.00000 241 -1.3440 2.00000 242 -1.3413 2.00000 243 -1.3325 2.00000 244 -1.3310 2.00000 245 -1.3077 2.00000 246 -1.2631 2.00000 247 -1.2530 2.00000 248 -1.2368 2.00000 249 -1.2310 2.00000 250 -1.1996 2.00000 251 -1.1682 2.00000 252 -1.1448 2.00000 253 -1.1402 2.00000 254 -1.1083 2.00000 255 -1.1061 2.00000 256 -1.0944 2.00000 257 -1.0740 2.00000 258 -1.0668 2.00000 259 -1.0645 2.00000 260 -1.0465 2.00000 261 -1.0241 2.00000 262 -1.0171 2.00000 263 -1.0097 2.00000 264 -1.0073 2.00000 265 -1.0049 2.00000 266 -0.9909 2.00000 267 -0.9387 2.00000 268 -0.9247 2.00000 269 -0.9035 2.00000 270 -0.8834 2.00000 271 -0.8423 2.00000 272 -0.8410 2.00000 273 -0.8362 2.00000 274 -0.8176 2.00000 275 -0.7438 2.00000 276 -0.7365 2.00000 277 -0.7242 2.00000 278 -0.7144 2.00000 279 -0.5296 2.00000 280 -0.5192 2.00000 281 4.4286 0.00000 282 5.5640 0.00000 283 5.7367 0.00000 284 6.0693 0.00000 285 6.1706 0.00000 286 6.3243 0.00000 287 6.3960 0.00000 288 6.4354 0.00000 289 6.5867 0.00000 290 6.6946 0.00000 291 6.7815 0.00000 292 6.8786 0.00000 293 6.9429 0.00000 294 6.9703 0.00000 295 7.1142 0.00000 296 7.1158 0.00000 297 7.1284 0.00000 298 7.2199 0.00000 299 7.3286 0.00000 300 7.4247 0.00000 301 7.4541 0.00000 302 7.4840 0.00000 303 7.5277 0.00000 304 7.5495 0.00000 305 7.5524 0.00000 306 7.5669 0.00000 307 7.5812 0.00000 308 7.6977 0.00000 309 7.7066 0.00000 310 7.7552 0.00000 311 7.7867 0.00000 312 7.7885 0.00000 313 7.8261 0.00000 314 7.9122 0.00000 315 7.9173 0.00000 316 7.9191 0.00000 317 7.9550 0.00000 318 7.9586 0.00000 319 7.9880 0.00000 320 8.0197 0.00000 321 8.0411 0.00000 322 8.0597 0.00000 323 8.1063 0.00000 324 8.1702 0.00000 325 8.2205 0.00000 326 8.2280 0.00000 327 8.2293 0.00000 328 8.2718 0.00000 329 8.3378 0.00000 330 8.3716 0.00000 331 8.4140 0.00000 332 8.4558 0.00000 333 8.4725 0.00000 334 8.4862 0.00000 335 8.4863 0.00000 336 8.5260 0.00000 337 8.5611 0.00000 338 8.5749 0.00000 339 8.6605 0.00000 340 8.6795 0.00000 341 8.6941 0.00000 342 8.7171 0.00000 343 8.7361 0.00000 344 8.7613 0.00000 345 8.7673 0.00000 346 8.8263 0.00000 347 8.8478 0.00000 348 8.8865 0.00000 349 8.9090 0.00000 350 8.9881 0.00000 351 8.9972 0.00000 352 9.0120 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2705 2.00000 2 -28.2705 2.00000 3 -27.9252 2.00000 4 -27.9252 2.00000 5 -27.8278 2.00000 6 -27.8278 2.00000 7 -27.8218 2.00000 8 -27.8218 2.00000 9 -23.5725 2.00000 10 -23.5652 2.00000 11 -23.5094 2.00000 12 -23.5048 2.00000 13 -23.2926 2.00000 14 -23.2861 2.00000 15 -23.2307 2.00000 16 -23.2270 2.00000 17 -20.0906 2.00000 18 -20.0683 2.00000 19 -20.0194 2.00000 20 -20.0045 2.00000 21 -19.9526 2.00000 22 -19.9313 2.00000 23 -19.9279 2.00000 24 -19.9269 2.00000 25 -19.8482 2.00000 26 -19.8395 2.00000 27 -19.8357 2.00000 28 -19.8289 2.00000 29 -19.7366 2.00000 30 -19.7361 2.00000 31 -19.7104 2.00000 32 -19.7011 2.00000 33 -19.6914 2.00000 34 -19.6845 2.00000 35 -19.6807 2.00000 36 -19.6706 2.00000 37 -19.4367 2.00000 38 -19.4005 2.00000 39 -19.3904 2.00000 40 -19.3822 2.00000 41 -19.3442 2.00000 42 -19.3345 2.00000 43 -19.3197 2.00000 44 -19.3190 2.00000 45 -19.2981 2.00000 46 -19.2947 2.00000 47 -19.2543 2.00000 48 -19.2358 2.00000 49 -19.2119 2.00000 50 -19.1826 2.00000 51 -19.1342 2.00000 52 -19.1167 2.00000 53 -19.1117 2.00000 54 -19.0998 2.00000 55 -19.0512 2.00000 56 -19.0489 2.00000 57 -19.0471 2.00000 58 -19.0303 2.00000 59 -18.9951 2.00000 60 -18.9734 2.00000 61 -18.9363 2.00000 62 -18.9115 2.00000 63 -13.5461 2.00000 64 -13.5461 2.00000 65 -13.0065 2.00000 66 -13.0060 2.00000 67 -12.9528 2.00000 68 -12.9524 2.00000 69 -12.8717 2.00000 70 -12.8714 2.00000 71 -11.7723 2.00000 72 -11.7719 2.00000 73 -11.7690 2.00000 74 -11.7683 2.00000 75 -11.7437 2.00000 76 -11.7436 2.00000 77 -11.4558 2.00000 78 -11.4557 2.00000 79 -11.4275 2.00000 80 -11.4273 2.00000 81 -11.4168 2.00000 82 -11.4165 2.00000 83 -11.3977 2.00000 84 -11.3976 2.00000 85 -11.3684 2.00000 86 -11.3683 2.00000 87 -11.3395 2.00000 88 -11.3394 2.00000 89 -11.3138 2.00000 90 -11.3135 2.00000 91 -11.3109 2.00000 92 -11.3107 2.00000 93 -11.2990 2.00000 94 -11.2990 2.00000 95 -9.6130 2.00000 96 -9.4907 2.00000 97 -9.4051 2.00000 98 -9.2894 2.00000 99 -9.2109 2.00000 100 -9.0924 2.00000 101 -8.9955 2.00000 102 -8.8837 2.00000 103 -8.1170 2.00000 104 -8.0065 2.00000 105 -7.9527 2.00000 106 -7.8675 2.00000 107 -7.8552 2.00000 108 -7.8467 2.00000 109 -7.7967 2.00000 110 -7.7961 2.00000 111 -7.7339 2.00000 112 -7.7289 2.00000 113 -7.6302 2.00000 114 -7.6250 2.00000 115 -7.6154 2.00000 116 -7.6031 2.00000 117 -7.5757 2.00000 118 -7.5696 2.00000 119 -7.5084 2.00000 120 -7.4996 2.00000 121 -7.4225 2.00000 122 -7.3709 2.00000 123 -7.3116 2.00000 124 -7.2485 2.00000 125 -7.1958 2.00000 126 -7.1516 2.00000 127 -7.1255 2.00000 128 -7.1177 2.00000 129 -6.8916 2.00000 130 -6.8790 2.00000 131 -6.8400 2.00000 132 -6.8033 2.00000 133 -6.7551 2.00000 134 -6.7097 2.00000 135 -6.7032 2.00000 136 -6.6591 2.00000 137 -6.6017 2.00000 138 -6.5674 2.00000 139 -6.5200 2.00000 140 -6.4283 2.00000 141 -6.4104 2.00000 142 -6.3999 2.00000 143 -6.2700 2.00000 144 -6.2679 2.00000 145 -6.1250 2.00000 146 -6.1064 2.00000 147 -5.9173 2.00000 148 -5.8942 2.00000 149 -5.5179 2.00000 150 -5.5006 2.00000 151 -5.3777 2.00000 152 -5.3356 2.00000 153 -5.1048 2.00000 154 -5.0908 2.00000 155 -5.0636 2.00000 156 -5.0164 2.00000 157 -4.9279 2.00000 158 -4.9000 2.00000 159 -4.7366 2.00000 160 -4.7330 2.00000 161 -4.6410 2.00000 162 -4.6190 2.00000 163 -4.5815 2.00000 164 -4.5669 2.00000 165 -4.5102 2.00000 166 -4.4996 2.00000 167 -4.3376 2.00000 168 -4.3127 2.00000 169 -3.9680 2.00000 170 -3.8928 2.00000 171 -3.8289 2.00000 172 -3.8050 2.00000 173 -3.7789 2.00000 174 -3.7500 2.00000 175 -3.6949 2.00000 176 -3.6786 2.00000 177 -3.6060 2.00000 178 -3.6009 2.00000 179 -3.5712 2.00000 180 -3.5429 2.00000 181 -3.4362 2.00000 182 -3.4292 2.00000 183 -3.4082 2.00000 184 -3.3893 2.00000 185 -3.3466 2.00000 186 -3.3443 2.00000 187 -3.3236 2.00000 188 -3.3154 2.00000 189 -3.2758 2.00000 190 -3.2608 2.00000 191 -3.2116 2.00000 192 -3.1365 2.00000 193 -3.1305 2.00000 194 -3.1028 2.00000 195 -3.0814 2.00000 196 -3.0494 2.00000 197 -3.0432 2.00000 198 -3.0017 2.00000 199 -2.9501 2.00000 200 -2.8979 2.00000 201 -2.8647 2.00000 202 -2.8526 2.00000 203 -2.7641 2.00000 204 -2.7629 2.00000 205 -2.7426 2.00000 206 -2.7331 2.00000 207 -2.7090 2.00000 208 -2.6945 2.00000 209 -2.5827 2.00000 210 -2.5509 2.00000 211 -2.4546 2.00000 212 -2.4517 2.00000 213 -2.4028 2.00000 214 -2.3968 2.00000 215 -2.3589 2.00000 216 -2.3312 2.00000 217 -2.3242 2.00000 218 -2.3031 2.00000 219 -2.2561 2.00000 220 -2.1508 2.00000 221 -2.1232 2.00000 222 -2.0938 2.00000 223 -2.0847 2.00000 224 -1.9780 2.00000 225 -1.9743 2.00000 226 -1.9522 2.00000 227 -1.9484 2.00000 228 -1.9329 2.00000 229 -1.7166 2.00000 230 -1.7133 2.00000 231 -1.6904 2.00000 232 -1.6799 2.00000 233 -1.6704 2.00000 234 -1.6233 2.00000 235 -1.5648 2.00000 236 -1.5620 2.00000 237 -1.4743 2.00000 238 -1.4688 2.00000 239 -1.4298 2.00000 240 -1.3691 2.00000 241 -1.3670 2.00000 242 -1.3434 2.00000 243 -1.3153 2.00000 244 -1.3143 2.00000 245 -1.3042 2.00000 246 -1.2764 2.00000 247 -1.2623 2.00000 248 -1.2460 2.00000 249 -1.2209 2.00000 250 -1.1894 2.00000 251 -1.1785 2.00000 252 -1.1493 2.00000 253 -1.1402 2.00000 254 -1.1371 2.00000 255 -1.1026 2.00000 256 -1.0998 2.00000 257 -1.0844 2.00000 258 -1.0576 2.00000 259 -1.0552 2.00000 260 -1.0339 2.00000 261 -1.0328 2.00000 262 -1.0102 2.00000 263 -0.9997 2.00000 264 -0.9989 2.00000 265 -0.9784 2.00000 266 -0.9618 2.00000 267 -0.9524 2.00000 268 -0.9411 2.00000 269 -0.9121 2.00000 270 -0.8972 2.00000 271 -0.8732 2.00000 272 -0.8414 2.00000 273 -0.8371 2.00000 274 -0.8130 2.00000 275 -0.7594 2.00000 276 -0.7289 2.00000 277 -0.7190 2.00000 278 -0.6863 2.00000 279 -0.5383 2.00000 280 -0.5274 2.00000 281 4.7848 0.00000 282 4.9336 0.00000 283 5.8522 0.00000 284 5.9281 0.00000 285 6.2188 0.00000 286 6.3939 0.00000 287 6.4072 0.00000 288 6.4822 0.00000 289 6.6461 0.00000 290 6.7520 0.00000 291 6.8952 0.00000 292 6.9666 0.00000 293 7.0194 0.00000 294 7.0336 0.00000 295 7.0389 0.00000 296 7.1596 0.00000 297 7.1837 0.00000 298 7.2923 0.00000 299 7.3076 0.00000 300 7.3220 0.00000 301 7.3902 0.00000 302 7.3945 0.00000 303 7.4913 0.00000 304 7.5418 0.00000 305 7.5667 0.00000 306 7.6226 0.00000 307 7.6447 0.00000 308 7.6482 0.00000 309 7.6682 0.00000 310 7.7222 0.00000 311 7.7396 0.00000 312 7.7735 0.00000 313 7.8067 0.00000 314 7.8258 0.00000 315 7.8603 0.00000 316 7.9083 0.00000 317 7.9238 0.00000 318 7.9699 0.00000 319 7.9961 0.00000 320 8.0296 0.00000 321 8.0510 0.00000 322 8.1171 0.00000 323 8.1198 0.00000 324 8.1649 0.00000 325 8.2241 0.00000 326 8.2326 0.00000 327 8.2620 0.00000 328 8.2649 0.00000 329 8.3321 0.00000 330 8.3328 0.00000 331 8.3483 0.00000 332 8.3882 0.00000 333 8.4365 0.00000 334 8.4703 0.00000 335 8.5372 0.00000 336 8.5534 0.00000 337 8.5584 0.00000 338 8.5978 0.00000 339 8.6489 0.00000 340 8.6921 0.00000 341 8.7112 0.00000 342 8.7194 0.00000 343 8.7404 0.00000 344 8.7584 0.00000 345 8.7675 0.00000 346 8.8195 0.00000 347 8.8805 0.00000 348 8.9206 0.00000 349 8.9259 0.00000 350 8.9577 0.00000 351 8.9720 0.00000 352 9.0120 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2705 2.00000 2 -28.2705 2.00000 3 -27.9252 2.00000 4 -27.9252 2.00000 5 -27.8278 2.00000 6 -27.8278 2.00000 7 -27.8218 2.00000 8 -27.8217 2.00000 9 -23.5718 2.00000 10 -23.5659 2.00000 11 -23.5102 2.00000 12 -23.5041 2.00000 13 -23.2930 2.00000 14 -23.2856 2.00000 15 -23.2303 2.00000 16 -23.2275 2.00000 17 -20.0908 2.00000 18 -20.0686 2.00000 19 -20.0189 2.00000 20 -20.0030 2.00000 21 -19.9493 2.00000 22 -19.9313 2.00000 23 -19.9301 2.00000 24 -19.9298 2.00000 25 -19.8511 2.00000 26 -19.8372 2.00000 27 -19.8353 2.00000 28 -19.8289 2.00000 29 -19.7374 2.00000 30 -19.7349 2.00000 31 -19.7125 2.00000 32 -19.6957 2.00000 33 -19.6916 2.00000 34 -19.6885 2.00000 35 -19.6813 2.00000 36 -19.6690 2.00000 37 -19.4348 2.00000 38 -19.4007 2.00000 39 -19.3923 2.00000 40 -19.3826 2.00000 41 -19.3488 2.00000 42 -19.3301 2.00000 43 -19.3218 2.00000 44 -19.3170 2.00000 45 -19.2982 2.00000 46 -19.2930 2.00000 47 -19.2604 2.00000 48 -19.2281 2.00000 49 -19.2076 2.00000 50 -19.1889 2.00000 51 -19.1353 2.00000 52 -19.1169 2.00000 53 -19.1109 2.00000 54 -19.0994 2.00000 55 -19.0510 2.00000 56 -19.0490 2.00000 57 -19.0477 2.00000 58 -19.0295 2.00000 59 -18.9952 2.00000 60 -18.9733 2.00000 61 -18.9363 2.00000 62 -18.9117 2.00000 63 -13.5467 2.00000 64 -13.5455 2.00000 65 -13.0088 2.00000 66 -13.0036 2.00000 67 -12.9535 2.00000 68 -12.9514 2.00000 69 -12.8735 2.00000 70 -12.8697 2.00000 71 -11.7725 2.00000 72 -11.7718 2.00000 73 -11.7688 2.00000 74 -11.7684 2.00000 75 -11.7438 2.00000 76 -11.7435 2.00000 77 -11.4572 2.00000 78 -11.4540 2.00000 79 -11.4276 2.00000 80 -11.4248 2.00000 81 -11.4196 2.00000 82 -11.4172 2.00000 83 -11.4001 2.00000 84 -11.3940 2.00000 85 -11.3702 2.00000 86 -11.3674 2.00000 87 -11.3417 2.00000 88 -11.3374 2.00000 89 -11.3153 2.00000 90 -11.3115 2.00000 91 -11.3114 2.00000 92 -11.3104 2.00000 93 -11.2998 2.00000 94 -11.2984 2.00000 95 -9.6256 2.00000 96 -9.4510 2.00000 97 -9.4115 2.00000 98 -9.2680 2.00000 99 -9.2535 2.00000 100 -9.0731 2.00000 101 -9.0592 2.00000 102 -8.8334 2.00000 103 -8.1189 2.00000 104 -8.0129 2.00000 105 -7.9230 2.00000 106 -7.9037 2.00000 107 -7.8528 2.00000 108 -7.8511 2.00000 109 -7.8134 2.00000 110 -7.7901 2.00000 111 -7.7520 2.00000 112 -7.6655 2.00000 113 -7.6467 2.00000 114 -7.6430 2.00000 115 -7.6107 2.00000 116 -7.5953 2.00000 117 -7.5709 2.00000 118 -7.5599 2.00000 119 -7.5052 2.00000 120 -7.4836 2.00000 121 -7.4190 2.00000 122 -7.3972 2.00000 123 -7.3593 2.00000 124 -7.2539 2.00000 125 -7.1556 2.00000 126 -7.1469 2.00000 127 -7.1277 2.00000 128 -7.0632 2.00000 129 -6.9833 2.00000 130 -6.9167 2.00000 131 -6.7754 2.00000 132 -6.7713 2.00000 133 -6.7643 2.00000 134 -6.7196 2.00000 135 -6.6779 2.00000 136 -6.6779 2.00000 137 -6.6075 2.00000 138 -6.5809 2.00000 139 -6.5225 2.00000 140 -6.4201 2.00000 141 -6.4110 2.00000 142 -6.3928 2.00000 143 -6.2779 2.00000 144 -6.2627 2.00000 145 -6.1343 2.00000 146 -6.0950 2.00000 147 -5.9095 2.00000 148 -5.9028 2.00000 149 -5.5488 2.00000 150 -5.4503 2.00000 151 -5.3998 2.00000 152 -5.3318 2.00000 153 -5.1229 2.00000 154 -5.0976 2.00000 155 -5.0242 2.00000 156 -5.0231 2.00000 157 -4.9561 2.00000 158 -4.8543 2.00000 159 -4.7764 2.00000 160 -4.7277 2.00000 161 -4.6607 2.00000 162 -4.5953 2.00000 163 -4.5795 2.00000 164 -4.5441 2.00000 165 -4.5243 2.00000 166 -4.5091 2.00000 167 -4.3419 2.00000 168 -4.3107 2.00000 169 -3.9840 2.00000 170 -3.8715 2.00000 171 -3.8496 2.00000 172 -3.8056 2.00000 173 -3.7729 2.00000 174 -3.7644 2.00000 175 -3.6670 2.00000 176 -3.6482 2.00000 177 -3.6392 2.00000 178 -3.5872 2.00000 179 -3.5689 2.00000 180 -3.5553 2.00000 181 -3.4640 2.00000 182 -3.4219 2.00000 183 -3.4099 2.00000 184 -3.3898 2.00000 185 -3.3596 2.00000 186 -3.3341 2.00000 187 -3.3224 2.00000 188 -3.3007 2.00000 189 -3.2724 2.00000 190 -3.2561 2.00000 191 -3.2100 2.00000 192 -3.1699 2.00000 193 -3.1384 2.00000 194 -3.1024 2.00000 195 -3.0624 2.00000 196 -3.0379 2.00000 197 -3.0256 2.00000 198 -2.9778 2.00000 199 -2.9641 2.00000 200 -2.8947 2.00000 201 -2.8765 2.00000 202 -2.8243 2.00000 203 -2.7690 2.00000 204 -2.7632 2.00000 205 -2.7616 2.00000 206 -2.7279 2.00000 207 -2.7253 2.00000 208 -2.6807 2.00000 209 -2.5949 2.00000 210 -2.5432 2.00000 211 -2.4805 2.00000 212 -2.4351 2.00000 213 -2.3929 2.00000 214 -2.3882 2.00000 215 -2.3813 2.00000 216 -2.3287 2.00000 217 -2.3285 2.00000 218 -2.2583 2.00000 219 -2.2338 2.00000 220 -2.1945 2.00000 221 -2.1022 2.00000 222 -2.0979 2.00000 223 -2.0965 2.00000 224 -1.9839 2.00000 225 -1.9837 2.00000 226 -1.9705 2.00000 227 -1.9454 2.00000 228 -1.9270 2.00000 229 -1.7138 2.00000 230 -1.7063 2.00000 231 -1.6881 2.00000 232 -1.6818 2.00000 233 -1.6752 2.00000 234 -1.6227 2.00000 235 -1.5691 2.00000 236 -1.5558 2.00000 237 -1.4611 2.00000 238 -1.4595 2.00000 239 -1.4542 2.00000 240 -1.3918 2.00000 241 -1.3740 2.00000 242 -1.3317 2.00000 243 -1.3269 2.00000 244 -1.3226 2.00000 245 -1.2937 2.00000 246 -1.2912 2.00000 247 -1.2417 2.00000 248 -1.2264 2.00000 249 -1.2173 2.00000 250 -1.1935 2.00000 251 -1.1808 2.00000 252 -1.1494 2.00000 253 -1.1469 2.00000 254 -1.1314 2.00000 255 -1.0964 2.00000 256 -1.0801 2.00000 257 -1.0765 2.00000 258 -1.0708 2.00000 259 -1.0672 2.00000 260 -1.0548 2.00000 261 -1.0355 2.00000 262 -1.0343 2.00000 263 -0.9987 2.00000 264 -0.9760 2.00000 265 -0.9716 2.00000 266 -0.9612 2.00000 267 -0.9572 2.00000 268 -0.9256 2.00000 269 -0.8995 2.00000 270 -0.8855 2.00000 271 -0.8819 2.00000 272 -0.8651 2.00000 273 -0.8366 2.00000 274 -0.8150 2.00000 275 -0.7555 2.00000 276 -0.7358 2.00000 277 -0.7166 2.00000 278 -0.6926 2.00000 279 -0.5348 2.00000 280 -0.5215 2.00000 281 4.9806 0.00000 282 5.1282 0.00000 283 5.2071 0.00000 284 5.7469 0.00000 285 6.3309 0.00000 286 6.3776 0.00000 287 6.5885 0.00000 288 6.6691 0.00000 289 6.7699 0.00000 290 6.8243 0.00000 291 6.8598 0.00000 292 6.9084 0.00000 293 7.0257 0.00000 294 7.1118 0.00000 295 7.1294 0.00000 296 7.1384 0.00000 297 7.1601 0.00000 298 7.2038 0.00000 299 7.2502 0.00000 300 7.2872 0.00000 301 7.3485 0.00000 302 7.4959 0.00000 303 7.5047 0.00000 304 7.5560 0.00000 305 7.5891 0.00000 306 7.6270 0.00000 307 7.6625 0.00000 308 7.6710 0.00000 309 7.6902 0.00000 310 7.6906 0.00000 311 7.7643 0.00000 312 7.7671 0.00000 313 7.7925 0.00000 314 7.8289 0.00000 315 7.8359 0.00000 316 7.8988 0.00000 317 7.8989 0.00000 318 7.9070 0.00000 319 7.9096 0.00000 320 8.0137 0.00000 321 8.0337 0.00000 322 8.0731 0.00000 323 8.1743 0.00000 324 8.2057 0.00000 325 8.2085 0.00000 326 8.2425 0.00000 327 8.2510 0.00000 328 8.2592 0.00000 329 8.3511 0.00000 330 8.3881 0.00000 331 8.3991 0.00000 332 8.4376 0.00000 333 8.4478 0.00000 334 8.4998 0.00000 335 8.5110 0.00000 336 8.5121 0.00000 337 8.5443 0.00000 338 8.5693 0.00000 339 8.6138 0.00000 340 8.6214 0.00000 341 8.6476 0.00000 342 8.6596 0.00000 343 8.6941 0.00000 344 8.7874 0.00000 345 8.7940 0.00000 346 8.8079 0.00000 347 8.8258 0.00000 348 8.8672 0.00000 349 8.8867 0.00000 350 8.9467 0.00000 351 8.9807 0.00000 352 8.9811 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2705 2.00000 2 -28.2705 2.00000 3 -27.9252 2.00000 4 -27.9252 2.00000 5 -27.8278 2.00000 6 -27.8278 2.00000 7 -27.8218 2.00000 8 -27.8217 2.00000 9 -23.5730 2.00000 10 -23.5642 2.00000 11 -23.5085 2.00000 12 -23.5055 2.00000 13 -23.2925 2.00000 14 -23.2868 2.00000 15 -23.2313 2.00000 16 -23.2268 2.00000 17 -20.0954 2.00000 18 -20.0657 2.00000 19 -20.0358 2.00000 20 -19.9866 2.00000 21 -19.9515 2.00000 22 -19.9364 2.00000 23 -19.9251 2.00000 24 -19.9231 2.00000 25 -19.8494 2.00000 26 -19.8358 2.00000 27 -19.8346 2.00000 28 -19.8283 2.00000 29 -19.7375 2.00000 30 -19.7347 2.00000 31 -19.7141 2.00000 32 -19.7113 2.00000 33 -19.6935 2.00000 34 -19.6837 2.00000 35 -19.6810 2.00000 36 -19.6605 2.00000 37 -19.4327 2.00000 38 -19.4024 2.00000 39 -19.3872 2.00000 40 -19.3813 2.00000 41 -19.3403 2.00000 42 -19.3389 2.00000 43 -19.3216 2.00000 44 -19.3175 2.00000 45 -19.2969 2.00000 46 -19.2916 2.00000 47 -19.2485 2.00000 48 -19.2371 2.00000 49 -19.2227 2.00000 50 -19.1802 2.00000 51 -19.1331 2.00000 52 -19.1197 2.00000 53 -19.1132 2.00000 54 -19.0995 2.00000 55 -19.0525 2.00000 56 -19.0521 2.00000 57 -19.0467 2.00000 58 -19.0308 2.00000 59 -18.9945 2.00000 60 -18.9729 2.00000 61 -18.9365 2.00000 62 -18.9117 2.00000 63 -13.5486 2.00000 64 -13.5481 2.00000 65 -13.0105 2.00000 66 -13.0051 2.00000 67 -12.9464 2.00000 68 -12.9453 2.00000 69 -12.8738 2.00000 70 -12.8690 2.00000 71 -11.7730 2.00000 72 -11.7724 2.00000 73 -11.7696 2.00000 74 -11.7681 2.00000 75 -11.7460 2.00000 76 -11.7454 2.00000 77 -11.4575 2.00000 78 -11.4542 2.00000 79 -11.4287 2.00000 80 -11.4247 2.00000 81 -11.4187 2.00000 82 -11.4177 2.00000 83 -11.4007 2.00000 84 -11.3951 2.00000 85 -11.3704 2.00000 86 -11.3665 2.00000 87 -11.3418 2.00000 88 -11.3376 2.00000 89 -11.3141 2.00000 90 -11.3120 2.00000 91 -11.3120 2.00000 92 -11.3106 2.00000 93 -11.3000 2.00000 94 -11.2980 2.00000 95 -9.5797 2.00000 96 -9.3940 2.00000 97 -9.3751 2.00000 98 -9.3165 2.00000 99 -9.2031 2.00000 100 -9.1156 2.00000 101 -9.0940 2.00000 102 -8.9351 2.00000 103 -8.0805 2.00000 104 -8.0668 2.00000 105 -7.9931 2.00000 106 -7.8905 2.00000 107 -7.8799 2.00000 108 -7.8519 2.00000 109 -7.7806 2.00000 110 -7.7512 2.00000 111 -7.7382 2.00000 112 -7.6992 2.00000 113 -7.6599 2.00000 114 -7.6571 2.00000 115 -7.6396 2.00000 116 -7.6001 2.00000 117 -7.5533 2.00000 118 -7.5413 2.00000 119 -7.4898 2.00000 120 -7.4748 2.00000 121 -7.4553 2.00000 122 -7.3417 2.00000 123 -7.3407 2.00000 124 -7.2642 2.00000 125 -7.2268 2.00000 126 -7.1336 2.00000 127 -7.0528 2.00000 128 -7.0425 2.00000 129 -6.8964 2.00000 130 -6.8952 2.00000 131 -6.8492 2.00000 132 -6.8063 2.00000 133 -6.7306 2.00000 134 -6.7292 2.00000 135 -6.7010 2.00000 136 -6.6718 2.00000 137 -6.5532 2.00000 138 -6.5243 2.00000 139 -6.5103 2.00000 140 -6.4627 2.00000 141 -6.4506 2.00000 142 -6.3383 2.00000 143 -6.3297 2.00000 144 -6.2978 2.00000 145 -6.1192 2.00000 146 -6.1095 2.00000 147 -5.9202 2.00000 148 -5.8831 2.00000 149 -5.5379 2.00000 150 -5.4682 2.00000 151 -5.3407 2.00000 152 -5.3208 2.00000 153 -5.1542 2.00000 154 -5.0863 2.00000 155 -5.0402 2.00000 156 -5.0153 2.00000 157 -4.9838 2.00000 158 -4.8389 2.00000 159 -4.7314 2.00000 160 -4.6949 2.00000 161 -4.6886 2.00000 162 -4.6427 2.00000 163 -4.6258 2.00000 164 -4.5367 2.00000 165 -4.4896 2.00000 166 -4.4545 2.00000 167 -4.4200 2.00000 168 -4.3924 2.00000 169 -3.9441 2.00000 170 -3.9337 2.00000 171 -3.8861 2.00000 172 -3.7796 2.00000 173 -3.7573 2.00000 174 -3.7383 2.00000 175 -3.6439 2.00000 176 -3.6239 2.00000 177 -3.5589 2.00000 178 -3.4949 2.00000 179 -3.4919 2.00000 180 -3.4801 2.00000 181 -3.4755 2.00000 182 -3.4026 2.00000 183 -3.3800 2.00000 184 -3.3720 2.00000 185 -3.3443 2.00000 186 -3.3365 2.00000 187 -3.3033 2.00000 188 -3.2903 2.00000 189 -3.2899 2.00000 190 -3.2411 2.00000 191 -3.2306 2.00000 192 -3.2116 2.00000 193 -3.1725 2.00000 194 -3.1203 2.00000 195 -3.1091 2.00000 196 -3.0659 2.00000 197 -3.0434 2.00000 198 -3.0338 2.00000 199 -2.9779 2.00000 200 -2.9509 2.00000 201 -2.9036 2.00000 202 -2.8255 2.00000 203 -2.8178 2.00000 204 -2.8073 2.00000 205 -2.7895 2.00000 206 -2.7833 2.00000 207 -2.7201 2.00000 208 -2.7039 2.00000 209 -2.5705 2.00000 210 -2.5543 2.00000 211 -2.4614 2.00000 212 -2.4212 2.00000 213 -2.4188 2.00000 214 -2.3861 2.00000 215 -2.3689 2.00000 216 -2.3417 2.00000 217 -2.3170 2.00000 218 -2.1850 2.00000 219 -2.1795 2.00000 220 -2.1511 2.00000 221 -2.1205 2.00000 222 -2.0999 2.00000 223 -2.0564 2.00000 224 -1.9794 2.00000 225 -1.9608 2.00000 226 -1.9598 2.00000 227 -1.9568 2.00000 228 -1.9479 2.00000 229 -1.6951 2.00000 230 -1.6883 2.00000 231 -1.6804 2.00000 232 -1.6782 2.00000 233 -1.6720 2.00000 234 -1.6417 2.00000 235 -1.5855 2.00000 236 -1.5774 2.00000 237 -1.4934 2.00000 238 -1.4544 2.00000 239 -1.4446 2.00000 240 -1.3698 2.00000 241 -1.3550 2.00000 242 -1.3370 2.00000 243 -1.3268 2.00000 244 -1.3111 2.00000 245 -1.3096 2.00000 246 -1.2763 2.00000 247 -1.2412 2.00000 248 -1.2306 2.00000 249 -1.2306 2.00000 250 -1.1833 2.00000 251 -1.1634 2.00000 252 -1.1415 2.00000 253 -1.1375 2.00000 254 -1.1157 2.00000 255 -1.1115 2.00000 256 -1.0935 2.00000 257 -1.0883 2.00000 258 -1.0863 2.00000 259 -1.0778 2.00000 260 -1.0472 2.00000 261 -1.0348 2.00000 262 -1.0259 2.00000 263 -1.0129 2.00000 264 -1.0069 2.00000 265 -0.9940 2.00000 266 -0.9848 2.00000 267 -0.9473 2.00000 268 -0.9316 2.00000 269 -0.9264 2.00000 270 -0.8952 2.00000 271 -0.8868 2.00000 272 -0.8436 2.00000 273 -0.8379 2.00000 274 -0.8288 2.00000 275 -0.7671 2.00000 276 -0.7304 2.00000 277 -0.7279 2.00000 278 -0.7158 2.00000 279 -0.5336 2.00000 280 -0.5117 2.00000 281 4.9974 0.00000 282 5.2057 0.00000 283 5.9568 0.00000 284 5.9902 0.00000 285 6.0722 0.00000 286 6.2047 0.00000 287 6.3647 0.00000 288 6.5386 0.00000 289 6.5412 0.00000 290 6.5976 0.00000 291 6.8015 0.00000 292 6.8057 0.00000 293 6.8383 0.00000 294 6.9454 0.00000 295 7.0642 0.00000 296 7.0906 0.00000 297 7.1467 0.00000 298 7.1493 0.00000 299 7.1806 0.00000 300 7.3262 0.00000 301 7.3720 0.00000 302 7.4128 0.00000 303 7.4863 0.00000 304 7.5308 0.00000 305 7.5760 0.00000 306 7.5777 0.00000 307 7.6319 0.00000 308 7.6740 0.00000 309 7.7178 0.00000 310 7.7941 0.00000 311 7.8162 0.00000 312 7.8165 0.00000 313 7.8342 0.00000 314 7.8551 0.00000 315 7.8719 0.00000 316 7.9251 0.00000 317 7.9897 0.00000 318 8.0313 0.00000 319 8.0348 0.00000 320 8.0703 0.00000 321 8.1225 0.00000 322 8.1301 0.00000 323 8.1817 0.00000 324 8.1931 0.00000 325 8.2662 0.00000 326 8.2707 0.00000 327 8.3114 0.00000 328 8.3432 0.00000 329 8.3540 0.00000 330 8.3719 0.00000 331 8.3748 0.00000 332 8.4792 0.00000 333 8.5232 0.00000 334 8.5404 0.00000 335 8.5539 0.00000 336 8.5852 0.00000 337 8.5852 0.00000 338 8.6470 0.00000 339 8.6483 0.00000 340 8.6629 0.00000 341 8.6760 0.00000 342 8.7238 0.00000 343 8.7246 0.00000 344 8.7381 0.00000 345 8.8390 0.00000 346 8.8410 0.00000 347 8.8601 0.00000 348 8.8611 0.00000 349 8.9073 0.00000 350 8.9316 0.00000 351 8.9786 0.00000 352 8.9974 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2705 2.00000 2 -28.2705 2.00000 3 -27.9252 2.00000 4 -27.9252 2.00000 5 -27.8278 2.00000 6 -27.8278 2.00000 7 -27.8218 2.00000 8 -27.8218 2.00000 9 -23.5723 2.00000 10 -23.5649 2.00000 11 -23.5093 2.00000 12 -23.5047 2.00000 13 -23.2929 2.00000 14 -23.2864 2.00000 15 -23.2308 2.00000 16 -23.2272 2.00000 17 -20.0951 2.00000 18 -20.0657 2.00000 19 -20.0364 2.00000 20 -19.9868 2.00000 21 -19.9483 2.00000 22 -19.9349 2.00000 23 -19.9272 2.00000 24 -19.9257 2.00000 25 -19.8435 2.00000 26 -19.8394 2.00000 27 -19.8340 2.00000 28 -19.8316 2.00000 29 -19.7364 2.00000 30 -19.7363 2.00000 31 -19.7144 2.00000 32 -19.7109 2.00000 33 -19.6904 2.00000 34 -19.6853 2.00000 35 -19.6826 2.00000 36 -19.6593 2.00000 37 -19.4307 2.00000 38 -19.4024 2.00000 39 -19.3898 2.00000 40 -19.3818 2.00000 41 -19.3444 2.00000 42 -19.3346 2.00000 43 -19.3199 2.00000 44 -19.3196 2.00000 45 -19.2966 2.00000 46 -19.2910 2.00000 47 -19.2543 2.00000 48 -19.2329 2.00000 49 -19.2149 2.00000 50 -19.1862 2.00000 51 -19.1335 2.00000 52 -19.1192 2.00000 53 -19.1138 2.00000 54 -19.0989 2.00000 55 -19.0535 2.00000 56 -19.0513 2.00000 57 -19.0472 2.00000 58 -19.0301 2.00000 59 -18.9945 2.00000 60 -18.9728 2.00000 61 -18.9364 2.00000 62 -18.9119 2.00000 63 -13.5484 2.00000 64 -13.5482 2.00000 65 -13.0080 2.00000 66 -13.0077 2.00000 67 -12.9460 2.00000 68 -12.9456 2.00000 69 -12.8713 2.00000 70 -12.8712 2.00000 71 -11.7730 2.00000 72 -11.7726 2.00000 73 -11.7691 2.00000 74 -11.7686 2.00000 75 -11.7457 2.00000 76 -11.7456 2.00000 77 -11.4560 2.00000 78 -11.4560 2.00000 79 -11.4280 2.00000 80 -11.4276 2.00000 81 -11.4168 2.00000 82 -11.4165 2.00000 83 -11.3986 2.00000 84 -11.3985 2.00000 85 -11.3683 2.00000 86 -11.3683 2.00000 87 -11.3397 2.00000 88 -11.3396 2.00000 89 -11.3133 2.00000 90 -11.3130 2.00000 91 -11.3115 2.00000 92 -11.3113 2.00000 93 -11.2990 2.00000 94 -11.2989 2.00000 95 -9.5797 2.00000 96 -9.3933 2.00000 97 -9.3742 2.00000 98 -9.3096 2.00000 99 -9.2048 2.00000 100 -9.1240 2.00000 101 -9.0968 2.00000 102 -8.9301 2.00000 103 -8.0807 2.00000 104 -8.0649 2.00000 105 -7.9958 2.00000 106 -7.8963 2.00000 107 -7.8820 2.00000 108 -7.8199 2.00000 109 -7.7849 2.00000 110 -7.7663 2.00000 111 -7.7499 2.00000 112 -7.7318 2.00000 113 -7.6698 2.00000 114 -7.6267 2.00000 115 -7.6110 2.00000 116 -7.5855 2.00000 117 -7.5678 2.00000 118 -7.5402 2.00000 119 -7.4955 2.00000 120 -7.4729 2.00000 121 -7.4428 2.00000 122 -7.3518 2.00000 123 -7.3431 2.00000 124 -7.2666 2.00000 125 -7.2353 2.00000 126 -7.1265 2.00000 127 -7.0558 2.00000 128 -7.0389 2.00000 129 -6.9109 2.00000 130 -6.8825 2.00000 131 -6.8468 2.00000 132 -6.8128 2.00000 133 -6.7350 2.00000 134 -6.7135 2.00000 135 -6.7024 2.00000 136 -6.7001 2.00000 137 -6.5408 2.00000 138 -6.5156 2.00000 139 -6.4868 2.00000 140 -6.4832 2.00000 141 -6.4477 2.00000 142 -6.3385 2.00000 143 -6.3189 2.00000 144 -6.3151 2.00000 145 -6.1204 2.00000 146 -6.1070 2.00000 147 -5.9110 2.00000 148 -5.8930 2.00000 149 -5.5140 2.00000 150 -5.4788 2.00000 151 -5.3453 2.00000 152 -5.3383 2.00000 153 -5.1209 2.00000 154 -5.1158 2.00000 155 -5.0551 2.00000 156 -5.0169 2.00000 157 -4.9137 2.00000 158 -4.9005 2.00000 159 -4.7035 2.00000 160 -4.6937 2.00000 161 -4.6802 2.00000 162 -4.6589 2.00000 163 -4.5915 2.00000 164 -4.5848 2.00000 165 -4.4895 2.00000 166 -4.4597 2.00000 167 -4.4243 2.00000 168 -4.3887 2.00000 169 -3.9479 2.00000 170 -3.9427 2.00000 171 -3.8733 2.00000 172 -3.7620 2.00000 173 -3.7595 2.00000 174 -3.7450 2.00000 175 -3.6505 2.00000 176 -3.6134 2.00000 177 -3.5452 2.00000 178 -3.5090 2.00000 179 -3.4950 2.00000 180 -3.4923 2.00000 181 -3.4819 2.00000 182 -3.3906 2.00000 183 -3.3800 2.00000 184 -3.3788 2.00000 185 -3.3506 2.00000 186 -3.3212 2.00000 187 -3.3187 2.00000 188 -3.2883 2.00000 189 -3.2649 2.00000 190 -3.2426 2.00000 191 -3.2277 2.00000 192 -3.2056 2.00000 193 -3.1813 2.00000 194 -3.0996 2.00000 195 -3.0996 2.00000 196 -3.0883 2.00000 197 -3.0309 2.00000 198 -3.0198 2.00000 199 -2.9599 2.00000 200 -2.9545 2.00000 201 -2.8998 2.00000 202 -2.8901 2.00000 203 -2.8253 2.00000 204 -2.8060 2.00000 205 -2.7872 2.00000 206 -2.7626 2.00000 207 -2.7258 2.00000 208 -2.7143 2.00000 209 -2.5642 2.00000 210 -2.5357 2.00000 211 -2.4556 2.00000 212 -2.4345 2.00000 213 -2.3980 2.00000 214 -2.3920 2.00000 215 -2.3753 2.00000 216 -2.3350 2.00000 217 -2.3223 2.00000 218 -2.2035 2.00000 219 -2.1949 2.00000 220 -2.1278 2.00000 221 -2.1143 2.00000 222 -2.1009 2.00000 223 -2.0631 2.00000 224 -1.9786 2.00000 225 -1.9748 2.00000 226 -1.9674 2.00000 227 -1.9631 2.00000 228 -1.9402 2.00000 229 -1.7013 2.00000 230 -1.6843 2.00000 231 -1.6794 2.00000 232 -1.6737 2.00000 233 -1.6584 2.00000 234 -1.6406 2.00000 235 -1.5916 2.00000 236 -1.5647 2.00000 237 -1.5034 2.00000 238 -1.4506 2.00000 239 -1.4460 2.00000 240 -1.3736 2.00000 241 -1.3568 2.00000 242 -1.3356 2.00000 243 -1.3255 2.00000 244 -1.3135 2.00000 245 -1.3044 2.00000 246 -1.2776 2.00000 247 -1.2699 2.00000 248 -1.2302 2.00000 249 -1.1993 2.00000 250 -1.1777 2.00000 251 -1.1737 2.00000 252 -1.1623 2.00000 253 -1.1448 2.00000 254 -1.1373 2.00000 255 -1.1264 2.00000 256 -1.0902 2.00000 257 -1.0857 2.00000 258 -1.0576 2.00000 259 -1.0474 2.00000 260 -1.0441 2.00000 261 -1.0184 2.00000 262 -1.0041 2.00000 263 -0.9963 2.00000 264 -0.9939 2.00000 265 -0.9926 2.00000 266 -0.9836 2.00000 267 -0.9809 2.00000 268 -0.9559 2.00000 269 -0.9126 2.00000 270 -0.9031 2.00000 271 -0.8793 2.00000 272 -0.8739 2.00000 273 -0.8321 2.00000 274 -0.8315 2.00000 275 -0.7959 2.00000 276 -0.7346 2.00000 277 -0.7212 2.00000 278 -0.6813 2.00000 279 -0.5349 2.00000 280 -0.5258 2.00000 281 5.1733 0.00000 282 5.4615 0.00000 283 5.5272 0.00000 284 5.6109 0.00000 285 6.1349 0.00000 286 6.1888 0.00000 287 6.3732 0.00000 288 6.5309 0.00000 289 6.5433 0.00000 290 6.6536 0.00000 291 6.8400 0.00000 292 6.8527 0.00000 293 6.9722 0.00000 294 7.0851 0.00000 295 7.1044 0.00000 296 7.1147 0.00000 297 7.1467 0.00000 298 7.2428 0.00000 299 7.2732 0.00000 300 7.2948 0.00000 301 7.3849 0.00000 302 7.4084 0.00000 303 7.4225 0.00000 304 7.5633 0.00000 305 7.5848 0.00000 306 7.5891 0.00000 307 7.6596 0.00000 308 7.6614 0.00000 309 7.6712 0.00000 310 7.7084 0.00000 311 7.7682 0.00000 312 7.8186 0.00000 313 7.8288 0.00000 314 7.8547 0.00000 315 7.9050 0.00000 316 7.9418 0.00000 317 7.9535 0.00000 318 7.9646 0.00000 319 8.0258 0.00000 320 8.0544 0.00000 321 8.0965 0.00000 322 8.1605 0.00000 323 8.1944 0.00000 324 8.1995 0.00000 325 8.2256 0.00000 326 8.2655 0.00000 327 8.2752 0.00000 328 8.2974 0.00000 329 8.3464 0.00000 330 8.3656 0.00000 331 8.3975 0.00000 332 8.4094 0.00000 333 8.4170 0.00000 334 8.5050 0.00000 335 8.5323 0.00000 336 8.5620 0.00000 337 8.5926 0.00000 338 8.6100 0.00000 339 8.6226 0.00000 340 8.6863 0.00000 341 8.7014 0.00000 342 8.7446 0.00000 343 8.7884 0.00000 344 8.8287 0.00000 345 8.8387 0.00000 346 8.8610 0.00000 347 8.8939 0.00000 348 8.9153 0.00000 349 8.9392 0.00000 350 8.9731 0.00000 351 8.9805 0.00000 352 9.0193 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2705 2.00000 2 -28.2705 2.00000 3 -27.9252 2.00000 4 -27.9252 2.00000 5 -27.8278 2.00000 6 -27.8278 2.00000 7 -27.8218 2.00000 8 -27.8217 2.00000 9 -23.5715 2.00000 10 -23.5657 2.00000 11 -23.5101 2.00000 12 -23.5039 2.00000 13 -23.2933 2.00000 14 -23.2860 2.00000 15 -23.2304 2.00000 16 -23.2276 2.00000 17 -20.0952 2.00000 18 -20.0659 2.00000 19 -20.0363 2.00000 20 -19.9849 2.00000 21 -19.9449 2.00000 22 -19.9361 2.00000 23 -19.9324 2.00000 24 -19.9253 2.00000 25 -19.8412 2.00000 26 -19.8382 2.00000 27 -19.8343 2.00000 28 -19.8338 2.00000 29 -19.7379 2.00000 30 -19.7352 2.00000 31 -19.7161 2.00000 32 -19.7086 2.00000 33 -19.6885 2.00000 34 -19.6879 2.00000 35 -19.6834 2.00000 36 -19.6581 2.00000 37 -19.4286 2.00000 38 -19.4026 2.00000 39 -19.3917 2.00000 40 -19.3822 2.00000 41 -19.3491 2.00000 42 -19.3302 2.00000 43 -19.3218 2.00000 44 -19.3179 2.00000 45 -19.2964 2.00000 46 -19.2906 2.00000 47 -19.2597 2.00000 48 -19.2249 2.00000 49 -19.2122 2.00000 50 -19.1896 2.00000 51 -19.1345 2.00000 52 -19.1195 2.00000 53 -19.1143 2.00000 54 -19.0984 2.00000 55 -19.0545 2.00000 56 -19.0502 2.00000 57 -19.0478 2.00000 58 -19.0294 2.00000 59 -18.9945 2.00000 60 -18.9727 2.00000 61 -18.9363 2.00000 62 -18.9121 2.00000 63 -13.5488 2.00000 64 -13.5479 2.00000 65 -13.0102 2.00000 66 -13.0054 2.00000 67 -12.9468 2.00000 68 -12.9447 2.00000 69 -12.8738 2.00000 70 -12.8688 2.00000 71 -11.7729 2.00000 72 -11.7727 2.00000 73 -11.7702 2.00000 74 -11.7675 2.00000 75 -11.7458 2.00000 76 -11.7455 2.00000 77 -11.4575 2.00000 78 -11.4543 2.00000 79 -11.4283 2.00000 80 -11.4254 2.00000 81 -11.4193 2.00000 82 -11.4173 2.00000 83 -11.4014 2.00000 84 -11.3945 2.00000 85 -11.3701 2.00000 86 -11.3673 2.00000 87 -11.3421 2.00000 88 -11.3372 2.00000 89 -11.3143 2.00000 90 -11.3126 2.00000 91 -11.3116 2.00000 92 -11.3103 2.00000 93 -11.3000 2.00000 94 -11.2979 2.00000 95 -9.5794 2.00000 96 -9.3926 2.00000 97 -9.3735 2.00000 98 -9.3016 2.00000 99 -9.2088 2.00000 100 -9.1277 2.00000 101 -9.1031 2.00000 102 -8.9253 2.00000 103 -8.0817 2.00000 104 -8.0637 2.00000 105 -7.9986 2.00000 106 -7.9043 2.00000 107 -7.8701 2.00000 108 -7.8058 2.00000 109 -7.7989 2.00000 110 -7.7877 2.00000 111 -7.7462 2.00000 112 -7.6974 2.00000 113 -7.6735 2.00000 114 -7.6547 2.00000 115 -7.6183 2.00000 116 -7.5903 2.00000 117 -7.5344 2.00000 118 -7.5240 2.00000 119 -7.4993 2.00000 120 -7.4731 2.00000 121 -7.4463 2.00000 122 -7.3735 2.00000 123 -7.3396 2.00000 124 -7.2809 2.00000 125 -7.2241 2.00000 126 -7.1190 2.00000 127 -7.0537 2.00000 128 -7.0273 2.00000 129 -6.9106 2.00000 130 -6.9051 2.00000 131 -6.8414 2.00000 132 -6.7791 2.00000 133 -6.7703 2.00000 134 -6.7629 2.00000 135 -6.6987 2.00000 136 -6.6658 2.00000 137 -6.5202 2.00000 138 -6.5116 2.00000 139 -6.4922 2.00000 140 -6.4846 2.00000 141 -6.4468 2.00000 142 -6.3395 2.00000 143 -6.3377 2.00000 144 -6.2986 2.00000 145 -6.1332 2.00000 146 -6.0912 2.00000 147 -5.9045 2.00000 148 -5.9045 2.00000 149 -5.5305 2.00000 150 -5.4223 2.00000 151 -5.3813 2.00000 152 -5.3354 2.00000 153 -5.1374 2.00000 154 -5.1055 2.00000 155 -5.0588 2.00000 156 -5.0101 2.00000 157 -4.9742 2.00000 158 -4.8349 2.00000 159 -4.7020 2.00000 160 -4.6889 2.00000 161 -4.6786 2.00000 162 -4.6661 2.00000 163 -4.6253 2.00000 164 -4.5681 2.00000 165 -4.4829 2.00000 166 -4.4673 2.00000 167 -4.4216 2.00000 168 -4.3939 2.00000 169 -3.9486 2.00000 170 -3.9350 2.00000 171 -3.8894 2.00000 172 -3.7814 2.00000 173 -3.7530 2.00000 174 -3.7174 2.00000 175 -3.6370 2.00000 176 -3.5997 2.00000 177 -3.5317 2.00000 178 -3.5273 2.00000 179 -3.5109 2.00000 180 -3.5023 2.00000 181 -3.4560 2.00000 182 -3.4243 2.00000 183 -3.3956 2.00000 184 -3.3595 2.00000 185 -3.3178 2.00000 186 -3.3160 2.00000 187 -3.3135 2.00000 188 -3.2810 2.00000 189 -3.2677 2.00000 190 -3.2449 2.00000 191 -3.2414 2.00000 192 -3.2008 2.00000 193 -3.1823 2.00000 194 -3.1170 2.00000 195 -3.1162 2.00000 196 -3.0980 2.00000 197 -3.0294 2.00000 198 -2.9979 2.00000 199 -2.9741 2.00000 200 -2.9407 2.00000 201 -2.8882 2.00000 202 -2.8842 2.00000 203 -2.8387 2.00000 204 -2.8125 2.00000 205 -2.7851 2.00000 206 -2.7420 2.00000 207 -2.7221 2.00000 208 -2.7089 2.00000 209 -2.5994 2.00000 210 -2.5176 2.00000 211 -2.4556 2.00000 212 -2.4285 2.00000 213 -2.4133 2.00000 214 -2.3848 2.00000 215 -2.3528 2.00000 216 -2.3525 2.00000 217 -2.3231 2.00000 218 -2.2039 2.00000 219 -2.1761 2.00000 220 -2.1397 2.00000 221 -2.1194 2.00000 222 -2.1139 2.00000 223 -2.0653 2.00000 224 -2.0012 2.00000 225 -1.9663 2.00000 226 -1.9601 2.00000 227 -1.9562 2.00000 228 -1.9552 2.00000 229 -1.6982 2.00000 230 -1.6882 2.00000 231 -1.6773 2.00000 232 -1.6711 2.00000 233 -1.6463 2.00000 234 -1.6404 2.00000 235 -1.5828 2.00000 236 -1.5652 2.00000 237 -1.4908 2.00000 238 -1.4556 2.00000 239 -1.4423 2.00000 240 -1.4059 2.00000 241 -1.3603 2.00000 242 -1.3414 2.00000 243 -1.3381 2.00000 244 -1.3305 2.00000 245 -1.3091 2.00000 246 -1.3008 2.00000 247 -1.2383 2.00000 248 -1.2338 2.00000 249 -1.1857 2.00000 250 -1.1754 2.00000 251 -1.1660 2.00000 252 -1.1590 2.00000 253 -1.1300 2.00000 254 -1.1135 2.00000 255 -1.0996 2.00000 256 -1.0800 2.00000 257 -1.0792 2.00000 258 -1.0763 2.00000 259 -1.0683 2.00000 260 -1.0510 2.00000 261 -1.0380 2.00000 262 -1.0249 2.00000 263 -1.0121 2.00000 264 -0.9923 2.00000 265 -0.9857 2.00000 266 -0.9698 2.00000 267 -0.9524 2.00000 268 -0.9398 2.00000 269 -0.9161 2.00000 270 -0.9051 2.00000 271 -0.8833 2.00000 272 -0.8776 2.00000 273 -0.8322 2.00000 274 -0.8320 2.00000 275 -0.8102 2.00000 276 -0.7442 2.00000 277 -0.7146 2.00000 278 -0.6867 2.00000 279 -0.5263 2.00000 280 -0.5249 2.00000 281 5.2666 0.00000 282 5.4687 0.00000 283 5.6889 0.00000 284 5.7245 0.00000 285 5.8075 0.00000 286 5.9268 0.00000 287 6.1427 0.00000 288 6.4302 0.00000 289 6.7445 0.00000 290 6.7701 0.00000 291 6.8973 0.00000 292 7.0038 0.00000 293 7.0262 0.00000 294 7.1021 0.00000 295 7.1205 0.00000 296 7.1344 0.00000 297 7.1710 0.00000 298 7.2154 0.00000 299 7.2543 0.00000 300 7.3509 0.00000 301 7.3829 0.00000 302 7.4841 0.00000 303 7.5253 0.00000 304 7.5333 0.00000 305 7.5540 0.00000 306 7.6134 0.00000 307 7.6471 0.00000 308 7.6744 0.00000 309 7.6749 0.00000 310 7.7678 0.00000 311 7.7868 0.00000 312 7.7979 0.00000 313 7.8000 0.00000 314 7.8744 0.00000 315 7.8832 0.00000 316 7.9144 0.00000 317 7.9658 0.00000 318 7.9932 0.00000 319 8.0063 0.00000 320 8.0284 0.00000 321 8.0522 0.00000 322 8.1011 0.00000 323 8.1225 0.00000 324 8.1654 0.00000 325 8.2123 0.00000 326 8.2190 0.00000 327 8.2396 0.00000 328 8.3000 0.00000 329 8.3375 0.00000 330 8.3720 0.00000 331 8.3942 0.00000 332 8.4266 0.00000 333 8.4629 0.00000 334 8.5061 0.00000 335 8.5262 0.00000 336 8.5519 0.00000 337 8.5902 0.00000 338 8.5970 0.00000 339 8.6361 0.00000 340 8.6502 0.00000 341 8.6905 0.00000 342 8.6974 0.00000 343 8.7212 0.00000 344 8.8196 0.00000 345 8.8204 0.00000 346 8.9157 0.00000 347 8.9273 0.00000 348 8.9419 0.00000 349 8.9888 0.00000 350 8.9916 0.00000 351 9.0326 0.00000 352 9.0373 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.117 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.553 -0.000 -0.000 -0.000 -0.001 -0.000 -16.804 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.803 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.023 0.000 0.011 0.023 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.064 0.013 0.000 -0.057 -0.001 0.000 0.000 -0.000 -0.002 0.001 0.000 0.000 3.199 0.000 0.000 -1.197 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.010 0.064 0.000 3.046 -0.039 0.000 -1.073 0.040 0.000 0.000 0.028 -0.013 -0.005 -0.023 0.013 0.000 -0.039 3.199 0.000 0.040 -1.208 0.000 0.000 -0.017 -0.011 -0.008 0.000 0.000 -1.197 0.000 0.000 1.206 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.011 -0.057 0.000 -1.073 0.040 0.000 1.111 -0.041 0.000 0.000 -0.023 0.013 0.004 0.023 -0.001 0.000 0.040 -1.208 0.000 -0.041 1.228 0.000 0.000 0.013 0.009 0.009 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.028 -0.017 0.000 -0.023 0.013 0.000 0.000 0.006 0.001 -0.002 -0.000 -0.002 0.000 -0.013 -0.011 0.000 0.013 0.009 0.000 0.000 0.001 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.008 0.000 0.004 0.009 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2907835 Edisp (eV): -12.29705 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.84604 1126.84604 1126.84604 Ewald -5159.26849 -8220.27098 -7113.49213 0.00001 -0.00013 388.03216 Hartree 6044.69827 3993.63164 4422.79346 0.00000 0.00000 273.14292 E(xc) -2508.52309 -2513.35900 -2509.45819 0.00003 0.00000 1.11896 Local -9140.49812 -4251.06832 -5561.72793 0.00025 0.00002 -645.18110 n-local -683.56913 -693.22931 -682.69817 0.00280 -0.00281 -2.37549 augment 156.91387 170.79364 155.38945 -0.00044 -0.00001 -0.27632 Kinetic 10177.87230 10401.38112 10176.20791 0.06564 -0.00039 -14.75104 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98750 -14.98489 -13.73964 0.00000 -0.00000 0.46083 ------------------------------------------------------------------------------------- Total 0.48415 -0.26005 0.12079 0.00000 0.00000 0.17092 in kB 0.50621 -0.27190 0.12630 0.00000 0.00000 0.17871 external pressure = 0.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.36 direct lattice vectors reciprocal lattice vectors 19.923273633 0.000000000 -0.247564567 0.050253638 -0.062348605 0.004915843 9.961636817 8.019425636 -0.123782283 0.000000000 0.124697210 0.000000000 -0.939323764 0.000000000 9.602510895 0.001295601 0.000000000 0.104266165 length of vectors 19.924811680 12.789085880 9.648344139 0.080230557 0.124697210 0.104274215 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.163E-05 0.547E+02 0.125E+03 -.101E-04 -.550E+02 0.524E+00 -.136E-19 0.311E+00 -.196E-02 0.137E-06 0.366E-02 0.126E+03 -.163E-05 -.547E+02 -.125E+03 0.101E-04 0.550E+02 -.524E+00 0.136E-19 -.311E+00 0.196E-02 -.137E-06 -.366E-02 -.142E+03 -.320E-05 0.646E+02 0.142E+03 0.194E-04 -.648E+02 0.517E+00 0.169E-20 0.122E+00 -.146E-02 -.971E-07 -.461E-02 0.142E+03 0.320E-05 -.646E+02 -.142E+03 -.194E-04 0.648E+02 -.517E+00 -.169E-20 -.122E+00 0.146E-02 0.971E-07 0.461E-02 -.344E+02 -.730E+02 -.647E+02 0.338E+02 0.725E+02 0.651E+02 0.510E+00 0.517E+00 -.369E+00 -.240E-02 -.977E-03 -.162E-02 0.344E+02 -.730E+02 0.647E+02 -.338E+02 0.725E+02 -.651E+02 -.510E+00 0.517E+00 0.369E+00 0.240E-02 -.977E-03 0.162E-02 0.344E+02 0.730E+02 0.647E+02 -.338E+02 -.725E+02 -.651E+02 -.510E+00 -.517E+00 0.369E+00 0.240E-02 0.977E-03 0.162E-02 -.344E+02 0.730E+02 -.647E+02 0.338E+02 -.725E+02 0.651E+02 0.510E+00 -.517E+00 -.369E+00 -.240E-02 0.977E-03 -.162E-02 -.747E-12 -.105E-13 -.223E-11 0.566E-12 -.351E-12 0.498E-12 -.297E-24 0.000E+00 0.103E-24 0.144E-11 -.106E-11 -.669E-12 -.531E-13 0.226E-13 0.307E-13 -.387E-13 0.657E-13 -.348E-12 0.517E-25 0.000E+00 0.000E+00 -.885E-12 -.158E-11 -.112E-12 -.153E-13 -.553E-14 -.292E-15 -.239E-12 0.164E-12 0.247E-13 0.103E-24 0.000E+00 0.620E-24 -.240E-12 -.437E-12 -.378E-12 0.927E-12 0.317E-11 0.228E-11 -.336E-12 -.288E-12 -.293E-12 -.103E-23 0.000E+00 0.827E-24 0.661E-13 -.392E-12 -.105E-12 -.294E+00 0.169E+00 0.908E+00 0.300E+00 0.346E-02 -.121E+01 0.205E-02 -.160E+00 0.293E+00 -.404E-03 -.159E-03 0.622E-03 0.294E+00 0.169E+00 -.908E+00 -.300E+00 0.346E-02 0.121E+01 -.205E-02 -.160E+00 -.293E+00 0.404E-03 -.159E-03 -.622E-03 0.294E+00 -.169E+00 -.908E+00 -.300E+00 -.346E-02 0.121E+01 -.205E-02 0.160E+00 -.293E+00 0.404E-03 0.159E-03 -.622E-03 -.294E+00 -.169E+00 0.908E+00 0.300E+00 -.346E-02 -.121E+01 0.205E-02 0.160E+00 0.293E+00 -.404E-03 0.159E-03 0.622E-03 -.525E+02 0.552E+01 -.698E+01 0.516E+02 -.749E+01 0.744E+01 0.915E+00 0.196E+01 -.457E+00 0.523E-04 -.193E-02 0.206E-02 0.525E+02 0.552E+01 0.698E+01 -.516E+02 -.749E+01 -.744E+01 -.915E+00 0.196E+01 0.457E+00 -.524E-04 -.193E-02 -.206E-02 0.525E+02 -.552E+01 0.698E+01 -.516E+02 0.749E+01 -.744E+01 -.915E+00 -.196E+01 0.457E+00 -.523E-04 0.193E-02 -.206E-02 -.525E+02 -.552E+01 -.698E+01 0.516E+02 0.749E+01 0.744E+01 0.915E+00 -.196E+01 -.457E+00 0.524E-04 0.193E-02 0.206E-02 0.541E+02 -.670E+01 0.109E+02 -.567E+02 0.834E+01 -.110E+02 0.256E+01 -.163E+01 0.707E-01 -.132E-02 0.215E-02 -.560E-03 -.541E+02 -.670E+01 -.109E+02 0.567E+02 0.834E+01 0.110E+02 -.256E+01 -.163E+01 -.707E-01 0.132E-02 0.215E-02 0.560E-03 -.541E+02 0.670E+01 -.109E+02 0.567E+02 -.834E+01 0.110E+02 -.256E+01 0.163E+01 -.707E-01 0.132E-02 -.215E-02 0.560E-03 0.541E+02 0.670E+01 0.109E+02 -.567E+02 -.834E+01 -.110E+02 0.256E+01 0.163E+01 0.707E-01 -.132E-02 -.215E-02 -.560E-03 0.724E+01 -.439E-06 -.540E+02 -.761E+01 0.107E-04 0.542E+02 0.358E+00 0.000E+00 -.239E+00 0.619E-02 -.126E-06 -.264E-02 -.724E+01 0.439E-06 0.540E+02 0.761E+01 -.107E-04 -.542E+02 -.358E+00 0.000E+00 0.239E+00 -.619E-02 0.126E-06 0.264E-02 0.357E+02 -.618E-06 0.709E+02 -.363E+02 0.745E-05 -.713E+02 0.570E+00 0.000E+00 0.452E+00 -.107E-01 -.370E-07 -.120E-01 -.357E+02 0.618E-06 -.709E+02 0.363E+02 -.745E-05 0.713E+02 -.570E+00 0.000E+00 -.452E+00 0.107E-01 0.370E-07 0.120E-01 0.208E+02 -.818E+02 0.321E+02 -.211E+02 0.820E+02 -.326E+02 0.254E+00 -.134E+00 0.404E+00 0.548E-02 -.153E-02 0.258E-02 -.208E+02 -.818E+02 -.321E+02 0.211E+02 0.820E+02 0.326E+02 -.254E+00 -.134E+00 -.404E+00 -.548E-02 -.153E-02 -.258E-02 -.208E+02 0.818E+02 -.321E+02 0.211E+02 -.820E+02 0.326E+02 -.254E+00 0.134E+00 -.404E+00 -.548E-02 0.153E-02 -.258E-02 0.208E+02 0.818E+02 0.321E+02 -.211E+02 -.820E+02 -.326E+02 0.254E+00 0.134E+00 0.404E+00 0.548E-02 0.153E-02 0.258E-02 0.215E+02 -.230E+03 0.102E+03 -.313E+02 0.266E+03 -.122E+03 0.987E+01 -.353E+02 0.203E+02 0.285E-02 0.876E-02 -.281E-02 -.215E+02 -.230E+03 -.102E+03 0.313E+02 0.266E+03 0.122E+03 -.987E+01 -.353E+02 -.203E+02 -.285E-02 0.876E-02 0.281E-02 -.215E+02 0.230E+03 -.102E+03 0.313E+02 -.266E+03 0.122E+03 -.987E+01 0.353E+02 -.203E+02 -.285E-02 -.876E-02 0.281E-02 0.215E+02 0.230E+03 0.102E+03 -.313E+02 -.266E+03 -.122E+03 0.987E+01 0.353E+02 0.203E+02 0.285E-02 -.876E-02 -.281E-02 0.114E+02 0.235E+03 0.111E+03 -.198E+02 -.271E+03 -.134E+03 0.844E+01 0.361E+02 0.223E+02 -.378E-02 -.789E-02 -.149E-03 -.114E+02 0.235E+03 -.111E+03 0.198E+02 -.271E+03 0.134E+03 -.844E+01 0.361E+02 -.223E+02 0.378E-02 -.789E-02 0.149E-03 -.114E+02 -.235E+03 -.111E+03 0.198E+02 0.271E+03 0.134E+03 -.844E+01 -.361E+02 -.223E+02 0.378E-02 0.789E-02 0.149E-03 0.114E+02 -.235E+03 0.111E+03 -.198E+02 0.271E+03 -.134E+03 0.844E+01 -.361E+02 0.223E+02 -.378E-02 0.789E-02 -.149E-03 0.366E+02 0.174E+02 -.234E+03 -.509E+02 -.195E+02 0.274E+03 0.143E+02 0.215E+01 -.409E+02 -.276E-03 -.686E-02 -.174E-02 -.366E+02 0.174E+02 0.234E+03 0.509E+02 -.195E+02 -.274E+03 -.143E+02 0.215E+01 0.409E+02 0.276E-03 -.686E-02 0.174E-02 -.366E+02 -.174E+02 0.234E+03 0.509E+02 0.195E+02 -.274E+03 -.143E+02 -.215E+01 0.409E+02 0.276E-03 0.686E-02 0.174E-02 0.366E+02 -.174E+02 -.234E+03 -.509E+02 0.195E+02 0.274E+03 0.143E+02 -.215E+01 -.409E+02 -.276E-03 0.686E-02 -.174E-02 -.117E+02 -.203E+03 0.979E+02 0.338E+01 0.237E+03 -.114E+03 0.843E+01 -.340E+02 0.163E+02 0.231E-02 0.112E-01 -.366E-02 0.117E+02 -.203E+03 -.979E+02 -.338E+01 0.237E+03 0.114E+03 -.843E+01 -.340E+02 -.163E+02 -.231E-02 0.112E-01 0.366E-02 0.117E+02 0.203E+03 -.979E+02 -.338E+01 -.237E+03 0.114E+03 -.843E+01 0.340E+02 -.163E+02 -.231E-02 -.112E-01 0.366E-02 -.117E+02 0.203E+03 0.979E+02 0.338E+01 -.237E+03 -.114E+03 0.843E+01 0.340E+02 0.163E+02 0.231E-02 -.112E-01 -.366E-02 0.482E+01 0.193E+03 0.103E+03 -.151E+02 -.225E+03 -.119E+03 0.104E+02 0.320E+02 0.158E+02 0.103E-02 0.498E-04 0.549E-03 -.482E+01 0.193E+03 -.103E+03 0.151E+02 -.225E+03 0.119E+03 -.104E+02 0.320E+02 -.158E+02 -.103E-02 0.499E-04 -.549E-03 -.482E+01 -.193E+03 -.103E+03 0.151E+02 0.225E+03 0.119E+03 -.104E+02 -.320E+02 -.158E+02 -.103E-02 -.498E-04 -.549E-03 0.482E+01 -.193E+03 0.103E+03 -.151E+02 0.225E+03 -.119E+03 0.104E+02 -.320E+02 0.158E+02 0.103E-02 -.499E-04 0.549E-03 0.234E+02 -.179E+02 -.224E+03 -.360E+02 0.198E+02 0.263E+03 0.127E+02 -.193E+01 -.390E+02 0.336E-02 0.493E-02 -.935E-02 -.234E+02 -.179E+02 0.224E+03 0.360E+02 0.198E+02 -.263E+03 -.127E+02 -.193E+01 0.390E+02 -.336E-02 0.493E-02 0.935E-02 -.234E+02 0.179E+02 0.224E+03 0.360E+02 -.198E+02 -.263E+03 -.127E+02 0.193E+01 0.390E+02 -.336E-02 -.493E-02 0.935E-02 0.234E+02 0.179E+02 -.224E+03 -.360E+02 -.198E+02 0.263E+03 0.127E+02 0.193E+01 -.390E+02 0.336E-02 -.493E-02 -.935E-02 -.246E+03 -.466E+02 -.144E+02 0.286E+03 0.529E+02 0.186E+02 -.403E+02 -.633E+01 -.424E+01 0.842E-03 0.527E-03 0.652E-02 0.246E+03 -.466E+02 0.144E+02 -.286E+03 0.529E+02 -.186E+02 0.403E+02 -.633E+01 0.424E+01 -.842E-03 0.527E-03 -.652E-02 0.246E+03 0.466E+02 0.144E+02 -.286E+03 -.529E+02 -.186E+02 0.403E+02 0.633E+01 0.424E+01 -.842E-03 -.527E-03 -.652E-02 -.246E+03 0.466E+02 -.144E+02 0.286E+03 -.529E+02 0.186E+02 -.403E+02 0.633E+01 -.424E+01 0.842E-03 -.527E-03 0.652E-02 -.281E+03 0.172E+02 -.123E+01 0.328E+03 -.192E+02 0.226E+01 -.470E+02 0.196E+01 -.107E+01 -.504E-02 0.158E-02 -.200E-02 0.281E+03 0.172E+02 0.123E+01 -.328E+03 -.192E+02 -.226E+01 0.470E+02 0.196E+01 0.107E+01 0.504E-02 0.158E-02 0.200E-02 0.281E+03 -.172E+02 0.123E+01 -.328E+03 0.192E+02 -.226E+01 0.470E+02 -.196E+01 0.107E+01 0.504E-02 -.158E-02 0.200E-02 -.281E+03 -.172E+02 -.123E+01 0.328E+03 0.192E+02 0.226E+01 -.470E+02 -.196E+01 -.107E+01 -.504E-02 -.158E-02 -.200E-02 -.125E+02 0.609E-05 -.124E+03 -.294E+01 0.221E-05 0.921E+02 0.154E+02 0.000E+00 0.317E+02 0.231E-01 0.174E-06 -.945E-02 0.125E+02 -.609E-05 0.124E+03 0.294E+01 -.221E-05 -.921E+02 -.154E+02 0.000E+00 -.317E+02 -.231E-01 -.174E-06 0.945E-02 -.769E+00 0.340E-05 -.110E+03 -.339E+01 -.454E-06 0.766E+02 0.414E+01 -.136E-19 0.330E+02 0.106E-01 0.897E-07 -.161E-02 0.769E+00 -.340E-05 0.110E+03 0.339E+01 0.454E-06 -.766E+02 -.414E+01 0.136E-19 -.330E+02 -.106E-01 -.897E-07 0.161E-02 0.279E+02 0.529E+02 -.226E+01 -.322E+02 -.211E+02 -.787E+01 0.433E+01 -.319E+02 0.102E+02 -.602E-02 -.792E-02 -.114E-01 -.279E+02 0.529E+02 0.226E+01 0.322E+02 -.211E+02 0.787E+01 -.433E+01 -.319E+02 -.102E+02 0.602E-02 -.792E-02 0.114E-01 -.279E+02 -.529E+02 0.226E+01 0.322E+02 0.211E+02 0.787E+01 -.433E+01 0.319E+02 -.102E+02 0.602E-02 0.792E-02 0.114E-01 0.279E+02 -.529E+02 -.226E+01 -.322E+02 0.211E+02 -.787E+01 0.433E+01 0.319E+02 0.102E+02 -.602E-02 0.792E-02 -.114E-01 0.199E+02 -.107E+03 0.155E+03 -.550E+02 0.101E+03 -.174E+03 0.351E+02 0.670E+01 0.182E+02 0.228E-02 0.201E-02 -.274E-02 -.199E+02 -.107E+03 -.155E+03 0.550E+02 0.101E+03 0.174E+03 -.351E+02 0.670E+01 -.182E+02 -.228E-02 0.201E-02 0.274E-02 -.199E+02 0.107E+03 -.155E+03 0.550E+02 -.101E+03 0.174E+03 -.351E+02 -.670E+01 -.182E+02 -.228E-02 -.201E-02 0.274E-02 0.199E+02 0.107E+03 0.155E+03 -.550E+02 -.101E+03 -.174E+03 0.351E+02 -.670E+01 0.182E+02 0.228E-02 -.201E-02 -.274E-02 0.212E+02 0.967E+02 0.125E+03 -.577E+02 -.835E+02 -.130E+03 0.365E+02 -.132E+02 0.458E+01 -.111E-01 -.746E-02 0.722E-02 -.212E+02 0.967E+02 -.125E+03 0.577E+02 -.835E+02 0.130E+03 -.365E+02 -.132E+02 -.458E+01 0.111E-01 -.746E-02 -.722E-02 -.212E+02 -.967E+02 -.125E+03 0.577E+02 0.835E+02 0.130E+03 -.365E+02 0.132E+02 -.458E+01 0.111E-01 0.746E-02 -.722E-02 0.212E+02 -.967E+02 0.125E+03 -.577E+02 0.835E+02 -.130E+03 0.365E+02 0.132E+02 0.458E+01 -.111E-01 0.746E-02 0.722E-02 -.173E+02 0.336E+02 -.281E+02 0.390E+02 -.118E+02 0.412E+02 -.217E+02 -.219E+02 -.131E+02 0.154E-02 0.579E-02 -.248E-02 0.173E+02 0.336E+02 0.281E+02 -.390E+02 -.118E+02 -.412E+02 0.217E+02 -.219E+02 0.131E+02 -.154E-02 0.579E-02 0.248E-02 0.173E+02 -.336E+02 0.281E+02 -.390E+02 0.118E+02 -.412E+02 0.217E+02 0.219E+02 0.131E+02 -.154E-02 -.579E-02 0.248E-02 -.173E+02 -.336E+02 -.281E+02 0.390E+02 0.118E+02 0.412E+02 -.217E+02 0.219E+02 -.131E+02 0.154E-02 -.579E-02 -.248E-02 0.352E+02 0.432E-05 -.538E+02 -.636E+02 -.105E-05 0.309E+02 0.284E+02 -.271E-19 0.228E+02 -.146E-01 -.572E-07 0.133E-02 -.352E+02 -.432E-05 0.538E+02 0.636E+02 0.105E-05 -.309E+02 -.284E+02 0.271E-19 -.228E+02 0.146E-01 0.572E-07 -.133E-02 -.744E+02 0.151E-05 -.338E+02 0.823E+02 0.106E-06 0.350E+02 -.792E+01 0.000E+00 -.112E+01 -.133E-03 -.415E-07 -.793E-03 0.744E+02 -.151E-05 0.338E+02 -.823E+02 -.106E-06 -.350E+02 0.792E+01 0.000E+00 0.112E+01 0.133E-03 0.415E-07 0.793E-03 0.279E+02 0.752E-07 -.957E+02 -.315E+02 0.436E-06 0.103E+03 0.368E+01 -.212E-21 -.763E+01 0.981E-03 -.437E-07 0.144E-02 -.279E+02 -.752E-07 0.957E+02 0.315E+02 -.436E-06 -.103E+03 -.368E+01 0.212E-21 0.763E+01 -.981E-03 0.437E-07 -.144E-02 -.537E+02 0.780E-06 -.392E+02 0.605E+02 0.412E-07 0.422E+02 -.680E+01 0.424E-21 -.287E+01 0.337E-03 -.500E-09 0.309E-04 0.537E+02 -.780E-06 0.392E+02 -.605E+02 -.412E-07 -.422E+02 0.680E+01 -.424E-21 0.287E+01 -.337E-03 0.500E-09 -.309E-04 0.483E+02 -.236E-06 -.896E+02 -.535E+02 0.149E-06 0.963E+02 0.522E+01 0.000E+00 -.664E+01 0.210E-03 0.563E-08 0.135E-03 -.483E+02 0.236E-06 0.896E+02 0.535E+02 -.149E-06 -.963E+02 -.522E+01 0.000E+00 0.664E+01 -.210E-03 -.563E-08 -.135E-03 -.349E+02 0.278E+02 -.495E+02 0.392E+02 -.298E+02 0.548E+02 -.431E+01 0.194E+01 -.523E+01 0.101E-03 -.590E-03 0.292E-04 0.349E+02 0.278E+02 0.495E+02 -.392E+02 -.298E+02 -.548E+02 0.431E+01 0.194E+01 0.523E+01 -.101E-03 -.590E-03 -.292E-04 0.349E+02 -.278E+02 0.495E+02 -.392E+02 0.298E+02 -.548E+02 0.431E+01 -.194E+01 0.523E+01 -.101E-03 0.590E-03 -.292E-04 -.349E+02 -.278E+02 -.495E+02 0.392E+02 0.298E+02 0.548E+02 -.431E+01 -.194E+01 -.523E+01 0.101E-03 0.590E-03 0.292E-04 0.424E+02 0.647E+02 0.194E+02 -.467E+02 -.708E+02 -.213E+02 0.425E+01 0.607E+01 0.191E+01 -.232E-03 0.616E-03 -.808E-03 -.424E+02 0.647E+02 -.194E+02 0.467E+02 -.708E+02 0.213E+02 -.425E+01 0.607E+01 -.191E+01 0.232E-03 0.616E-03 0.808E-03 -.424E+02 -.647E+02 -.194E+02 0.467E+02 0.708E+02 0.213E+02 -.425E+01 -.607E+01 -.191E+01 0.232E-03 -.616E-03 0.808E-03 0.424E+02 -.647E+02 0.194E+02 -.467E+02 0.708E+02 -.213E+02 0.425E+01 -.607E+01 0.191E+01 -.232E-03 -.616E-03 -.808E-03 -.627E+02 -.187E+02 0.469E+02 0.697E+02 0.184E+02 -.506E+02 -.697E+01 0.355E+00 0.360E+01 -.352E-03 -.576E-04 -.840E-04 0.627E+02 -.187E+02 -.469E+02 -.697E+02 0.184E+02 0.506E+02 0.697E+01 0.355E+00 -.360E+01 0.352E-03 -.576E-04 0.840E-04 0.627E+02 0.187E+02 -.469E+02 -.697E+02 -.184E+02 0.506E+02 0.697E+01 -.355E+00 -.360E+01 0.352E-03 0.576E-04 0.840E-04 -.627E+02 0.187E+02 0.469E+02 0.697E+02 -.184E+02 -.506E+02 -.697E+01 -.355E+00 0.360E+01 -.352E-03 0.576E-04 -.840E-04 -.193E+02 -.457E+02 -.241E+02 0.205E+02 0.492E+02 0.309E+02 -.129E+01 -.355E+01 -.689E+01 0.160E-03 0.452E-03 0.313E-03 0.193E+02 -.457E+02 0.241E+02 -.205E+02 0.492E+02 -.309E+02 0.129E+01 -.355E+01 0.689E+01 -.160E-03 0.452E-03 -.313E-03 0.193E+02 0.457E+02 0.241E+02 -.205E+02 -.492E+02 -.309E+02 0.129E+01 0.355E+01 0.689E+01 -.160E-03 -.452E-03 -.313E-03 -.193E+02 0.457E+02 -.241E+02 0.205E+02 -.492E+02 0.309E+02 -.129E+01 0.355E+01 -.689E+01 0.160E-03 -.452E-03 0.313E-03 -.536E+02 0.284E+02 0.654E+02 0.594E+02 -.293E+02 -.715E+02 -.572E+01 0.810E+00 0.607E+01 -.824E-04 -.628E-03 -.116E-03 0.536E+02 0.284E+02 -.654E+02 -.594E+02 -.293E+02 0.715E+02 0.572E+01 0.810E+00 -.607E+01 0.825E-04 -.628E-03 0.116E-03 0.536E+02 -.284E+02 -.654E+02 -.594E+02 0.293E+02 0.715E+02 0.572E+01 -.810E+00 -.607E+01 0.824E-04 0.628E-03 0.116E-03 -.536E+02 -.284E+02 0.654E+02 0.594E+02 0.293E+02 -.715E+02 -.572E+01 -.810E+00 0.607E+01 -.825E-04 0.628E-03 -.116E-03 -.291E+02 0.481E+02 -.232E+02 0.316E+02 -.519E+02 0.297E+02 -.249E+01 0.381E+01 -.648E+01 -.925E-03 0.200E-03 -.655E-03 0.291E+02 0.481E+02 0.232E+02 -.316E+02 -.519E+02 -.297E+02 0.249E+01 0.381E+01 0.648E+01 0.925E-03 0.200E-03 0.655E-03 0.291E+02 -.481E+02 0.232E+02 -.316E+02 0.519E+02 -.297E+02 0.249E+01 -.381E+01 0.648E+01 0.925E-03 -.200E-03 0.655E-03 -.291E+02 -.481E+02 -.232E+02 0.316E+02 0.519E+02 0.297E+02 -.249E+01 -.381E+01 -.648E+01 -.925E-03 -.200E-03 -.655E-03 -.278E+01 0.802E+02 -.232E+01 0.348E+01 -.879E+02 0.166E+01 -.733E+00 0.767E+01 0.659E+00 0.208E-03 0.130E-03 -.202E-04 0.278E+01 0.802E+02 0.232E+01 -.348E+01 -.879E+02 -.166E+01 0.733E+00 0.767E+01 -.659E+00 -.208E-03 0.130E-03 0.201E-04 0.278E+01 -.802E+02 0.232E+01 -.348E+01 0.879E+02 -.166E+01 0.733E+00 -.767E+01 -.659E+00 -.208E-03 -.130E-03 0.202E-04 -.278E+01 -.802E+02 -.232E+01 0.348E+01 0.879E+02 0.166E+01 -.733E+00 -.767E+01 0.659E+00 0.208E-03 -.130E-03 -.201E-04 0.467E+02 -.113E+02 0.215E+02 -.536E+02 0.131E+02 -.253E+02 0.680E+01 -.185E+01 0.380E+01 0.379E-03 0.379E-03 0.189E-03 -.467E+02 -.113E+02 -.215E+02 0.536E+02 0.131E+02 0.253E+02 -.680E+01 -.185E+01 -.380E+01 -.379E-03 0.379E-03 -.189E-03 -.467E+02 0.113E+02 -.215E+02 0.536E+02 -.131E+02 0.253E+02 -.680E+01 0.185E+01 -.380E+01 -.379E-03 -.379E-03 -.189E-03 0.467E+02 0.113E+02 0.215E+02 -.536E+02 -.131E+02 -.253E+02 0.680E+01 0.185E+01 0.380E+01 0.379E-03 -.379E-03 0.189E-03 -.594E+02 0.192E-06 0.154E+02 0.664E+02 -.125E-05 -.178E+02 -.708E+01 0.000E+00 0.247E+01 -.237E-03 0.413E-07 -.345E-03 0.594E+02 -.192E-06 -.154E+02 -.664E+02 0.125E-05 0.178E+02 0.708E+01 0.000E+00 -.247E+01 0.237E-03 -.413E-07 0.345E-03 0.132E+02 -.118E-06 -.802E+02 -.136E+02 -.100E-06 0.883E+02 0.403E+00 -.424E-21 -.813E+01 -.101E-02 0.217E-07 -.965E-03 -.132E+02 0.118E-06 0.802E+02 0.136E+02 0.100E-06 -.883E+02 -.403E+00 0.424E-21 0.813E+01 0.101E-02 -.217E-07 0.965E-03 ----------------------------------------------------------------------------------------------- -.247E-10 0.440E-10 0.292E-09 0.355E-14 0.301E-12 0.369E-12 -.230E-13 -.466E-14 0.533E-14 0.678E-10 0.418E-10 -.721E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44737 -0.00000 3.86893 0.003204 0.000000 -0.002539 5.53658 -0.00000 5.48601 -0.003204 0.000000 0.002539 2.91435 -0.00000 8.87117 -0.000177 0.000000 0.004687 16.06960 -0.00000 0.48378 0.000177 0.000000 -0.004687 23.02726 4.92820 7.78014 -0.006021 -0.002277 0.010662 15.87996 4.92820 1.32724 0.006021 -0.002277 -0.010662 5.91833 3.09122 1.45102 0.006021 0.002277 -0.010662 13.06562 3.09122 7.90392 -0.006021 0.002277 0.010662 9.49197 -0.00000 4.67747 0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51116 4.00971 4.73936 0.000000 0.000000 -0.000000 14.47279 4.00971 4.61558 0.000000 0.000000 -0.000000 19.72397 4.01446 2.13037 0.008935 -0.004211 -0.008325 19.18325 4.01446 6.97701 -0.008935 -0.004211 0.008325 9.22162 4.00497 7.10079 -0.008935 0.004211 0.008325 9.76233 4.00497 2.25415 0.008935 0.004211 -0.008325 21.35278 5.27008 4.69696 -0.012649 -0.017560 0.023962 17.55444 5.27008 4.41042 0.012649 -0.017560 -0.023962 7.59280 2.74934 4.53420 0.012649 0.017560 -0.023962 11.39114 2.74934 4.82074 -0.012649 0.017560 0.023962 17.05634 2.75389 9.27050 -0.009860 0.001990 0.013511 21.85088 2.75389 -0.16312 0.009860 0.001990 -0.013511 11.88925 5.26554 -0.03933 0.009860 -0.001990 -0.013511 7.09470 5.26554 9.39428 -0.009860 -0.001990 0.013511 3.92972 -0.00000 2.53734 0.002137 -0.000000 0.006640 15.05423 -0.00000 6.81761 -0.002137 0.000000 -0.006640 2.23408 -0.00000 5.75804 0.010674 0.000000 0.014926 16.74987 -0.00000 3.59691 -0.010674 0.000000 -0.014926 23.46014 6.22266 0.99847 -0.001130 0.003866 -0.012781 15.44708 6.22266 8.10891 0.001130 0.003866 0.012781 5.48544 1.79677 8.23269 0.001130 -0.003866 0.012781 13.49851 1.79677 1.12226 -0.001130 -0.003866 -0.012781 20.45338 3.86451 8.56436 -0.002300 0.007204 -0.011029 18.45384 3.86451 0.54302 0.002300 0.007204 0.011029 8.49221 4.15491 0.66680 0.002300 -0.007204 0.011029 10.49174 4.15491 8.68814 -0.002300 -0.007204 -0.011029 20.95132 4.16503 3.79884 0.007530 0.021556 0.011268 17.95591 4.16503 5.30854 -0.007530 0.021556 -0.011268 7.99427 3.85440 5.43232 -0.007530 -0.021556 -0.011268 10.98968 3.85440 3.92262 0.007530 -0.021556 0.011268 20.76726 5.07794 6.03918 0.007872 0.008461 -0.019155 18.13996 5.07794 3.06821 -0.007872 0.008461 0.019155 8.17832 2.94149 3.19199 -0.007872 -0.008461 0.019155 10.80563 2.94149 6.16296 0.007872 -0.008461 -0.019155 20.90882 6.58593 4.11208 0.012625 -0.020202 0.009489 17.99841 6.58593 4.99530 -0.012625 -0.020202 -0.009489 8.03677 1.43349 5.11908 -0.012625 0.020202 -0.009489 10.94718 1.43349 4.23586 0.012625 0.020202 0.009489 20.38840 1.45318 8.86521 -0.000622 -0.008775 -0.007229 18.51883 1.45318 0.24217 0.000622 -0.008775 0.007229 8.55719 6.56625 0.36595 0.000622 0.008775 0.007229 10.42676 6.56625 8.98899 -0.000622 0.008775 -0.007229 21.31623 2.96019 1.21255 -0.019924 0.004626 0.033066 17.59100 2.96019 7.89484 0.019924 0.004626 -0.033066 7.62936 5.05923 8.01862 0.019924 -0.004626 -0.033066 11.35459 5.05923 1.33633 -0.019924 -0.004626 0.033066 22.83960 5.34194 4.80658 -0.006018 0.001825 -0.008567 16.06762 5.34194 4.30080 0.006018 0.001825 0.008567 6.10599 2.67748 4.42458 0.006018 -0.001825 0.008567 12.87796 2.67748 4.93036 -0.006018 -0.001825 -0.008567 3.39689 2.68907 0.10263 0.027510 0.002965 -0.001424 15.58706 2.68907 9.25232 -0.027510 0.002965 0.001424 25.54869 5.33035 9.12854 -0.027510 -0.002965 0.001424 13.35853 5.33035 -0.02115 0.027510 -0.002965 -0.001424 0.78049 -0.00000 1.92419 -0.030466 0.000000 0.021294 18.20346 -0.00000 7.43075 0.030466 0.000000 -0.021294 10.00730 -0.00000 6.63981 -0.011543 0.000000 -0.001313 8.97665 -0.00000 2.71514 0.011543 0.000000 0.001313 3.64773 2.72784 6.11280 -0.011764 0.001467 0.006037 15.33622 2.72784 3.24215 0.011764 0.001467 -0.006037 25.29786 5.29159 3.11837 0.011764 -0.001467 -0.006037 13.60937 5.29159 5.98902 -0.011764 -0.001467 0.006037 20.45642 5.83789 1.46743 0.003852 0.009047 0.004222 18.45080 5.83789 7.63995 -0.003852 0.009047 -0.004222 8.48917 2.18154 7.76374 -0.003852 -0.009047 -0.004222 10.49478 2.18154 1.59121 0.003852 -0.009047 0.004222 19.81764 2.17037 6.23110 0.004551 0.034679 -0.006269 19.08958 2.17037 2.87628 -0.004551 0.034679 0.006269 9.12795 5.84906 3.00006 -0.004551 -0.034679 0.006269 9.85600 5.84906 6.35488 0.004551 -0.034679 -0.006269 3.61340 3.00358 3.18882 0.005531 -0.025775 0.004169 15.37055 3.00358 6.16612 -0.005531 -0.025775 -0.004169 25.33219 5.01585 6.04234 -0.005531 0.025775 -0.004169 13.57504 5.01585 3.06504 0.005531 0.025775 0.004169 12.27035 -0.00000 7.94129 0.013058 -0.000000 0.000174 6.71360 -0.00000 1.41366 -0.013058 0.000000 -0.000174 1.75225 -0.00000 2.07738 -0.005581 0.000000 0.014909 17.23170 -0.00000 7.27756 0.005581 -0.000000 -0.014909 0.36967 -0.00000 2.80528 -0.002920 0.000000 -0.024497 18.61428 -0.00000 6.54966 0.002920 0.000000 0.024497 10.92151 -0.00000 7.04173 0.024860 -0.000000 0.024573 8.06244 -0.00000 2.31322 -0.024860 0.000000 -0.024573 9.41063 -0.00000 7.40662 0.004122 0.000000 -0.003137 9.57331 -0.00000 1.94833 -0.004122 0.000000 0.003137 4.25688 2.42812 6.85495 0.006468 0.004203 -0.002271 14.72707 2.42812 2.49999 -0.006468 0.004203 0.002271 24.68871 5.59131 2.37621 -0.006468 -0.004203 0.002271 14.21851 5.59131 6.73117 0.006468 -0.004203 -0.002271 3.11007 1.92866 5.87562 0.007494 0.003338 0.004666 15.87388 1.92866 3.47933 -0.007494 0.003338 -0.004666 25.83552 6.09077 3.35555 -0.007494 -0.003338 -0.004666 13.07170 6.09077 5.75183 0.007494 -0.003338 0.004666 21.34530 5.79594 1.03616 -0.003207 -0.005487 0.000635 17.56192 5.79594 8.07122 0.003207 -0.005487 -0.000635 7.60029 2.22349 8.19501 0.003207 0.005487 -0.000635 11.38366 2.22349 1.15994 -0.003207 0.005487 0.000635 20.64166 6.28100 2.33150 -0.011902 -0.010613 -0.003654 18.26556 6.28100 6.77588 0.011902 -0.010613 0.003654 8.30393 1.73842 6.89966 0.011902 0.010613 0.003654 10.68002 1.73842 2.45528 -0.011902 0.010613 -0.003654 20.49967 2.07338 5.54148 0.006099 0.010508 -0.015820 18.40756 2.07338 3.56590 -0.006099 0.010508 0.015820 8.44592 5.94605 3.68968 -0.006099 -0.010508 0.015820 10.53803 5.94605 5.66526 0.006099 -0.010508 -0.015820 20.15152 1.69265 7.02875 0.013022 -0.020570 0.010577 18.75571 1.69265 2.07863 -0.013022 -0.020570 -0.010577 8.79407 6.32677 2.20242 -0.013022 0.020570 -0.010577 10.18988 6.32677 7.15253 0.013022 0.020570 0.010577 3.69839 2.02153 3.09856 -0.005920 0.022828 0.006285 15.28556 2.02153 6.25638 0.005920 0.022828 -0.006285 25.24719 5.99789 6.13260 0.005920 -0.022828 -0.006285 13.66003 5.99789 2.97478 -0.005920 -0.022828 0.006285 22.69673 3.21835 2.47057 -0.006032 -0.005447 -0.003284 16.21049 3.21835 6.63681 0.006032 -0.005447 0.003284 6.24885 4.80108 6.76059 0.006032 0.005447 0.003284 12.73510 4.80108 2.59435 -0.006032 0.005447 -0.003284 13.21695 -0.00000 7.64303 -0.003667 -0.000000 0.002645 5.76700 -0.00000 1.71192 0.003667 0.000000 -0.002645 12.24879 -0.00000 8.92228 0.003186 -0.000000 -0.025651 6.73516 -0.00000 0.43267 -0.003186 0.000000 0.025651 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8341848007 eV energy without entropy= -689.8341848007 energy(sigma->0) = -689.83418480 d Force = 0.5628433E-03[ 0.534E-03, 0.592E-03] d Energy = 0.5760673E-03-0.132E-04 d Force =-0.5039186E+00[-0.504E+00,-0.504E+00] d Ewald =-0.7961588E+00 0.292E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000576 1 .order -0.000560 -0.000588 -0.000532 (g-gl).g = 0.363E-02 g.g = 0.355E-02 gl.gl = 0.239E-02 g(Force) = 0.338E-02 g(Stress)= 0.174E-03 ortho = 0.673E-04 gamma = 1.52084 trial = 0.16084 opt step = 0.64335 (harmonic = 1.68248) maximal distance =0.00660751 next E = -689.836683 (d E = -0.00307) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7999421E-03 (-0.5959317E-01) number of electron 560.0000010 magnetization augmentation part 35.0910148 magnetization free energy = -0.677537935555E+03 energy without entropy= -0.677537935555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1180616E-02 (-0.1395249E-02) number of electron 560.0000010 magnetization augmentation part 35.0873698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8718 0.8718 free energy = -0.677539116171E+03 energy without entropy= -0.677539116171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4868078E-04 (-0.3071592E-04) number of electron 560.0000010 magnetization augmentation part 35.0867311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 1.0153 1.7570 free energy = -0.677539067490E+03 energy without entropy= -0.677539067490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1422646E-04 (-0.2387383E-04) number of electron 560.0000010 magnetization augmentation part 35.0870259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 2.1998 0.9078 0.9078 free energy = -0.677539053264E+03 energy without entropy= -0.677539053264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1286106E-05 (-0.3659950E-05) number of electron 560.0000010 magnetization augmentation part 35.0870259 magnetization free energy = -0.677539051978E+03 energy without entropy= -0.677539051978E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5542 2 -35.5542 3 -35.1920 4 -35.1920 5 -35.1010 6 -35.1010 7 -35.1010 8 -35.1010 9 -39.1498 10 -39.2130 11 -39.0882 12 -39.0883 13 -39.0858 14 -39.0858 15 -39.0858 16 -39.0858 17 -95.1569 18 -95.1569 19 -95.1569 20 -95.1569 21 -94.8855 22 -94.8855 23 -94.8855 24 -94.8855 25 -93.8999 26 -93.8999 27 -93.3811 28 -93.3811 29 -93.2617 30 -93.2617 31 -93.2617 32 -93.2617 33 -74.4468 34 -74.4468 35 -74.4468 36 -74.4468 37 -74.6493 38 -74.6493 39 -74.6493 40 -74.6493 41 -74.6483 42 -74.6483 43 -74.6483 44 -74.6483 45 -74.8345 46 -74.8345 47 -74.8345 48 -74.8345 49 -74.6332 50 -74.6332 51 -74.6332 52 -74.6332 53 -74.5407 54 -74.5407 55 -74.5407 56 -74.5407 57 -74.7264 58 -74.7264 59 -74.7264 60 -74.7264 61 -74.2114 62 -74.2114 63 -74.2114 64 -74.2114 65 -75.2136 66 -75.2136 67 -74.9185 68 -74.9185 69 -75.1319 70 -75.1319 71 -75.1319 72 -75.1319 73 -74.8909 74 -74.8909 75 -74.8909 76 -74.8909 77 -75.3138 78 -75.3138 79 -75.3138 80 -75.3138 81 -75.1716 82 -75.1716 83 -75.1716 84 -75.1716 85 -75.0762 86 -75.0762 87 -38.7286 88 -38.7286 89 -39.1102 90 -39.1102 91 -38.0718 92 -38.0718 93 -38.9988 94 -38.9988 95 -38.2835 96 -38.2835 97 -38.2835 98 -38.2835 99 -38.6007 100 -38.6007 101 -38.6007 102 -38.6007 103 -38.2900 104 -38.2900 105 -38.2900 106 -38.2900 107 -38.5279 108 -38.5279 109 -38.5279 110 -38.5279 111 -39.0764 112 -39.0764 113 -39.0764 114 -39.0764 115 -38.7493 116 -38.7493 117 -38.7493 118 -38.7493 119 -38.6566 120 -38.6566 121 -38.6566 122 -38.6566 123 -38.5223 124 -38.5223 125 -38.5223 126 -38.5223 127 -38.5851 128 -38.5851 129 -38.7460 130 -38.7460 E-fermi : -0.2804 XC(G=0): -8.5155 alpha+bet : -7.6874 Fermi energy: -0.2803538238 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2700 2.00000 2 -28.2700 2.00000 3 -27.9245 2.00000 4 -27.9245 2.00000 5 -27.8288 2.00000 6 -27.8288 2.00000 7 -27.8228 2.00000 8 -27.8227 2.00000 9 -23.5757 2.00000 10 -23.5670 2.00000 11 -23.5110 2.00000 12 -23.5081 2.00000 13 -23.2897 2.00000 14 -23.2839 2.00000 15 -23.2286 2.00000 16 -23.2241 2.00000 17 -20.0932 2.00000 18 -20.0715 2.00000 19 -20.0233 2.00000 20 -20.0070 2.00000 21 -19.9563 2.00000 22 -19.9308 2.00000 23 -19.9281 2.00000 24 -19.9273 2.00000 25 -19.8468 2.00000 26 -19.8385 2.00000 27 -19.8376 2.00000 28 -19.8289 2.00000 29 -19.7410 2.00000 30 -19.7380 2.00000 31 -19.7066 2.00000 32 -19.7059 2.00000 33 -19.6946 2.00000 34 -19.6854 2.00000 35 -19.6788 2.00000 36 -19.6730 2.00000 37 -19.4388 2.00000 38 -19.4028 2.00000 39 -19.3878 2.00000 40 -19.3841 2.00000 41 -19.3390 2.00000 42 -19.3380 2.00000 43 -19.3278 2.00000 44 -19.3228 2.00000 45 -19.3048 2.00000 46 -19.3003 2.00000 47 -19.2480 2.00000 48 -19.2370 2.00000 49 -19.2172 2.00000 50 -19.1747 2.00000 51 -19.1331 2.00000 52 -19.1167 2.00000 53 -19.1124 2.00000 54 -19.0975 2.00000 55 -19.0506 2.00000 56 -19.0482 2.00000 57 -19.0439 2.00000 58 -19.0287 2.00000 59 -18.9951 2.00000 60 -18.9730 2.00000 61 -18.9362 2.00000 62 -18.9104 2.00000 63 -13.5485 2.00000 64 -13.5471 2.00000 65 -13.0084 2.00000 66 -13.0026 2.00000 67 -12.9532 2.00000 68 -12.9505 2.00000 69 -12.8729 2.00000 70 -12.8697 2.00000 71 -11.7713 2.00000 72 -11.7712 2.00000 73 -11.7690 2.00000 74 -11.7673 2.00000 75 -11.7435 2.00000 76 -11.7433 2.00000 77 -11.4568 2.00000 78 -11.4532 2.00000 79 -11.4274 2.00000 80 -11.4234 2.00000 81 -11.4191 2.00000 82 -11.4176 2.00000 83 -11.4001 2.00000 84 -11.3955 2.00000 85 -11.3714 2.00000 86 -11.3676 2.00000 87 -11.3425 2.00000 88 -11.3386 2.00000 89 -11.3158 2.00000 90 -11.3128 2.00000 91 -11.3117 2.00000 92 -11.3116 2.00000 93 -11.3009 2.00000 94 -11.2994 2.00000 95 -9.6242 2.00000 96 -9.4573 2.00000 97 -9.4195 2.00000 98 -9.2781 2.00000 99 -9.2526 2.00000 100 -9.0412 2.00000 101 -9.0297 2.00000 102 -8.8786 2.00000 103 -8.1282 2.00000 104 -8.0086 2.00000 105 -7.9093 2.00000 106 -7.8929 2.00000 107 -7.8634 2.00000 108 -7.8591 2.00000 109 -7.7995 2.00000 110 -7.7945 2.00000 111 -7.7585 2.00000 112 -7.6846 2.00000 113 -7.6703 2.00000 114 -7.6516 2.00000 115 -7.6182 2.00000 116 -7.5915 2.00000 117 -7.5774 2.00000 118 -7.5525 2.00000 119 -7.5077 2.00000 120 -7.5050 2.00000 121 -7.4310 2.00000 122 -7.3521 2.00000 123 -7.3516 2.00000 124 -7.2339 2.00000 125 -7.1584 2.00000 126 -7.1526 2.00000 127 -7.1229 2.00000 128 -7.0554 2.00000 129 -6.9472 2.00000 130 -6.9063 2.00000 131 -6.8106 2.00000 132 -6.8035 2.00000 133 -6.7629 2.00000 134 -6.7496 2.00000 135 -6.7017 2.00000 136 -6.6615 2.00000 137 -6.5676 2.00000 138 -6.5456 2.00000 139 -6.5405 2.00000 140 -6.4252 2.00000 141 -6.4115 2.00000 142 -6.4007 2.00000 143 -6.2747 2.00000 144 -6.2670 2.00000 145 -6.1194 2.00000 146 -6.1154 2.00000 147 -5.9267 2.00000 148 -5.8873 2.00000 149 -5.5323 2.00000 150 -5.4934 2.00000 151 -5.3571 2.00000 152 -5.3377 2.00000 153 -5.1278 2.00000 154 -5.0693 2.00000 155 -5.0656 2.00000 156 -5.0054 2.00000 157 -5.0015 2.00000 158 -4.8439 2.00000 159 -4.7365 2.00000 160 -4.7176 2.00000 161 -4.7077 2.00000 162 -4.6153 2.00000 163 -4.5872 2.00000 164 -4.5469 2.00000 165 -4.5144 2.00000 166 -4.4836 2.00000 167 -4.3325 2.00000 168 -4.3182 2.00000 169 -3.9561 2.00000 170 -3.8779 2.00000 171 -3.8503 2.00000 172 -3.8088 2.00000 173 -3.7834 2.00000 174 -3.7599 2.00000 175 -3.6748 2.00000 176 -3.6427 2.00000 177 -3.6362 2.00000 178 -3.6110 2.00000 179 -3.5684 2.00000 180 -3.5208 2.00000 181 -3.4313 2.00000 182 -3.4313 2.00000 183 -3.4301 2.00000 184 -3.4034 2.00000 185 -3.3629 2.00000 186 -3.3475 2.00000 187 -3.3185 2.00000 188 -3.2891 2.00000 189 -3.2877 2.00000 190 -3.2652 2.00000 191 -3.2032 2.00000 192 -3.1579 2.00000 193 -3.1398 2.00000 194 -3.1161 2.00000 195 -3.0846 2.00000 196 -3.0080 2.00000 197 -3.0057 2.00000 198 -2.9897 2.00000 199 -2.9707 2.00000 200 -2.9197 2.00000 201 -2.9044 2.00000 202 -2.8278 2.00000 203 -2.7785 2.00000 204 -2.7650 2.00000 205 -2.7573 2.00000 206 -2.7271 2.00000 207 -2.7072 2.00000 208 -2.6909 2.00000 209 -2.5736 2.00000 210 -2.5587 2.00000 211 -2.4636 2.00000 212 -2.4325 2.00000 213 -2.4267 2.00000 214 -2.4201 2.00000 215 -2.3490 2.00000 216 -2.3362 2.00000 217 -2.3234 2.00000 218 -2.2716 2.00000 219 -2.2477 2.00000 220 -2.1789 2.00000 221 -2.1086 2.00000 222 -2.1045 2.00000 223 -2.0926 2.00000 224 -1.9737 2.00000 225 -1.9698 2.00000 226 -1.9571 2.00000 227 -1.9413 2.00000 228 -1.9264 2.00000 229 -1.7170 2.00000 230 -1.7127 2.00000 231 -1.7043 2.00000 232 -1.6910 2.00000 233 -1.6566 2.00000 234 -1.6547 2.00000 235 -1.5724 2.00000 236 -1.5454 2.00000 237 -1.4638 2.00000 238 -1.4496 2.00000 239 -1.4479 2.00000 240 -1.3743 2.00000 241 -1.3438 2.00000 242 -1.3420 2.00000 243 -1.3330 2.00000 244 -1.3297 2.00000 245 -1.3078 2.00000 246 -1.2626 2.00000 247 -1.2530 2.00000 248 -1.2357 2.00000 249 -1.2310 2.00000 250 -1.2006 2.00000 251 -1.1692 2.00000 252 -1.1442 2.00000 253 -1.1400 2.00000 254 -1.1090 2.00000 255 -1.1072 2.00000 256 -1.0945 2.00000 257 -1.0748 2.00000 258 -1.0663 2.00000 259 -1.0656 2.00000 260 -1.0467 2.00000 261 -1.0243 2.00000 262 -1.0179 2.00000 263 -1.0089 2.00000 264 -1.0067 2.00000 265 -1.0059 2.00000 266 -0.9917 2.00000 267 -0.9387 2.00000 268 -0.9250 2.00000 269 -0.9036 2.00000 270 -0.8850 2.00000 271 -0.8426 2.00000 272 -0.8419 2.00000 273 -0.8379 2.00000 274 -0.8178 2.00000 275 -0.7442 2.00000 276 -0.7366 2.00000 277 -0.7264 2.00000 278 -0.7168 2.00000 279 -0.5295 2.00000 280 -0.5192 2.00000 281 4.4275 0.00000 282 5.5635 0.00000 283 5.7358 0.00000 284 6.0655 0.00000 285 6.1677 0.00000 286 6.3228 0.00000 287 6.3959 0.00000 288 6.4359 0.00000 289 6.5853 0.00000 290 6.6949 0.00000 291 6.7807 0.00000 292 6.8790 0.00000 293 6.9419 0.00000 294 6.9691 0.00000 295 7.1148 0.00000 296 7.1162 0.00000 297 7.1305 0.00000 298 7.2177 0.00000 299 7.3279 0.00000 300 7.4241 0.00000 301 7.4530 0.00000 302 7.4815 0.00000 303 7.5248 0.00000 304 7.5492 0.00000 305 7.5498 0.00000 306 7.5678 0.00000 307 7.5795 0.00000 308 7.6956 0.00000 309 7.7075 0.00000 310 7.7519 0.00000 311 7.7837 0.00000 312 7.7896 0.00000 313 7.8250 0.00000 314 7.9093 0.00000 315 7.9185 0.00000 316 7.9187 0.00000 317 7.9563 0.00000 318 7.9564 0.00000 319 7.9865 0.00000 320 8.0166 0.00000 321 8.0427 0.00000 322 8.0579 0.00000 323 8.1050 0.00000 324 8.1691 0.00000 325 8.2256 0.00000 326 8.2286 0.00000 327 8.2312 0.00000 328 8.2744 0.00000 329 8.3363 0.00000 330 8.3705 0.00000 331 8.4147 0.00000 332 8.4554 0.00000 333 8.4713 0.00000 334 8.4841 0.00000 335 8.4879 0.00000 336 8.5244 0.00000 337 8.5567 0.00000 338 8.5722 0.00000 339 8.6629 0.00000 340 8.6816 0.00000 341 8.6923 0.00000 342 8.7170 0.00000 343 8.7340 0.00000 344 8.7551 0.00000 345 8.7649 0.00000 346 8.8241 0.00000 347 8.8458 0.00000 348 8.8862 0.00000 349 8.9106 0.00000 350 8.9890 0.00000 351 8.9915 0.00000 352 9.0122 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2700 2.00000 2 -28.2700 2.00000 3 -27.9245 2.00000 4 -27.9245 2.00000 5 -27.8288 2.00000 6 -27.8288 2.00000 7 -27.8227 2.00000 8 -27.8227 2.00000 9 -23.5750 2.00000 10 -23.5677 2.00000 11 -23.5118 2.00000 12 -23.5073 2.00000 13 -23.2901 2.00000 14 -23.2835 2.00000 15 -23.2282 2.00000 16 -23.2245 2.00000 17 -20.0931 2.00000 18 -20.0710 2.00000 19 -20.0236 2.00000 20 -20.0084 2.00000 21 -19.9528 2.00000 22 -19.9319 2.00000 23 -19.9284 2.00000 24 -19.9277 2.00000 25 -19.8487 2.00000 26 -19.8395 2.00000 27 -19.8358 2.00000 28 -19.8293 2.00000 29 -19.7397 2.00000 30 -19.7392 2.00000 31 -19.7105 2.00000 32 -19.7026 2.00000 33 -19.6907 2.00000 34 -19.6861 2.00000 35 -19.6826 2.00000 36 -19.6713 2.00000 37 -19.4370 2.00000 38 -19.4031 2.00000 39 -19.3899 2.00000 40 -19.3849 2.00000 41 -19.3432 2.00000 42 -19.3339 2.00000 43 -19.3257 2.00000 44 -19.3254 2.00000 45 -19.3048 2.00000 46 -19.2976 2.00000 47 -19.2547 2.00000 48 -19.2336 2.00000 49 -19.2096 2.00000 50 -19.1803 2.00000 51 -19.1320 2.00000 52 -19.1169 2.00000 53 -19.1120 2.00000 54 -19.0983 2.00000 55 -19.0505 2.00000 56 -19.0483 2.00000 57 -19.0444 2.00000 58 -19.0280 2.00000 59 -18.9952 2.00000 60 -18.9729 2.00000 61 -18.9361 2.00000 62 -18.9106 2.00000 63 -13.5478 2.00000 64 -13.5478 2.00000 65 -13.0059 2.00000 66 -13.0054 2.00000 67 -12.9520 2.00000 68 -12.9516 2.00000 69 -12.8713 2.00000 70 -12.8709 2.00000 71 -11.7716 2.00000 72 -11.7712 2.00000 73 -11.7685 2.00000 74 -11.7678 2.00000 75 -11.7434 2.00000 76 -11.7433 2.00000 77 -11.4552 2.00000 78 -11.4550 2.00000 79 -11.4270 2.00000 80 -11.4268 2.00000 81 -11.4166 2.00000 82 -11.4163 2.00000 83 -11.3985 2.00000 84 -11.3984 2.00000 85 -11.3693 2.00000 86 -11.3693 2.00000 87 -11.3405 2.00000 88 -11.3405 2.00000 89 -11.3147 2.00000 90 -11.3143 2.00000 91 -11.3118 2.00000 92 -11.3116 2.00000 93 -11.3001 2.00000 94 -11.3001 2.00000 95 -9.6119 2.00000 96 -9.4909 2.00000 97 -9.4037 2.00000 98 -9.2894 2.00000 99 -9.2113 2.00000 100 -9.0942 2.00000 101 -8.9961 2.00000 102 -8.8855 2.00000 103 -8.1200 2.00000 104 -8.0097 2.00000 105 -7.9544 2.00000 106 -7.8688 2.00000 107 -7.8569 2.00000 108 -7.8481 2.00000 109 -7.7988 2.00000 110 -7.7982 2.00000 111 -7.7365 2.00000 112 -7.7316 2.00000 113 -7.6309 2.00000 114 -7.6261 2.00000 115 -7.6184 2.00000 116 -7.6061 2.00000 117 -7.5766 2.00000 118 -7.5702 2.00000 119 -7.5085 2.00000 120 -7.5002 2.00000 121 -7.4198 2.00000 122 -7.3679 2.00000 123 -7.3102 2.00000 124 -7.2480 2.00000 125 -7.1945 2.00000 126 -7.1527 2.00000 127 -7.1260 2.00000 128 -7.1171 2.00000 129 -6.8919 2.00000 130 -6.8775 2.00000 131 -6.8397 2.00000 132 -6.8036 2.00000 133 -6.7559 2.00000 134 -6.7099 2.00000 135 -6.7037 2.00000 136 -6.6598 2.00000 137 -6.6018 2.00000 138 -6.5675 2.00000 139 -6.5197 2.00000 140 -6.4283 2.00000 141 -6.4112 2.00000 142 -6.4007 2.00000 143 -6.2708 2.00000 144 -6.2687 2.00000 145 -6.1257 2.00000 146 -6.1071 2.00000 147 -5.9188 2.00000 148 -5.8956 2.00000 149 -5.5193 2.00000 150 -5.5022 2.00000 151 -5.3766 2.00000 152 -5.3343 2.00000 153 -5.1052 2.00000 154 -5.0917 2.00000 155 -5.0615 2.00000 156 -5.0123 2.00000 157 -4.9295 2.00000 158 -4.9011 2.00000 159 -4.7397 2.00000 160 -4.7355 2.00000 161 -4.6437 2.00000 162 -4.6219 2.00000 163 -4.5846 2.00000 164 -4.5700 2.00000 165 -4.5124 2.00000 166 -4.5019 2.00000 167 -4.3396 2.00000 168 -4.3152 2.00000 169 -3.9661 2.00000 170 -3.8927 2.00000 171 -3.8300 2.00000 172 -3.8069 2.00000 173 -3.7809 2.00000 174 -3.7505 2.00000 175 -3.6944 2.00000 176 -3.6785 2.00000 177 -3.6067 2.00000 178 -3.6006 2.00000 179 -3.5716 2.00000 180 -3.5432 2.00000 181 -3.4365 2.00000 182 -3.4292 2.00000 183 -3.4082 2.00000 184 -3.3898 2.00000 185 -3.3462 2.00000 186 -3.3447 2.00000 187 -3.3239 2.00000 188 -3.3162 2.00000 189 -3.2766 2.00000 190 -3.2609 2.00000 191 -3.2132 2.00000 192 -3.1371 2.00000 193 -3.1315 2.00000 194 -3.1036 2.00000 195 -3.0816 2.00000 196 -3.0489 2.00000 197 -3.0436 2.00000 198 -3.0008 2.00000 199 -2.9496 2.00000 200 -2.8978 2.00000 201 -2.8659 2.00000 202 -2.8537 2.00000 203 -2.7648 2.00000 204 -2.7635 2.00000 205 -2.7425 2.00000 206 -2.7320 2.00000 207 -2.7099 2.00000 208 -2.6952 2.00000 209 -2.5832 2.00000 210 -2.5515 2.00000 211 -2.4557 2.00000 212 -2.4529 2.00000 213 -2.4042 2.00000 214 -2.3988 2.00000 215 -2.3607 2.00000 216 -2.3340 2.00000 217 -2.3273 2.00000 218 -2.3057 2.00000 219 -2.2571 2.00000 220 -2.1517 2.00000 221 -2.1232 2.00000 222 -2.0941 2.00000 223 -2.0864 2.00000 224 -1.9790 2.00000 225 -1.9751 2.00000 226 -1.9527 2.00000 227 -1.9492 2.00000 228 -1.9332 2.00000 229 -1.7170 2.00000 230 -1.7136 2.00000 231 -1.6911 2.00000 232 -1.6814 2.00000 233 -1.6717 2.00000 234 -1.6244 2.00000 235 -1.5654 2.00000 236 -1.5630 2.00000 237 -1.4744 2.00000 238 -1.4705 2.00000 239 -1.4288 2.00000 240 -1.3695 2.00000 241 -1.3667 2.00000 242 -1.3428 2.00000 243 -1.3161 2.00000 244 -1.3141 2.00000 245 -1.3034 2.00000 246 -1.2759 2.00000 247 -1.2623 2.00000 248 -1.2466 2.00000 249 -1.2209 2.00000 250 -1.1888 2.00000 251 -1.1778 2.00000 252 -1.1494 2.00000 253 -1.1405 2.00000 254 -1.1388 2.00000 255 -1.1026 2.00000 256 -1.1002 2.00000 257 -1.0857 2.00000 258 -1.0579 2.00000 259 -1.0541 2.00000 260 -1.0342 2.00000 261 -1.0331 2.00000 262 -1.0115 2.00000 263 -1.0004 2.00000 264 -0.9993 2.00000 265 -0.9785 2.00000 266 -0.9619 2.00000 267 -0.9531 2.00000 268 -0.9406 2.00000 269 -0.9120 2.00000 270 -0.8978 2.00000 271 -0.8745 2.00000 272 -0.8424 2.00000 273 -0.8389 2.00000 274 -0.8131 2.00000 275 -0.7595 2.00000 276 -0.7314 2.00000 277 -0.7212 2.00000 278 -0.6867 2.00000 279 -0.5382 2.00000 280 -0.5274 2.00000 281 4.7834 0.00000 282 4.9328 0.00000 283 5.8510 0.00000 284 5.9273 0.00000 285 6.2153 0.00000 286 6.3920 0.00000 287 6.4057 0.00000 288 6.4825 0.00000 289 6.6450 0.00000 290 6.7516 0.00000 291 6.8939 0.00000 292 6.9670 0.00000 293 7.0205 0.00000 294 7.0339 0.00000 295 7.0380 0.00000 296 7.1604 0.00000 297 7.1837 0.00000 298 7.2914 0.00000 299 7.3075 0.00000 300 7.3199 0.00000 301 7.3883 0.00000 302 7.3946 0.00000 303 7.4904 0.00000 304 7.5403 0.00000 305 7.5649 0.00000 306 7.6213 0.00000 307 7.6433 0.00000 308 7.6478 0.00000 309 7.6673 0.00000 310 7.7203 0.00000 311 7.7388 0.00000 312 7.7720 0.00000 313 7.8051 0.00000 314 7.8228 0.00000 315 7.8591 0.00000 316 7.9072 0.00000 317 7.9223 0.00000 318 7.9737 0.00000 319 7.9935 0.00000 320 8.0269 0.00000 321 8.0516 0.00000 322 8.1185 0.00000 323 8.1189 0.00000 324 8.1632 0.00000 325 8.2230 0.00000 326 8.2310 0.00000 327 8.2624 0.00000 328 8.2678 0.00000 329 8.3315 0.00000 330 8.3340 0.00000 331 8.3484 0.00000 332 8.3899 0.00000 333 8.4372 0.00000 334 8.4694 0.00000 335 8.5367 0.00000 336 8.5526 0.00000 337 8.5560 0.00000 338 8.5958 0.00000 339 8.6475 0.00000 340 8.6915 0.00000 341 8.7112 0.00000 342 8.7200 0.00000 343 8.7390 0.00000 344 8.7574 0.00000 345 8.7680 0.00000 346 8.8184 0.00000 347 8.8784 0.00000 348 8.9191 0.00000 349 8.9239 0.00000 350 8.9555 0.00000 351 8.9725 0.00000 352 9.0119 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2700 2.00000 2 -28.2700 2.00000 3 -27.9245 2.00000 4 -27.9245 2.00000 5 -27.8288 2.00000 6 -27.8288 2.00000 7 -27.8228 2.00000 8 -27.8227 2.00000 9 -23.5743 2.00000 10 -23.5685 2.00000 11 -23.5126 2.00000 12 -23.5065 2.00000 13 -23.2905 2.00000 14 -23.2831 2.00000 15 -23.2277 2.00000 16 -23.2250 2.00000 17 -20.0934 2.00000 18 -20.0713 2.00000 19 -20.0232 2.00000 20 -20.0069 2.00000 21 -19.9493 2.00000 22 -19.9319 2.00000 23 -19.9309 2.00000 24 -19.9302 2.00000 25 -19.8515 2.00000 26 -19.8374 2.00000 27 -19.8354 2.00000 28 -19.8292 2.00000 29 -19.7405 2.00000 30 -19.7380 2.00000 31 -19.7127 2.00000 32 -19.6971 2.00000 33 -19.6906 2.00000 34 -19.6902 2.00000 35 -19.6831 2.00000 36 -19.6699 2.00000 37 -19.4353 2.00000 38 -19.4034 2.00000 39 -19.3917 2.00000 40 -19.3853 2.00000 41 -19.3478 2.00000 42 -19.3298 2.00000 43 -19.3276 2.00000 44 -19.3233 2.00000 45 -19.3050 2.00000 46 -19.2958 2.00000 47 -19.2609 2.00000 48 -19.2261 2.00000 49 -19.2052 2.00000 50 -19.1867 2.00000 51 -19.1331 2.00000 52 -19.1172 2.00000 53 -19.1112 2.00000 54 -19.0979 2.00000 55 -19.0503 2.00000 56 -19.0484 2.00000 57 -19.0450 2.00000 58 -19.0272 2.00000 59 -18.9953 2.00000 60 -18.9727 2.00000 61 -18.9361 2.00000 62 -18.9109 2.00000 63 -13.5484 2.00000 64 -13.5472 2.00000 65 -13.0082 2.00000 66 -13.0030 2.00000 67 -12.9528 2.00000 68 -12.9507 2.00000 69 -12.8731 2.00000 70 -12.8692 2.00000 71 -11.7718 2.00000 72 -11.7710 2.00000 73 -11.7684 2.00000 74 -11.7680 2.00000 75 -11.7435 2.00000 76 -11.7432 2.00000 77 -11.4566 2.00000 78 -11.4534 2.00000 79 -11.4271 2.00000 80 -11.4241 2.00000 81 -11.4198 2.00000 82 -11.4171 2.00000 83 -11.4007 2.00000 84 -11.3950 2.00000 85 -11.3711 2.00000 86 -11.3684 2.00000 87 -11.3427 2.00000 88 -11.3384 2.00000 89 -11.3162 2.00000 90 -11.3124 2.00000 91 -11.3122 2.00000 92 -11.3112 2.00000 93 -11.3009 2.00000 94 -11.2995 2.00000 95 -9.6247 2.00000 96 -9.4509 2.00000 97 -9.4103 2.00000 98 -9.2677 2.00000 99 -9.2543 2.00000 100 -9.0746 2.00000 101 -9.0602 2.00000 102 -8.8350 2.00000 103 -8.1218 2.00000 104 -8.0160 2.00000 105 -7.9257 2.00000 106 -7.9042 2.00000 107 -7.8550 2.00000 108 -7.8518 2.00000 109 -7.8136 2.00000 110 -7.7935 2.00000 111 -7.7570 2.00000 112 -7.6659 2.00000 113 -7.6487 2.00000 114 -7.6431 2.00000 115 -7.6142 2.00000 116 -7.5987 2.00000 117 -7.5715 2.00000 118 -7.5604 2.00000 119 -7.5062 2.00000 120 -7.4839 2.00000 121 -7.4162 2.00000 122 -7.3937 2.00000 123 -7.3578 2.00000 124 -7.2535 2.00000 125 -7.1539 2.00000 126 -7.1483 2.00000 127 -7.1282 2.00000 128 -7.0630 2.00000 129 -6.9833 2.00000 130 -6.9154 2.00000 131 -6.7749 2.00000 132 -6.7719 2.00000 133 -6.7648 2.00000 134 -6.7193 2.00000 135 -6.6788 2.00000 136 -6.6786 2.00000 137 -6.6081 2.00000 138 -6.5804 2.00000 139 -6.5225 2.00000 140 -6.4200 2.00000 141 -6.4119 2.00000 142 -6.3937 2.00000 143 -6.2787 2.00000 144 -6.2635 2.00000 145 -6.1350 2.00000 146 -6.0958 2.00000 147 -5.9111 2.00000 148 -5.9041 2.00000 149 -5.5504 2.00000 150 -5.4517 2.00000 151 -5.3985 2.00000 152 -5.3306 2.00000 153 -5.1248 2.00000 154 -5.0958 2.00000 155 -5.0239 2.00000 156 -5.0181 2.00000 157 -4.9577 2.00000 158 -4.8553 2.00000 159 -4.7796 2.00000 160 -4.7303 2.00000 161 -4.6633 2.00000 162 -4.5992 2.00000 163 -4.5837 2.00000 164 -4.5455 2.00000 165 -4.5266 2.00000 166 -4.5115 2.00000 167 -4.3439 2.00000 168 -4.3131 2.00000 169 -3.9820 2.00000 170 -3.8712 2.00000 171 -3.8507 2.00000 172 -3.8082 2.00000 173 -3.7747 2.00000 174 -3.7642 2.00000 175 -3.6671 2.00000 176 -3.6483 2.00000 177 -3.6395 2.00000 178 -3.5874 2.00000 179 -3.5699 2.00000 180 -3.5547 2.00000 181 -3.4644 2.00000 182 -3.4226 2.00000 183 -3.4099 2.00000 184 -3.3903 2.00000 185 -3.3597 2.00000 186 -3.3342 2.00000 187 -3.3221 2.00000 188 -3.3020 2.00000 189 -3.2721 2.00000 190 -3.2568 2.00000 191 -3.2118 2.00000 192 -3.1695 2.00000 193 -3.1397 2.00000 194 -3.1030 2.00000 195 -3.0633 2.00000 196 -3.0375 2.00000 197 -3.0248 2.00000 198 -2.9771 2.00000 199 -2.9643 2.00000 200 -2.8943 2.00000 201 -2.8780 2.00000 202 -2.8253 2.00000 203 -2.7700 2.00000 204 -2.7636 2.00000 205 -2.7622 2.00000 206 -2.7281 2.00000 207 -2.7241 2.00000 208 -2.6816 2.00000 209 -2.5957 2.00000 210 -2.5436 2.00000 211 -2.4817 2.00000 212 -2.4368 2.00000 213 -2.3943 2.00000 214 -2.3899 2.00000 215 -2.3823 2.00000 216 -2.3323 2.00000 217 -2.3315 2.00000 218 -2.2586 2.00000 219 -2.2377 2.00000 220 -2.1949 2.00000 221 -2.1021 2.00000 222 -2.0987 2.00000 223 -2.0971 2.00000 224 -1.9849 2.00000 225 -1.9847 2.00000 226 -1.9712 2.00000 227 -1.9459 2.00000 228 -1.9276 2.00000 229 -1.7143 2.00000 230 -1.7064 2.00000 231 -1.6884 2.00000 232 -1.6836 2.00000 233 -1.6765 2.00000 234 -1.6237 2.00000 235 -1.5699 2.00000 236 -1.5568 2.00000 237 -1.4609 2.00000 238 -1.4594 2.00000 239 -1.4551 2.00000 240 -1.3922 2.00000 241 -1.3733 2.00000 242 -1.3314 2.00000 243 -1.3278 2.00000 244 -1.3223 2.00000 245 -1.2934 2.00000 246 -1.2908 2.00000 247 -1.2408 2.00000 248 -1.2257 2.00000 249 -1.2183 2.00000 250 -1.1942 2.00000 251 -1.1810 2.00000 252 -1.1497 2.00000 253 -1.1475 2.00000 254 -1.1308 2.00000 255 -1.0963 2.00000 256 -1.0805 2.00000 257 -1.0775 2.00000 258 -1.0712 2.00000 259 -1.0659 2.00000 260 -1.0539 2.00000 261 -1.0370 2.00000 262 -1.0354 2.00000 263 -0.9982 2.00000 264 -0.9777 2.00000 265 -0.9715 2.00000 266 -0.9616 2.00000 267 -0.9583 2.00000 268 -0.9259 2.00000 269 -0.8989 2.00000 270 -0.8862 2.00000 271 -0.8819 2.00000 272 -0.8669 2.00000 273 -0.8385 2.00000 274 -0.8150 2.00000 275 -0.7557 2.00000 276 -0.7382 2.00000 277 -0.7189 2.00000 278 -0.6928 2.00000 279 -0.5348 2.00000 280 -0.5215 2.00000 281 4.9793 0.00000 282 5.1273 0.00000 283 5.2066 0.00000 284 5.7439 0.00000 285 6.3284 0.00000 286 6.3767 0.00000 287 6.5880 0.00000 288 6.6691 0.00000 289 6.7706 0.00000 290 6.8234 0.00000 291 6.8588 0.00000 292 6.9058 0.00000 293 7.0256 0.00000 294 7.1111 0.00000 295 7.1273 0.00000 296 7.1390 0.00000 297 7.1615 0.00000 298 7.2049 0.00000 299 7.2496 0.00000 300 7.2876 0.00000 301 7.3469 0.00000 302 7.4974 0.00000 303 7.5037 0.00000 304 7.5546 0.00000 305 7.5888 0.00000 306 7.6239 0.00000 307 7.6600 0.00000 308 7.6676 0.00000 309 7.6864 0.00000 310 7.6902 0.00000 311 7.7620 0.00000 312 7.7669 0.00000 313 7.7926 0.00000 314 7.8274 0.00000 315 7.8404 0.00000 316 7.8958 0.00000 317 7.8966 0.00000 318 7.9058 0.00000 319 7.9072 0.00000 320 8.0124 0.00000 321 8.0312 0.00000 322 8.0763 0.00000 323 8.1719 0.00000 324 8.2057 0.00000 325 8.2077 0.00000 326 8.2427 0.00000 327 8.2524 0.00000 328 8.2577 0.00000 329 8.3545 0.00000 330 8.3866 0.00000 331 8.4021 0.00000 332 8.4383 0.00000 333 8.4465 0.00000 334 8.4992 0.00000 335 8.5112 0.00000 336 8.5116 0.00000 337 8.5414 0.00000 338 8.5689 0.00000 339 8.6134 0.00000 340 8.6163 0.00000 341 8.6481 0.00000 342 8.6596 0.00000 343 8.6959 0.00000 344 8.7861 0.00000 345 8.7944 0.00000 346 8.8074 0.00000 347 8.8291 0.00000 348 8.8642 0.00000 349 8.8863 0.00000 350 8.9476 0.00000 351 8.9788 0.00000 352 8.9808 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2700 2.00000 2 -28.2700 2.00000 3 -27.9245 2.00000 4 -27.9245 2.00000 5 -27.8288 2.00000 6 -27.8288 2.00000 7 -27.8228 2.00000 8 -27.8227 2.00000 9 -23.5755 2.00000 10 -23.5667 2.00000 11 -23.5109 2.00000 12 -23.5080 2.00000 13 -23.2900 2.00000 14 -23.2843 2.00000 15 -23.2288 2.00000 16 -23.2243 2.00000 17 -20.0984 2.00000 18 -20.0679 2.00000 19 -20.0399 2.00000 20 -19.9906 2.00000 21 -19.9517 2.00000 22 -19.9366 2.00000 23 -19.9262 2.00000 24 -19.9237 2.00000 25 -19.8497 2.00000 26 -19.8359 2.00000 27 -19.8347 2.00000 28 -19.8289 2.00000 29 -19.7405 2.00000 30 -19.7378 2.00000 31 -19.7154 2.00000 32 -19.7111 2.00000 33 -19.6939 2.00000 34 -19.6845 2.00000 35 -19.6831 2.00000 36 -19.6609 2.00000 37 -19.4329 2.00000 38 -19.4049 2.00000 39 -19.3869 2.00000 40 -19.3842 2.00000 41 -19.3393 2.00000 42 -19.3381 2.00000 43 -19.3282 2.00000 44 -19.3238 2.00000 45 -19.3037 2.00000 46 -19.2951 2.00000 47 -19.2486 2.00000 48 -19.2349 2.00000 49 -19.2201 2.00000 50 -19.1778 2.00000 51 -19.1310 2.00000 52 -19.1199 2.00000 53 -19.1135 2.00000 54 -19.0981 2.00000 55 -19.0516 2.00000 56 -19.0515 2.00000 57 -19.0440 2.00000 58 -19.0286 2.00000 59 -18.9945 2.00000 60 -18.9723 2.00000 61 -18.9363 2.00000 62 -18.9108 2.00000 63 -13.5503 2.00000 64 -13.5497 2.00000 65 -13.0099 2.00000 66 -13.0045 2.00000 67 -12.9456 2.00000 68 -12.9446 2.00000 69 -12.8734 2.00000 70 -12.8686 2.00000 71 -11.7722 2.00000 72 -11.7716 2.00000 73 -11.7692 2.00000 74 -11.7676 2.00000 75 -11.7457 2.00000 76 -11.7451 2.00000 77 -11.4570 2.00000 78 -11.4535 2.00000 79 -11.4281 2.00000 80 -11.4240 2.00000 81 -11.4189 2.00000 82 -11.4175 2.00000 83 -11.4013 2.00000 84 -11.3960 2.00000 85 -11.3713 2.00000 86 -11.3675 2.00000 87 -11.3429 2.00000 88 -11.3386 2.00000 89 -11.3150 2.00000 90 -11.3129 2.00000 91 -11.3129 2.00000 92 -11.3114 2.00000 93 -11.3011 2.00000 94 -11.2991 2.00000 95 -9.5782 2.00000 96 -9.3933 2.00000 97 -9.3733 2.00000 98 -9.3179 2.00000 99 -9.2021 2.00000 100 -9.1179 2.00000 101 -9.0957 2.00000 102 -8.9374 2.00000 103 -8.0836 2.00000 104 -8.0698 2.00000 105 -7.9956 2.00000 106 -7.8913 2.00000 107 -7.8804 2.00000 108 -7.8528 2.00000 109 -7.7849 2.00000 110 -7.7557 2.00000 111 -7.7400 2.00000 112 -7.6994 2.00000 113 -7.6640 2.00000 114 -7.6574 2.00000 115 -7.6397 2.00000 116 -7.6002 2.00000 117 -7.5554 2.00000 118 -7.5420 2.00000 119 -7.4902 2.00000 120 -7.4771 2.00000 121 -7.4525 2.00000 122 -7.3410 2.00000 123 -7.3375 2.00000 124 -7.2634 2.00000 125 -7.2257 2.00000 126 -7.1322 2.00000 127 -7.0529 2.00000 128 -7.0430 2.00000 129 -6.8955 2.00000 130 -6.8949 2.00000 131 -6.8489 2.00000 132 -6.8065 2.00000 133 -6.7314 2.00000 134 -6.7297 2.00000 135 -6.7015 2.00000 136 -6.6719 2.00000 137 -6.5529 2.00000 138 -6.5258 2.00000 139 -6.5102 2.00000 140 -6.4638 2.00000 141 -6.4509 2.00000 142 -6.3384 2.00000 143 -6.3308 2.00000 144 -6.2988 2.00000 145 -6.1200 2.00000 146 -6.1101 2.00000 147 -5.9216 2.00000 148 -5.8844 2.00000 149 -5.5389 2.00000 150 -5.4697 2.00000 151 -5.3393 2.00000 152 -5.3200 2.00000 153 -5.1559 2.00000 154 -5.0853 2.00000 155 -5.0390 2.00000 156 -5.0104 2.00000 157 -4.9858 2.00000 158 -4.8398 2.00000 159 -4.7348 2.00000 160 -4.6984 2.00000 161 -4.6917 2.00000 162 -4.6464 2.00000 163 -4.6283 2.00000 164 -4.5383 2.00000 165 -4.4919 2.00000 166 -4.4570 2.00000 167 -4.4222 2.00000 168 -4.3949 2.00000 169 -3.9419 2.00000 170 -3.9335 2.00000 171 -3.8870 2.00000 172 -3.7810 2.00000 173 -3.7590 2.00000 174 -3.7392 2.00000 175 -3.6432 2.00000 176 -3.6238 2.00000 177 -3.5591 2.00000 178 -3.4954 2.00000 179 -3.4912 2.00000 180 -3.4804 2.00000 181 -3.4768 2.00000 182 -3.4015 2.00000 183 -3.3804 2.00000 184 -3.3736 2.00000 185 -3.3453 2.00000 186 -3.3376 2.00000 187 -3.3032 2.00000 188 -3.2912 2.00000 189 -3.2906 2.00000 190 -3.2421 2.00000 191 -3.2312 2.00000 192 -3.2130 2.00000 193 -3.1735 2.00000 194 -3.1206 2.00000 195 -3.1097 2.00000 196 -3.0659 2.00000 197 -3.0430 2.00000 198 -3.0342 2.00000 199 -2.9780 2.00000 200 -2.9503 2.00000 201 -2.9043 2.00000 202 -2.8265 2.00000 203 -2.8185 2.00000 204 -2.8075 2.00000 205 -2.7898 2.00000 206 -2.7837 2.00000 207 -2.7191 2.00000 208 -2.7033 2.00000 209 -2.5707 2.00000 210 -2.5547 2.00000 211 -2.4631 2.00000 212 -2.4232 2.00000 213 -2.4195 2.00000 214 -2.3885 2.00000 215 -2.3697 2.00000 216 -2.3452 2.00000 217 -2.3183 2.00000 218 -2.1844 2.00000 219 -2.1828 2.00000 220 -2.1542 2.00000 221 -2.1215 2.00000 222 -2.0997 2.00000 223 -2.0571 2.00000 224 -1.9801 2.00000 225 -1.9612 2.00000 226 -1.9611 2.00000 227 -1.9575 2.00000 228 -1.9482 2.00000 229 -1.6961 2.00000 230 -1.6889 2.00000 231 -1.6815 2.00000 232 -1.6789 2.00000 233 -1.6729 2.00000 234 -1.6428 2.00000 235 -1.5864 2.00000 236 -1.5775 2.00000 237 -1.4945 2.00000 238 -1.4530 2.00000 239 -1.4459 2.00000 240 -1.3694 2.00000 241 -1.3549 2.00000 242 -1.3367 2.00000 243 -1.3257 2.00000 244 -1.3126 2.00000 245 -1.3094 2.00000 246 -1.2758 2.00000 247 -1.2413 2.00000 248 -1.2304 2.00000 249 -1.2293 2.00000 250 -1.1828 2.00000 251 -1.1649 2.00000 252 -1.1427 2.00000 253 -1.1382 2.00000 254 -1.1170 2.00000 255 -1.1108 2.00000 256 -1.0928 2.00000 257 -1.0872 2.00000 258 -1.0867 2.00000 259 -1.0776 2.00000 260 -1.0478 2.00000 261 -1.0366 2.00000 262 -1.0264 2.00000 263 -1.0136 2.00000 264 -1.0070 2.00000 265 -0.9935 2.00000 266 -0.9868 2.00000 267 -0.9472 2.00000 268 -0.9307 2.00000 269 -0.9265 2.00000 270 -0.8962 2.00000 271 -0.8869 2.00000 272 -0.8439 2.00000 273 -0.8391 2.00000 274 -0.8306 2.00000 275 -0.7680 2.00000 276 -0.7305 2.00000 277 -0.7302 2.00000 278 -0.7181 2.00000 279 -0.5335 2.00000 280 -0.5118 2.00000 281 4.9965 0.00000 282 5.2044 0.00000 283 5.9561 0.00000 284 5.9886 0.00000 285 6.0711 0.00000 286 6.2039 0.00000 287 6.3614 0.00000 288 6.5381 0.00000 289 6.5407 0.00000 290 6.5969 0.00000 291 6.7968 0.00000 292 6.8057 0.00000 293 6.8358 0.00000 294 6.9442 0.00000 295 7.0657 0.00000 296 7.0896 0.00000 297 7.1476 0.00000 298 7.1485 0.00000 299 7.1802 0.00000 300 7.3256 0.00000 301 7.3727 0.00000 302 7.4137 0.00000 303 7.4844 0.00000 304 7.5295 0.00000 305 7.5738 0.00000 306 7.5767 0.00000 307 7.6313 0.00000 308 7.6695 0.00000 309 7.7183 0.00000 310 7.7929 0.00000 311 7.8127 0.00000 312 7.8179 0.00000 313 7.8329 0.00000 314 7.8559 0.00000 315 7.8730 0.00000 316 7.9246 0.00000 317 7.9876 0.00000 318 8.0315 0.00000 319 8.0347 0.00000 320 8.0675 0.00000 321 8.1227 0.00000 322 8.1319 0.00000 323 8.1854 0.00000 324 8.1930 0.00000 325 8.2653 0.00000 326 8.2708 0.00000 327 8.3094 0.00000 328 8.3405 0.00000 329 8.3558 0.00000 330 8.3688 0.00000 331 8.3740 0.00000 332 8.4786 0.00000 333 8.5230 0.00000 334 8.5412 0.00000 335 8.5506 0.00000 336 8.5845 0.00000 337 8.5869 0.00000 338 8.6475 0.00000 339 8.6477 0.00000 340 8.6623 0.00000 341 8.6775 0.00000 342 8.7242 0.00000 343 8.7254 0.00000 344 8.7390 0.00000 345 8.8371 0.00000 346 8.8393 0.00000 347 8.8618 0.00000 348 8.8624 0.00000 349 8.9051 0.00000 350 8.9305 0.00000 351 8.9780 0.00000 352 8.9936 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2700 2.00000 2 -28.2700 2.00000 3 -27.9245 2.00000 4 -27.9245 2.00000 5 -27.8288 2.00000 6 -27.8288 2.00000 7 -27.8227 2.00000 8 -27.8227 2.00000 9 -23.5748 2.00000 10 -23.5675 2.00000 11 -23.5117 2.00000 12 -23.5072 2.00000 13 -23.2904 2.00000 14 -23.2839 2.00000 15 -23.2283 2.00000 16 -23.2247 2.00000 17 -20.0980 2.00000 18 -20.0679 2.00000 19 -20.0404 2.00000 20 -19.9908 2.00000 21 -19.9484 2.00000 22 -19.9352 2.00000 23 -19.9281 2.00000 24 -19.9265 2.00000 25 -19.8439 2.00000 26 -19.8392 2.00000 27 -19.8343 2.00000 28 -19.8322 2.00000 29 -19.7394 2.00000 30 -19.7393 2.00000 31 -19.7143 2.00000 32 -19.7122 2.00000 33 -19.6902 2.00000 34 -19.6872 2.00000 35 -19.6840 2.00000 36 -19.6599 2.00000 37 -19.4310 2.00000 38 -19.4050 2.00000 39 -19.3893 2.00000 40 -19.3846 2.00000 41 -19.3434 2.00000 42 -19.3339 2.00000 43 -19.3264 2.00000 44 -19.3259 2.00000 45 -19.3035 2.00000 46 -19.2941 2.00000 47 -19.2546 2.00000 48 -19.2307 2.00000 49 -19.2124 2.00000 50 -19.1837 2.00000 51 -19.1313 2.00000 52 -19.1193 2.00000 53 -19.1142 2.00000 54 -19.0974 2.00000 55 -19.0527 2.00000 56 -19.0506 2.00000 57 -19.0444 2.00000 58 -19.0279 2.00000 59 -18.9946 2.00000 60 -18.9722 2.00000 61 -18.9362 2.00000 62 -18.9110 2.00000 63 -13.5501 2.00000 64 -13.5499 2.00000 65 -13.0074 2.00000 66 -13.0071 2.00000 67 -12.9452 2.00000 68 -12.9449 2.00000 69 -12.8709 2.00000 70 -12.8708 2.00000 71 -11.7722 2.00000 72 -11.7719 2.00000 73 -11.7686 2.00000 74 -11.7681 2.00000 75 -11.7455 2.00000 76 -11.7453 2.00000 77 -11.4554 2.00000 78 -11.4554 2.00000 79 -11.4275 2.00000 80 -11.4272 2.00000 81 -11.4166 2.00000 82 -11.4163 2.00000 83 -11.3995 2.00000 84 -11.3993 2.00000 85 -11.3693 2.00000 86 -11.3692 2.00000 87 -11.3407 2.00000 88 -11.3406 2.00000 89 -11.3141 2.00000 90 -11.3138 2.00000 91 -11.3123 2.00000 92 -11.3122 2.00000 93 -11.3001 2.00000 94 -11.3000 2.00000 95 -9.5782 2.00000 96 -9.3927 2.00000 97 -9.3724 2.00000 98 -9.3110 2.00000 99 -9.2038 2.00000 100 -9.1262 2.00000 101 -9.0985 2.00000 102 -8.9324 2.00000 103 -8.0838 2.00000 104 -8.0680 2.00000 105 -7.9983 2.00000 106 -7.8969 2.00000 107 -7.8825 2.00000 108 -7.8211 2.00000 109 -7.7894 2.00000 110 -7.7668 2.00000 111 -7.7541 2.00000 112 -7.7331 2.00000 113 -7.6735 2.00000 114 -7.6270 2.00000 115 -7.6120 2.00000 116 -7.5856 2.00000 117 -7.5678 2.00000 118 -7.5430 2.00000 119 -7.4961 2.00000 120 -7.4741 2.00000 121 -7.4408 2.00000 122 -7.3486 2.00000 123 -7.3423 2.00000 124 -7.2658 2.00000 125 -7.2343 2.00000 126 -7.1250 2.00000 127 -7.0559 2.00000 128 -7.0391 2.00000 129 -6.9114 2.00000 130 -6.8811 2.00000 131 -6.8468 2.00000 132 -6.8129 2.00000 133 -6.7352 2.00000 134 -6.7144 2.00000 135 -6.7026 2.00000 136 -6.7005 2.00000 137 -6.5407 2.00000 138 -6.5155 2.00000 139 -6.4882 2.00000 140 -6.4840 2.00000 141 -6.4480 2.00000 142 -6.3386 2.00000 143 -6.3200 2.00000 144 -6.3162 2.00000 145 -6.1212 2.00000 146 -6.1077 2.00000 147 -5.9124 2.00000 148 -5.8944 2.00000 149 -5.5151 2.00000 150 -5.4803 2.00000 151 -5.3444 2.00000 152 -5.3369 2.00000 153 -5.1220 2.00000 154 -5.1175 2.00000 155 -5.0518 2.00000 156 -5.0122 2.00000 157 -4.9151 2.00000 158 -4.9017 2.00000 159 -4.7070 2.00000 160 -4.6968 2.00000 161 -4.6839 2.00000 162 -4.6624 2.00000 163 -4.5936 2.00000 164 -4.5867 2.00000 165 -4.4919 2.00000 166 -4.4621 2.00000 167 -4.4265 2.00000 168 -4.3912 2.00000 169 -3.9460 2.00000 170 -3.9423 2.00000 171 -3.8745 2.00000 172 -3.7637 2.00000 173 -3.7598 2.00000 174 -3.7470 2.00000 175 -3.6498 2.00000 176 -3.6131 2.00000 177 -3.5455 2.00000 178 -3.5088 2.00000 179 -3.4956 2.00000 180 -3.4917 2.00000 181 -3.4828 2.00000 182 -3.3909 2.00000 183 -3.3801 2.00000 184 -3.3796 2.00000 185 -3.3514 2.00000 186 -3.3227 2.00000 187 -3.3201 2.00000 188 -3.2881 2.00000 189 -3.2657 2.00000 190 -3.2433 2.00000 191 -3.2286 2.00000 192 -3.2066 2.00000 193 -3.1825 2.00000 194 -3.1001 2.00000 195 -3.0992 2.00000 196 -3.0891 2.00000 197 -3.0302 2.00000 198 -3.0202 2.00000 199 -2.9593 2.00000 200 -2.9538 2.00000 201 -2.9005 2.00000 202 -2.8911 2.00000 203 -2.8258 2.00000 204 -2.8071 2.00000 205 -2.7877 2.00000 206 -2.7627 2.00000 207 -2.7247 2.00000 208 -2.7137 2.00000 209 -2.5646 2.00000 210 -2.5360 2.00000 211 -2.4574 2.00000 212 -2.4354 2.00000 213 -2.4004 2.00000 214 -2.3942 2.00000 215 -2.3763 2.00000 216 -2.3383 2.00000 217 -2.3236 2.00000 218 -2.2063 2.00000 219 -2.1947 2.00000 220 -2.1313 2.00000 221 -2.1146 2.00000 222 -2.1013 2.00000 223 -2.0639 2.00000 224 -1.9792 2.00000 225 -1.9757 2.00000 226 -1.9685 2.00000 227 -1.9638 2.00000 228 -1.9405 2.00000 229 -1.7025 2.00000 230 -1.6845 2.00000 231 -1.6798 2.00000 232 -1.6754 2.00000 233 -1.6591 2.00000 234 -1.6413 2.00000 235 -1.5925 2.00000 236 -1.5652 2.00000 237 -1.5045 2.00000 238 -1.4490 2.00000 239 -1.4473 2.00000 240 -1.3736 2.00000 241 -1.3567 2.00000 242 -1.3351 2.00000 243 -1.3242 2.00000 244 -1.3144 2.00000 245 -1.3041 2.00000 246 -1.2773 2.00000 247 -1.2698 2.00000 248 -1.2304 2.00000 249 -1.1985 2.00000 250 -1.1789 2.00000 251 -1.1735 2.00000 252 -1.1618 2.00000 253 -1.1456 2.00000 254 -1.1379 2.00000 255 -1.1271 2.00000 256 -1.0898 2.00000 257 -1.0854 2.00000 258 -1.0589 2.00000 259 -1.0474 2.00000 260 -1.0446 2.00000 261 -1.0184 2.00000 262 -1.0053 2.00000 263 -0.9970 2.00000 264 -0.9955 2.00000 265 -0.9930 2.00000 266 -0.9830 2.00000 267 -0.9806 2.00000 268 -0.9553 2.00000 269 -0.9125 2.00000 270 -0.9036 2.00000 271 -0.8794 2.00000 272 -0.8743 2.00000 273 -0.8335 2.00000 274 -0.8333 2.00000 275 -0.7966 2.00000 276 -0.7370 2.00000 277 -0.7234 2.00000 278 -0.6818 2.00000 279 -0.5348 2.00000 280 -0.5259 2.00000 281 5.1724 0.00000 282 5.4607 0.00000 283 5.5262 0.00000 284 5.6087 0.00000 285 6.1344 0.00000 286 6.1881 0.00000 287 6.3727 0.00000 288 6.5278 0.00000 289 6.5417 0.00000 290 6.6513 0.00000 291 6.8371 0.00000 292 6.8524 0.00000 293 6.9712 0.00000 294 7.0856 0.00000 295 7.1038 0.00000 296 7.1145 0.00000 297 7.1471 0.00000 298 7.2425 0.00000 299 7.2733 0.00000 300 7.2941 0.00000 301 7.3838 0.00000 302 7.4076 0.00000 303 7.4210 0.00000 304 7.5627 0.00000 305 7.5819 0.00000 306 7.5866 0.00000 307 7.6589 0.00000 308 7.6599 0.00000 309 7.6708 0.00000 310 7.7071 0.00000 311 7.7685 0.00000 312 7.8196 0.00000 313 7.8276 0.00000 314 7.8545 0.00000 315 7.9041 0.00000 316 7.9410 0.00000 317 7.9543 0.00000 318 7.9651 0.00000 319 8.0249 0.00000 320 8.0536 0.00000 321 8.0968 0.00000 322 8.1597 0.00000 323 8.1943 0.00000 324 8.1979 0.00000 325 8.2258 0.00000 326 8.2653 0.00000 327 8.2765 0.00000 328 8.2969 0.00000 329 8.3466 0.00000 330 8.3651 0.00000 331 8.3982 0.00000 332 8.4079 0.00000 333 8.4173 0.00000 334 8.5031 0.00000 335 8.5309 0.00000 336 8.5635 0.00000 337 8.5938 0.00000 338 8.6105 0.00000 339 8.6246 0.00000 340 8.6830 0.00000 341 8.6982 0.00000 342 8.7440 0.00000 343 8.7880 0.00000 344 8.8257 0.00000 345 8.8381 0.00000 346 8.8601 0.00000 347 8.8967 0.00000 348 8.9148 0.00000 349 8.9389 0.00000 350 8.9716 0.00000 351 8.9795 0.00000 352 9.0163 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2700 2.00000 2 -28.2700 2.00000 3 -27.9245 2.00000 4 -27.9245 2.00000 5 -27.8288 2.00000 6 -27.8288 2.00000 7 -27.8228 2.00000 8 -27.8227 2.00000 9 -23.5740 2.00000 10 -23.5682 2.00000 11 -23.5125 2.00000 12 -23.5064 2.00000 13 -23.2908 2.00000 14 -23.2835 2.00000 15 -23.2279 2.00000 16 -23.2251 2.00000 17 -20.0981 2.00000 18 -20.0681 2.00000 19 -20.0403 2.00000 20 -19.9891 2.00000 21 -19.9450 2.00000 22 -19.9362 2.00000 23 -19.9333 2.00000 24 -19.9263 2.00000 25 -19.8409 2.00000 26 -19.8382 2.00000 27 -19.8352 2.00000 28 -19.8342 2.00000 29 -19.7409 2.00000 30 -19.7383 2.00000 31 -19.7161 2.00000 32 -19.7100 2.00000 33 -19.6897 2.00000 34 -19.6876 2.00000 35 -19.6853 2.00000 36 -19.6588 2.00000 37 -19.4290 2.00000 38 -19.4052 2.00000 39 -19.3912 2.00000 40 -19.3850 2.00000 41 -19.3481 2.00000 42 -19.3300 2.00000 43 -19.3276 2.00000 44 -19.3243 2.00000 45 -19.3034 2.00000 46 -19.2934 2.00000 47 -19.2603 2.00000 48 -19.2229 2.00000 49 -19.2097 2.00000 50 -19.1872 2.00000 51 -19.1324 2.00000 52 -19.1197 2.00000 53 -19.1147 2.00000 54 -19.0969 2.00000 55 -19.0538 2.00000 56 -19.0495 2.00000 57 -19.0451 2.00000 58 -19.0271 2.00000 59 -18.9946 2.00000 60 -18.9721 2.00000 61 -18.9362 2.00000 62 -18.9113 2.00000 63 -13.5505 2.00000 64 -13.5496 2.00000 65 -13.0096 2.00000 66 -13.0048 2.00000 67 -12.9460 2.00000 68 -12.9439 2.00000 69 -12.8734 2.00000 70 -12.8684 2.00000 71 -11.7721 2.00000 72 -11.7719 2.00000 73 -11.7698 2.00000 74 -11.7670 2.00000 75 -11.7455 2.00000 76 -11.7452 2.00000 77 -11.4569 2.00000 78 -11.4536 2.00000 79 -11.4278 2.00000 80 -11.4247 2.00000 81 -11.4194 2.00000 82 -11.4171 2.00000 83 -11.4020 2.00000 84 -11.3955 2.00000 85 -11.3710 2.00000 86 -11.3683 2.00000 87 -11.3432 2.00000 88 -11.3382 2.00000 89 -11.3152 2.00000 90 -11.3135 2.00000 91 -11.3125 2.00000 92 -11.3111 2.00000 93 -11.3011 2.00000 94 -11.2990 2.00000 95 -9.5779 2.00000 96 -9.3919 2.00000 97 -9.3717 2.00000 98 -9.3031 2.00000 99 -9.2080 2.00000 100 -9.1298 2.00000 101 -9.1048 2.00000 102 -8.9277 2.00000 103 -8.0848 2.00000 104 -8.0668 2.00000 105 -8.0010 2.00000 106 -7.9049 2.00000 107 -7.8705 2.00000 108 -7.8078 2.00000 109 -7.7992 2.00000 110 -7.7922 2.00000 111 -7.7504 2.00000 112 -7.6983 2.00000 113 -7.6772 2.00000 114 -7.6551 2.00000 115 -7.6188 2.00000 116 -7.5906 2.00000 117 -7.5374 2.00000 118 -7.5245 2.00000 119 -7.5003 2.00000 120 -7.4746 2.00000 121 -7.4435 2.00000 122 -7.3701 2.00000 123 -7.3387 2.00000 124 -7.2802 2.00000 125 -7.2231 2.00000 126 -7.1176 2.00000 127 -7.0540 2.00000 128 -7.0278 2.00000 129 -6.9111 2.00000 130 -6.9036 2.00000 131 -6.8411 2.00000 132 -6.7791 2.00000 133 -6.7706 2.00000 134 -6.7629 2.00000 135 -6.6998 2.00000 136 -6.6660 2.00000 137 -6.5200 2.00000 138 -6.5115 2.00000 139 -6.4933 2.00000 140 -6.4861 2.00000 141 -6.4470 2.00000 142 -6.3408 2.00000 143 -6.3378 2.00000 144 -6.2996 2.00000 145 -6.1339 2.00000 146 -6.0919 2.00000 147 -5.9059 2.00000 148 -5.9059 2.00000 149 -5.5321 2.00000 150 -5.4237 2.00000 151 -5.3801 2.00000 152 -5.3339 2.00000 153 -5.1392 2.00000 154 -5.1065 2.00000 155 -5.0546 2.00000 156 -5.0057 2.00000 157 -4.9759 2.00000 158 -4.8361 2.00000 159 -4.7053 2.00000 160 -4.6919 2.00000 161 -4.6825 2.00000 162 -4.6696 2.00000 163 -4.6279 2.00000 164 -4.5700 2.00000 165 -4.4852 2.00000 166 -4.4698 2.00000 167 -4.4234 2.00000 168 -4.3964 2.00000 169 -3.9467 2.00000 170 -3.9347 2.00000 171 -3.8905 2.00000 172 -3.7832 2.00000 173 -3.7535 2.00000 174 -3.7195 2.00000 175 -3.6361 2.00000 176 -3.5998 2.00000 177 -3.5322 2.00000 178 -3.5276 2.00000 179 -3.5110 2.00000 180 -3.5015 2.00000 181 -3.4578 2.00000 182 -3.4252 2.00000 183 -3.3943 2.00000 184 -3.3594 2.00000 185 -3.3180 2.00000 186 -3.3175 2.00000 187 -3.3152 2.00000 188 -3.2818 2.00000 189 -3.2688 2.00000 190 -3.2452 2.00000 191 -3.2422 2.00000 192 -3.2018 2.00000 193 -3.1836 2.00000 194 -3.1180 2.00000 195 -3.1166 2.00000 196 -3.0973 2.00000 197 -3.0288 2.00000 198 -2.9982 2.00000 199 -2.9736 2.00000 200 -2.9401 2.00000 201 -2.8891 2.00000 202 -2.8851 2.00000 203 -2.8390 2.00000 204 -2.8129 2.00000 205 -2.7860 2.00000 206 -2.7424 2.00000 207 -2.7210 2.00000 208 -2.7081 2.00000 209 -2.5996 2.00000 210 -2.5180 2.00000 211 -2.4567 2.00000 212 -2.4314 2.00000 213 -2.4141 2.00000 214 -2.3857 2.00000 215 -2.3571 2.00000 216 -2.3541 2.00000 217 -2.3244 2.00000 218 -2.2031 2.00000 219 -2.1793 2.00000 220 -2.1423 2.00000 221 -2.1212 2.00000 222 -2.1137 2.00000 223 -2.0660 2.00000 224 -2.0023 2.00000 225 -1.9674 2.00000 226 -1.9609 2.00000 227 -1.9567 2.00000 228 -1.9552 2.00000 229 -1.6998 2.00000 230 -1.6886 2.00000 231 -1.6774 2.00000 232 -1.6723 2.00000 233 -1.6470 2.00000 234 -1.6411 2.00000 235 -1.5838 2.00000 236 -1.5659 2.00000 237 -1.4918 2.00000 238 -1.4542 2.00000 239 -1.4437 2.00000 240 -1.4060 2.00000 241 -1.3589 2.00000 242 -1.3420 2.00000 243 -1.3375 2.00000 244 -1.3310 2.00000 245 -1.3091 2.00000 246 -1.3006 2.00000 247 -1.2372 2.00000 248 -1.2332 2.00000 249 -1.1858 2.00000 250 -1.1763 2.00000 251 -1.1674 2.00000 252 -1.1587 2.00000 253 -1.1295 2.00000 254 -1.1130 2.00000 255 -1.0999 2.00000 256 -1.0813 2.00000 257 -1.0803 2.00000 258 -1.0762 2.00000 259 -1.0695 2.00000 260 -1.0508 2.00000 261 -1.0365 2.00000 262 -1.0248 2.00000 263 -1.0119 2.00000 264 -0.9942 2.00000 265 -0.9875 2.00000 266 -0.9706 2.00000 267 -0.9533 2.00000 268 -0.9385 2.00000 269 -0.9156 2.00000 270 -0.9057 2.00000 271 -0.8835 2.00000 272 -0.8778 2.00000 273 -0.8341 2.00000 274 -0.8332 2.00000 275 -0.8112 2.00000 276 -0.7466 2.00000 277 -0.7169 2.00000 278 -0.6869 2.00000 279 -0.5263 2.00000 280 -0.5249 2.00000 281 5.2656 0.00000 282 5.4685 0.00000 283 5.6875 0.00000 284 5.7234 0.00000 285 5.8049 0.00000 286 5.9266 0.00000 287 6.1401 0.00000 288 6.4272 0.00000 289 6.7444 0.00000 290 6.7689 0.00000 291 6.8964 0.00000 292 7.0047 0.00000 293 7.0258 0.00000 294 7.1014 0.00000 295 7.1183 0.00000 296 7.1357 0.00000 297 7.1707 0.00000 298 7.2131 0.00000 299 7.2543 0.00000 300 7.3500 0.00000 301 7.3838 0.00000 302 7.4808 0.00000 303 7.5263 0.00000 304 7.5322 0.00000 305 7.5520 0.00000 306 7.6111 0.00000 307 7.6455 0.00000 308 7.6700 0.00000 309 7.6730 0.00000 310 7.7708 0.00000 311 7.7846 0.00000 312 7.7957 0.00000 313 7.7998 0.00000 314 7.8757 0.00000 315 7.8830 0.00000 316 7.9140 0.00000 317 7.9663 0.00000 318 7.9958 0.00000 319 8.0045 0.00000 320 8.0270 0.00000 321 8.0546 0.00000 322 8.0998 0.00000 323 8.1229 0.00000 324 8.1647 0.00000 325 8.2104 0.00000 326 8.2182 0.00000 327 8.2382 0.00000 328 8.3009 0.00000 329 8.3378 0.00000 330 8.3725 0.00000 331 8.3933 0.00000 332 8.4279 0.00000 333 8.4610 0.00000 334 8.5085 0.00000 335 8.5296 0.00000 336 8.5484 0.00000 337 8.5885 0.00000 338 8.5976 0.00000 339 8.6368 0.00000 340 8.6496 0.00000 341 8.6895 0.00000 342 8.6957 0.00000 343 8.7192 0.00000 344 8.8194 0.00000 345 8.8198 0.00000 346 8.9120 0.00000 347 8.9269 0.00000 348 8.9378 0.00000 349 8.9885 0.00000 350 8.9922 0.00000 351 9.0305 0.00000 352 9.0371 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.117 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.553 -0.000 -0.000 -0.000 -0.001 -0.000 -16.804 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.802 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.023 0.000 0.011 0.023 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.064 0.012 0.000 -0.057 -0.000 0.000 0.000 -0.000 -0.002 0.001 0.000 0.000 3.197 0.000 0.000 -1.195 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.010 0.064 0.000 3.045 -0.040 0.000 -1.073 0.040 0.000 0.000 0.028 -0.013 -0.005 -0.023 0.012 0.000 -0.040 3.199 0.000 0.041 -1.208 0.000 0.000 -0.017 -0.011 -0.008 0.000 0.000 -1.195 0.000 0.000 1.205 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.011 -0.057 0.000 -1.073 0.041 0.000 1.111 -0.041 0.000 0.000 -0.023 0.013 0.004 0.023 -0.000 0.000 0.040 -1.208 0.000 -0.041 1.228 0.000 0.000 0.013 0.009 0.009 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.028 -0.017 0.000 -0.023 0.013 0.000 0.000 0.006 0.001 -0.002 -0.000 -0.002 0.000 -0.013 -0.011 0.000 0.013 0.009 0.000 0.000 0.001 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.008 0.000 0.004 0.009 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2907441 Edisp (eV): -12.29635 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.71594 1126.71594 1126.71594 Ewald -5156.67632 -8222.35486 -7111.61641 0.00001 -0.00013 387.31076 Hartree 6046.91720 3992.67153 4423.36083 0.00000 0.00000 273.41253 E(xc) -2508.51304 -2513.35918 -2509.45513 0.00003 0.00000 1.11511 Local -9144.97138 -4248.24617 -5563.86881 0.00025 0.00002 -644.95650 n-local -683.61531 -693.29275 -682.65144 0.00286 -0.00290 -2.40681 augment 156.89325 170.82496 155.37603 -0.00050 -0.00001 -0.26896 Kinetic 10177.46880 10401.86239 10175.93680 0.06562 -0.00040 -14.52241 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99172 -14.98912 -13.73877 0.00000 -0.00000 0.45940 ------------------------------------------------------------------------------------- Total 0.22741 -0.16725 0.05905 0.00000 0.00000 0.14312 in kB 0.23775 -0.17485 0.06173 0.00000 0.00000 0.14962 external pressure = 0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.54 direct lattice vectors reciprocal lattice vectors 19.923364522 0.000000000 -0.247387235 0.050253357 -0.062344555 0.004915142 9.961682261 8.019946560 -0.123693618 0.000000000 0.124689110 0.000000000 -0.939237226 0.000000000 9.602942067 0.001294607 0.000000000 0.104261375 length of vectors 19.924900359 12.789447072 9.648764839 0.080227190 0.124689110 0.104269412 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.142E-05 0.547E+02 0.125E+03 -.101E-04 -.550E+02 0.518E+00 0.000E+00 0.314E+00 -.395E-03 0.189E-06 -.248E-05 0.125E+03 -.142E-05 -.547E+02 -.125E+03 0.101E-04 0.550E+02 -.518E+00 0.000E+00 -.314E+00 0.395E-03 -.189E-06 0.248E-05 -.142E+03 -.313E-05 0.645E+02 0.142E+03 0.194E-04 -.647E+02 0.518E+00 -.169E-20 0.126E+00 0.167E-02 -.151E-06 0.281E-02 0.142E+03 0.313E-05 -.645E+02 -.142E+03 -.194E-04 0.647E+02 -.518E+00 0.169E-20 -.126E+00 -.167E-02 0.151E-06 -.281E-02 -.342E+02 -.730E+02 -.647E+02 0.336E+02 0.724E+02 0.652E+02 0.507E+00 0.516E+00 -.369E+00 0.795E-03 -.535E-03 -.178E-02 0.342E+02 -.730E+02 0.647E+02 -.336E+02 0.724E+02 -.652E+02 -.507E+00 0.516E+00 0.369E+00 -.795E-03 -.535E-03 0.178E-02 0.342E+02 0.730E+02 0.647E+02 -.336E+02 -.724E+02 -.652E+02 -.507E+00 -.516E+00 0.369E+00 -.795E-03 0.535E-03 0.178E-02 -.342E+02 0.730E+02 -.647E+02 0.336E+02 -.724E+02 0.652E+02 0.507E+00 -.516E+00 -.369E+00 0.795E-03 0.535E-03 -.178E-02 -.781E-12 -.168E-13 -.224E-11 0.360E-12 0.125E-13 0.326E-12 -.207E-24 0.000E+00 0.000E+00 -.257E-13 -.543E-12 -.126E-11 0.138E-13 0.308E-13 0.110E-13 -.513E-13 0.254E-14 -.849E-13 0.595E-24 0.000E+00 -.103E-24 0.576E-12 0.866E-12 0.302E-12 -.420E-13 0.148E-13 0.876E-14 -.173E-12 -.155E-12 0.891E-13 0.140E-23 0.000E+00 0.000E+00 -.107E-11 -.410E-12 0.366E-12 0.959E-12 0.316E-11 0.228E-11 -.155E-12 0.174E-12 0.834E-13 -.145E-23 0.000E+00 0.000E+00 0.150E-12 0.473E-12 -.637E-12 -.302E+00 0.173E+00 0.936E+00 0.311E+00 -.279E-02 -.124E+01 -.131E-02 -.153E+00 0.293E+00 -.589E-04 0.166E-04 0.868E-03 0.302E+00 0.173E+00 -.936E+00 -.311E+00 -.279E-02 0.124E+01 0.131E-02 -.153E+00 -.293E+00 0.589E-04 0.166E-04 -.868E-03 0.302E+00 -.173E+00 -.936E+00 -.311E+00 0.279E-02 0.124E+01 0.131E-02 0.153E+00 -.293E+00 0.589E-04 -.166E-04 -.868E-03 -.302E+00 -.173E+00 0.936E+00 0.311E+00 0.279E-02 -.124E+01 -.131E-02 0.153E+00 0.293E+00 -.589E-04 -.166E-04 0.868E-03 -.527E+02 0.567E+01 -.723E+01 0.517E+02 -.762E+01 0.767E+01 0.943E+00 0.196E+01 -.470E+00 -.224E-02 -.259E-02 0.258E-02 0.527E+02 0.567E+01 0.723E+01 -.517E+02 -.762E+01 -.767E+01 -.943E+00 0.196E+01 0.470E+00 0.224E-02 -.259E-02 -.258E-02 0.527E+02 -.567E+01 0.723E+01 -.517E+02 0.762E+01 -.767E+01 -.943E+00 -.196E+01 0.470E+00 0.224E-02 0.259E-02 -.258E-02 -.527E+02 -.567E+01 -.723E+01 0.517E+02 0.762E+01 0.767E+01 0.943E+00 -.196E+01 -.470E+00 -.224E-02 0.259E-02 0.258E-02 0.542E+02 -.672E+01 0.113E+02 -.567E+02 0.835E+01 -.113E+02 0.256E+01 -.162E+01 0.465E-01 -.107E-02 -.182E-04 -.193E-02 -.542E+02 -.672E+01 -.113E+02 0.567E+02 0.835E+01 0.113E+02 -.256E+01 -.162E+01 -.465E-01 0.107E-02 -.183E-04 0.193E-02 -.542E+02 0.672E+01 -.113E+02 0.567E+02 -.835E+01 0.113E+02 -.256E+01 0.162E+01 -.465E-01 0.107E-02 0.182E-04 0.193E-02 0.542E+02 0.672E+01 0.113E+02 -.567E+02 -.835E+01 -.113E+02 0.256E+01 0.162E+01 0.465E-01 -.107E-02 0.183E-04 -.193E-02 0.744E+01 -.447E-06 -.541E+02 -.779E+01 0.107E-04 0.543E+02 0.350E+00 0.271E-19 -.231E+00 -.181E-02 -.143E-06 0.345E-02 -.744E+01 0.447E-06 0.541E+02 0.779E+01 -.107E-04 -.543E+02 -.350E+00 -.271E-19 0.231E+00 0.181E-02 0.143E-06 -.345E-02 0.358E+02 -.667E-06 0.710E+02 -.364E+02 0.746E-05 -.715E+02 0.585E+00 0.542E-19 0.469E+00 0.355E-02 -.121E-06 0.566E-02 -.358E+02 0.667E-06 -.710E+02 0.364E+02 -.746E-05 0.715E+02 -.585E+00 -.542E-19 -.469E+00 -.355E-02 0.121E-06 -.566E-02 0.209E+02 -.818E+02 0.321E+02 -.211E+02 0.820E+02 -.326E+02 0.246E+00 -.135E+00 0.401E+00 -.267E-02 -.482E-03 -.661E-03 -.209E+02 -.818E+02 -.321E+02 0.211E+02 0.820E+02 0.326E+02 -.246E+00 -.135E+00 -.401E+00 0.267E-02 -.482E-03 0.661E-03 -.209E+02 0.818E+02 -.321E+02 0.211E+02 -.820E+02 0.326E+02 -.246E+00 0.135E+00 -.401E+00 0.267E-02 0.482E-03 0.661E-03 0.209E+02 0.818E+02 0.321E+02 -.211E+02 -.820E+02 -.326E+02 0.246E+00 0.135E+00 0.401E+00 -.267E-02 0.482E-03 -.661E-03 0.216E+02 -.230E+03 0.102E+03 -.314E+02 0.266E+03 -.122E+03 0.989E+01 -.353E+02 0.203E+02 0.488E-04 -.252E-02 -.132E-02 -.216E+02 -.230E+03 -.102E+03 0.314E+02 0.266E+03 0.122E+03 -.989E+01 -.353E+02 -.203E+02 -.490E-04 -.252E-02 0.132E-02 -.216E+02 0.230E+03 -.102E+03 0.314E+02 -.266E+03 0.122E+03 -.989E+01 0.353E+02 -.203E+02 -.488E-04 0.252E-02 0.132E-02 0.216E+02 0.230E+03 0.102E+03 -.314E+02 -.266E+03 -.122E+03 0.989E+01 0.353E+02 0.203E+02 0.490E-04 0.252E-02 -.132E-02 0.113E+02 0.235E+03 0.111E+03 -.197E+02 -.271E+03 -.134E+03 0.842E+01 0.360E+02 0.224E+02 -.612E-03 0.135E-02 0.316E-02 -.113E+02 0.235E+03 -.111E+03 0.197E+02 -.271E+03 0.134E+03 -.842E+01 0.360E+02 -.224E+02 0.612E-03 0.135E-02 -.316E-02 -.113E+02 -.235E+03 -.111E+03 0.197E+02 0.271E+03 0.134E+03 -.842E+01 -.360E+02 -.224E+02 0.612E-03 -.135E-02 -.316E-02 0.113E+02 -.235E+03 0.111E+03 -.197E+02 0.271E+03 -.134E+03 0.842E+01 -.360E+02 0.224E+02 -.612E-03 -.135E-02 0.316E-02 0.366E+02 0.172E+02 -.234E+03 -.509E+02 -.193E+02 0.275E+03 0.143E+02 0.210E+01 -.409E+02 0.809E-04 0.162E-03 -.206E-02 -.366E+02 0.172E+02 0.234E+03 0.509E+02 -.193E+02 -.275E+03 -.143E+02 0.210E+01 0.409E+02 -.811E-04 0.162E-03 0.206E-02 -.366E+02 -.172E+02 0.234E+03 0.509E+02 0.193E+02 -.275E+03 -.143E+02 -.210E+01 0.409E+02 -.809E-04 -.162E-03 0.206E-02 0.366E+02 -.172E+02 -.234E+03 -.509E+02 0.193E+02 0.275E+03 0.143E+02 -.210E+01 -.409E+02 0.811E-04 -.162E-03 -.206E-02 -.118E+02 -.203E+03 0.979E+02 0.339E+01 0.237E+03 -.114E+03 0.844E+01 -.340E+02 0.163E+02 -.676E-03 -.601E-02 0.275E-02 0.118E+02 -.203E+03 -.979E+02 -.339E+01 0.237E+03 0.114E+03 -.844E+01 -.340E+02 -.163E+02 0.676E-03 -.601E-02 -.275E-02 0.118E+02 0.203E+03 -.979E+02 -.339E+01 -.237E+03 0.114E+03 -.844E+01 0.340E+02 -.163E+02 0.676E-03 0.601E-02 -.275E-02 -.118E+02 0.203E+03 0.979E+02 0.339E+01 -.237E+03 -.114E+03 0.844E+01 0.340E+02 0.163E+02 -.676E-03 0.601E-02 0.275E-02 0.488E+01 0.193E+03 0.103E+03 -.152E+02 -.225E+03 -.119E+03 0.104E+02 0.320E+02 0.159E+02 0.521E-03 0.202E-02 -.152E-02 -.488E+01 0.193E+03 -.103E+03 0.152E+02 -.225E+03 0.119E+03 -.104E+02 0.320E+02 -.159E+02 -.521E-03 0.202E-02 0.152E-02 -.488E+01 -.193E+03 -.103E+03 0.152E+02 0.225E+03 0.119E+03 -.104E+02 -.320E+02 -.159E+02 -.521E-03 -.202E-02 0.152E-02 0.488E+01 -.193E+03 0.103E+03 -.152E+02 0.225E+03 -.119E+03 0.104E+02 -.320E+02 0.159E+02 0.521E-03 -.202E-02 -.152E-02 0.234E+02 -.176E+02 -.224E+03 -.360E+02 0.196E+02 0.263E+03 0.127E+02 -.190E+01 -.390E+02 -.126E-02 -.238E-03 0.489E-02 -.234E+02 -.176E+02 0.224E+03 0.360E+02 0.196E+02 -.263E+03 -.127E+02 -.190E+01 0.390E+02 0.126E-02 -.238E-03 -.489E-02 -.234E+02 0.176E+02 0.224E+03 0.360E+02 -.196E+02 -.263E+03 -.127E+02 0.190E+01 0.390E+02 0.126E-02 0.238E-03 -.489E-02 0.234E+02 0.176E+02 -.224E+03 -.360E+02 -.196E+02 0.263E+03 0.127E+02 0.190E+01 -.390E+02 -.126E-02 0.238E-03 0.489E-02 -.246E+03 -.466E+02 -.142E+02 0.286E+03 0.530E+02 0.184E+02 -.403E+02 -.634E+01 -.416E+01 -.298E-02 -.112E-02 -.478E-03 0.246E+03 -.466E+02 0.142E+02 -.286E+03 0.530E+02 -.184E+02 0.403E+02 -.634E+01 0.416E+01 0.298E-02 -.112E-02 0.478E-03 0.246E+03 0.466E+02 0.142E+02 -.286E+03 -.530E+02 -.184E+02 0.403E+02 0.634E+01 0.416E+01 0.298E-02 0.112E-02 0.478E-03 -.246E+03 0.466E+02 -.142E+02 0.286E+03 -.530E+02 0.184E+02 -.403E+02 0.634E+01 -.416E+01 -.298E-02 0.112E-02 -.478E-03 -.281E+03 0.172E+02 -.117E+01 0.328E+03 -.191E+02 0.218E+01 -.470E+02 0.196E+01 -.104E+01 0.214E-02 0.346E-03 -.758E-04 0.281E+03 0.172E+02 0.117E+01 -.328E+03 -.191E+02 -.218E+01 0.470E+02 0.196E+01 0.104E+01 -.214E-02 0.346E-03 0.757E-04 0.281E+03 -.172E+02 0.117E+01 -.328E+03 0.191E+02 -.218E+01 0.470E+02 -.196E+01 0.104E+01 -.214E-02 -.346E-03 0.758E-04 -.281E+03 -.172E+02 -.117E+01 0.328E+03 0.191E+02 0.218E+01 -.470E+02 -.196E+01 -.104E+01 0.214E-02 -.346E-03 -.757E-04 -.126E+02 0.530E-05 -.124E+03 -.263E+01 0.220E-05 0.920E+02 0.153E+02 0.271E-19 0.317E+02 -.918E-02 0.701E-07 0.667E-02 0.126E+02 -.530E-05 0.124E+03 0.263E+01 -.220E-05 -.920E+02 -.153E+02 -.271E-19 -.317E+02 0.918E-02 -.701E-07 -.667E-02 -.739E+00 0.321E-05 -.110E+03 -.348E+01 -.452E-06 0.768E+02 0.423E+01 0.000E+00 0.330E+02 -.288E-02 0.448E-07 -.376E-03 0.739E+00 -.321E-05 0.110E+03 0.348E+01 0.452E-06 -.768E+02 -.423E+01 0.000E+00 -.330E+02 0.288E-02 -.448E-07 0.376E-03 0.278E+02 0.530E+02 -.220E+01 -.322E+02 -.211E+02 -.797E+01 0.435E+01 -.319E+02 0.102E+02 0.256E-03 0.356E-02 0.312E-02 -.278E+02 0.530E+02 0.220E+01 0.322E+02 -.211E+02 0.797E+01 -.435E+01 -.319E+02 -.102E+02 -.256E-03 0.356E-02 -.312E-02 -.278E+02 -.530E+02 0.220E+01 0.322E+02 0.211E+02 0.797E+01 -.435E+01 0.319E+02 -.102E+02 -.256E-03 -.356E-02 -.312E-02 0.278E+02 -.530E+02 -.220E+01 -.322E+02 0.211E+02 -.797E+01 0.435E+01 0.319E+02 0.102E+02 0.256E-03 -.356E-02 0.312E-02 0.199E+02 -.107E+03 0.156E+03 -.550E+02 0.101E+03 -.174E+03 0.352E+02 0.673E+01 0.182E+02 -.123E-02 -.375E-03 0.237E-02 -.199E+02 -.107E+03 -.156E+03 0.550E+02 0.101E+03 0.174E+03 -.352E+02 0.673E+01 -.182E+02 0.123E-02 -.375E-03 -.237E-02 -.199E+02 0.107E+03 -.156E+03 0.550E+02 -.101E+03 0.174E+03 -.352E+02 -.673E+01 -.182E+02 0.123E-02 0.375E-03 -.237E-02 0.199E+02 0.107E+03 0.156E+03 -.550E+02 -.101E+03 -.174E+03 0.352E+02 -.673E+01 0.182E+02 -.123E-02 0.375E-03 0.237E-02 0.213E+02 0.971E+02 0.125E+03 -.578E+02 -.840E+02 -.129E+03 0.365E+02 -.131E+02 0.453E+01 0.382E-02 0.379E-02 -.653E-02 -.213E+02 0.971E+02 -.125E+03 0.578E+02 -.840E+02 0.129E+03 -.365E+02 -.131E+02 -.453E+01 -.382E-02 0.379E-02 0.653E-02 -.213E+02 -.971E+02 -.125E+03 0.578E+02 0.840E+02 0.129E+03 -.365E+02 0.131E+02 -.453E+01 -.382E-02 -.379E-02 0.653E-02 0.213E+02 -.971E+02 0.125E+03 -.578E+02 0.840E+02 -.129E+03 0.365E+02 0.131E+02 0.453E+01 0.382E-02 -.379E-02 -.653E-02 -.172E+02 0.337E+02 -.281E+02 0.389E+02 -.118E+02 0.413E+02 -.216E+02 -.219E+02 -.132E+02 -.545E-03 -.126E-02 0.114E-02 0.172E+02 0.337E+02 0.281E+02 -.389E+02 -.118E+02 -.413E+02 0.216E+02 -.219E+02 0.132E+02 0.545E-03 -.126E-02 -.114E-02 0.172E+02 -.337E+02 0.281E+02 -.389E+02 0.118E+02 -.413E+02 0.216E+02 0.219E+02 0.132E+02 0.545E-03 0.126E-02 -.114E-02 -.172E+02 -.337E+02 -.281E+02 0.389E+02 0.118E+02 0.413E+02 -.216E+02 0.219E+02 -.132E+02 -.545E-03 0.126E-02 0.114E-02 0.354E+02 0.404E-05 -.537E+02 -.638E+02 -.106E-05 0.309E+02 0.284E+02 0.271E-19 0.228E+02 0.396E-02 0.477E-07 -.268E-02 -.354E+02 -.404E-05 0.537E+02 0.638E+02 0.106E-05 -.309E+02 -.284E+02 -.271E-19 -.228E+02 -.396E-02 -.477E-07 0.268E-02 -.742E+02 0.176E-05 -.339E+02 0.821E+02 0.102E-06 0.351E+02 -.790E+01 0.000E+00 -.113E+01 0.150E-03 -.186E-07 0.447E-03 0.742E+02 -.176E-05 0.339E+02 -.821E+02 -.102E-06 -.351E+02 0.790E+01 0.000E+00 0.113E+01 -.150E-03 0.186E-07 -.447E-03 0.282E+02 -.322E-07 -.956E+02 -.319E+02 0.437E-06 0.103E+03 0.371E+01 0.000E+00 -.763E+01 0.182E-04 -.119E-07 0.382E-04 -.282E+02 0.322E-07 0.956E+02 0.319E+02 -.437E-06 -.103E+03 -.371E+01 0.000E+00 0.763E+01 -.182E-04 0.119E-07 -.382E-04 -.539E+02 0.875E-06 -.392E+02 0.607E+02 0.404E-07 0.421E+02 -.681E+01 0.000E+00 -.286E+01 -.601E-03 0.481E-08 -.468E-03 0.539E+02 -.875E-06 0.392E+02 -.607E+02 -.404E-07 -.421E+02 0.681E+01 0.000E+00 0.286E+01 0.601E-03 -.481E-08 0.468E-03 0.483E+02 -.257E-06 -.897E+02 -.535E+02 0.150E-06 0.964E+02 0.522E+01 0.000E+00 -.665E+01 0.190E-03 0.215E-08 -.559E-03 -.483E+02 0.257E-06 0.897E+02 0.535E+02 -.150E-06 -.964E+02 -.522E+01 0.000E+00 0.665E+01 -.190E-03 -.215E-08 0.559E-03 -.349E+02 0.278E+02 -.495E+02 0.392E+02 -.298E+02 0.548E+02 -.431E+01 0.194E+01 -.524E+01 -.414E-03 0.387E-03 -.358E-03 0.349E+02 0.278E+02 0.495E+02 -.392E+02 -.298E+02 -.548E+02 0.431E+01 0.194E+01 0.524E+01 0.414E-03 0.388E-03 0.358E-03 0.349E+02 -.278E+02 0.495E+02 -.392E+02 0.298E+02 -.548E+02 0.431E+01 -.194E+01 0.524E+01 0.414E-03 -.387E-03 0.358E-03 -.349E+02 -.278E+02 -.495E+02 0.392E+02 0.298E+02 0.548E+02 -.431E+01 -.194E+01 -.524E+01 -.414E-03 -.388E-03 -.358E-03 0.424E+02 0.648E+02 0.194E+02 -.466E+02 -.709E+02 -.213E+02 0.425E+01 0.607E+01 0.190E+01 -.274E-03 0.233E-03 0.605E-04 -.424E+02 0.648E+02 -.194E+02 0.466E+02 -.709E+02 0.213E+02 -.425E+01 0.607E+01 -.190E+01 0.274E-03 0.233E-03 -.605E-04 -.424E+02 -.648E+02 -.194E+02 0.466E+02 0.709E+02 0.213E+02 -.425E+01 -.607E+01 -.190E+01 0.274E-03 -.233E-03 -.605E-04 0.424E+02 -.648E+02 0.194E+02 -.466E+02 0.709E+02 -.213E+02 0.425E+01 -.607E+01 0.190E+01 -.274E-03 -.233E-03 0.605E-04 -.628E+02 -.187E+02 0.469E+02 0.697E+02 0.184E+02 -.505E+02 -.697E+01 0.348E+00 0.359E+01 -.701E-04 -.292E-04 0.182E-03 0.628E+02 -.187E+02 -.469E+02 -.697E+02 0.184E+02 0.505E+02 0.697E+01 0.348E+00 -.359E+01 0.701E-04 -.292E-04 -.182E-03 0.628E+02 0.187E+02 -.469E+02 -.697E+02 -.184E+02 0.505E+02 0.697E+01 -.348E+00 -.359E+01 0.701E-04 0.292E-04 -.182E-03 -.628E+02 0.187E+02 0.469E+02 0.697E+02 -.184E+02 -.505E+02 -.697E+01 -.348E+00 0.359E+01 -.701E-04 0.292E-04 0.182E-03 -.193E+02 -.457E+02 -.241E+02 0.206E+02 0.493E+02 0.310E+02 -.130E+01 -.355E+01 -.689E+01 -.225E-03 -.220E-03 -.117E-03 0.193E+02 -.457E+02 0.241E+02 -.206E+02 0.493E+02 -.310E+02 0.130E+01 -.355E+01 0.689E+01 0.225E-03 -.220E-03 0.117E-03 0.193E+02 0.457E+02 0.241E+02 -.206E+02 -.493E+02 -.310E+02 0.130E+01 0.355E+01 0.689E+01 0.225E-03 0.220E-03 0.117E-03 -.193E+02 0.457E+02 -.241E+02 0.206E+02 -.493E+02 0.310E+02 -.130E+01 0.355E+01 -.689E+01 -.225E-03 0.220E-03 -.117E-03 -.536E+02 0.283E+02 0.654E+02 0.594E+02 -.291E+02 -.715E+02 -.572E+01 0.787E+00 0.608E+01 -.125E-03 0.312E-03 -.135E-03 0.536E+02 0.283E+02 -.654E+02 -.594E+02 -.291E+02 0.715E+02 0.572E+01 0.787E+00 -.608E+01 0.125E-03 0.312E-03 0.135E-03 0.536E+02 -.283E+02 -.654E+02 -.594E+02 0.291E+02 0.715E+02 0.572E+01 -.787E+00 -.608E+01 0.125E-03 -.312E-03 0.135E-03 -.536E+02 -.283E+02 0.654E+02 0.594E+02 0.291E+02 -.715E+02 -.572E+01 -.787E+00 0.608E+01 -.125E-03 -.312E-03 -.135E-03 -.292E+02 0.481E+02 -.232E+02 0.318E+02 -.519E+02 0.297E+02 -.251E+01 0.380E+01 -.647E+01 0.205E-03 0.299E-04 -.269E-03 0.292E+02 0.481E+02 0.232E+02 -.318E+02 -.519E+02 -.297E+02 0.251E+01 0.380E+01 0.647E+01 -.205E-03 0.299E-04 0.269E-03 0.292E+02 -.481E+02 0.232E+02 -.318E+02 0.519E+02 -.297E+02 0.251E+01 -.380E+01 0.647E+01 -.205E-03 -.299E-04 0.269E-03 -.292E+02 -.481E+02 -.232E+02 0.318E+02 0.519E+02 0.297E+02 -.251E+01 -.380E+01 -.647E+01 0.205E-03 -.299E-04 -.269E-03 -.280E+01 0.802E+02 -.233E+01 0.351E+01 -.879E+02 0.166E+01 -.737E+00 0.767E+01 0.660E+00 -.367E-04 -.822E-04 0.475E-04 0.280E+01 0.802E+02 0.233E+01 -.351E+01 -.879E+02 -.166E+01 0.737E+00 0.767E+01 -.660E+00 0.367E-04 -.822E-04 -.476E-04 0.280E+01 -.802E+02 0.233E+01 -.351E+01 0.879E+02 -.166E+01 0.737E+00 -.767E+01 -.660E+00 0.367E-04 0.822E-04 -.475E-04 -.280E+01 -.802E+02 -.233E+01 0.351E+01 0.879E+02 0.166E+01 -.737E+00 -.767E+01 0.660E+00 -.367E-04 0.822E-04 0.476E-04 0.467E+02 -.113E+02 0.215E+02 -.535E+02 0.131E+02 -.253E+02 0.679E+01 -.184E+01 0.380E+01 -.369E-03 0.148E-04 -.294E-04 -.467E+02 -.113E+02 -.215E+02 0.535E+02 0.131E+02 0.253E+02 -.679E+01 -.184E+01 -.380E+01 0.369E-03 0.149E-04 0.294E-04 -.467E+02 0.113E+02 -.215E+02 0.535E+02 -.131E+02 0.253E+02 -.679E+01 0.184E+01 -.380E+01 0.369E-03 -.148E-04 0.294E-04 0.467E+02 0.113E+02 0.215E+02 -.535E+02 -.131E+02 -.253E+02 0.679E+01 0.184E+01 0.380E+01 -.369E-03 -.149E-04 -.294E-04 -.593E+02 -.192E-07 0.155E+02 0.663E+02 -.125E-05 -.180E+02 -.707E+01 0.000E+00 0.248E+01 0.554E-03 0.260E-07 -.337E-03 0.593E+02 0.192E-07 -.155E+02 -.663E+02 0.125E-05 0.180E+02 0.707E+01 0.000E+00 -.248E+01 -.554E-03 -.260E-07 0.337E-03 0.133E+02 -.139E-06 -.802E+02 -.137E+02 -.101E-06 0.883E+02 0.409E+00 0.000E+00 -.813E+01 0.324E-04 0.168E-07 0.857E-03 -.133E+02 0.139E-06 0.802E+02 0.137E+02 0.101E-06 -.883E+02 -.409E+00 0.000E+00 0.813E+01 -.324E-04 -.168E-07 -.857E-03 ----------------------------------------------------------------------------------------------- 0.164E-10 -.118E-10 0.389E-09 -.238E-12 0.465E-12 -.540E-12 0.204E-13 -.118E-13 -.124E-13 0.547E-11 -.117E-10 -.259E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44728 -0.00000 3.86896 0.001174 -0.000000 -0.002917 5.53685 -0.00000 5.48660 -0.001174 -0.000000 0.002917 2.91542 -0.00000 8.87368 -0.000494 -0.000000 0.003979 16.06871 -0.00000 0.48187 0.000494 -0.000000 -0.003979 23.02793 4.92868 7.78059 -0.007809 -0.002111 0.011704 15.87956 4.92868 1.32758 0.007809 -0.002111 -0.011704 5.91788 3.09127 1.45127 0.007809 0.002111 -0.011704 13.06625 3.09127 7.90428 -0.007809 0.002111 0.011704 9.49206 -0.00000 4.67778 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.51122 4.00997 4.73962 -0.000000 -0.000000 -0.000000 14.47290 4.00997 4.61593 -0.000000 -0.000000 -0.000000 19.72443 4.01402 2.13060 0.008304 0.000449 -0.010483 19.18306 4.01402 6.97757 -0.008304 0.000449 0.010483 9.22138 4.00593 7.10126 -0.008304 -0.000449 0.010483 9.76275 4.00593 2.25429 0.008304 -0.000449 -0.010483 21.35257 5.27007 4.69827 0.011585 0.000667 -0.006731 17.55492 5.27007 4.40989 -0.011585 0.000667 0.006731 7.59324 2.74988 4.53359 -0.011585 -0.000667 0.006731 11.39089 2.74988 4.82197 0.011585 -0.000667 -0.006731 17.05623 2.75376 9.27032 -0.002328 -0.000800 0.023490 21.85126 2.75376 -0.16215 0.002328 -0.000800 -0.023490 11.88958 5.26619 -0.03846 0.002328 0.000800 -0.023490 7.09455 5.26619 9.39401 -0.002328 0.000800 0.023490 3.92842 -0.00000 2.53860 0.001592 -0.000000 0.007626 15.05571 -0.00000 6.81695 -0.001592 -0.000000 -0.007626 2.23635 -0.00000 5.76113 0.009974 -0.000000 0.015937 16.74777 -0.00000 3.59442 -0.009974 -0.000000 -0.015937 23.45920 6.22320 0.99832 -0.000346 0.003534 -0.012362 15.44829 6.22320 8.10984 0.000346 0.003534 0.012362 5.48661 1.79674 8.23354 0.000346 -0.003534 0.012362 13.49752 1.79674 1.12202 -0.000346 -0.003534 -0.012362 20.45332 3.86378 8.56510 0.002937 0.010920 -0.000675 18.45417 3.86378 0.54307 -0.002937 0.010920 0.000675 8.49249 4.15617 0.66676 -0.002937 -0.010920 0.000675 10.49164 4.15617 8.68880 0.002937 -0.010920 -0.000675 20.95155 4.16569 3.79945 -0.001576 0.003850 0.013804 17.95594 4.16569 5.30872 0.001576 0.003850 -0.013804 7.99426 3.85426 5.43241 0.001576 -0.003850 -0.013804 10.98987 3.85426 3.92314 -0.001576 -0.003850 0.013804 20.76739 5.07888 6.04022 0.002449 -0.003730 -0.001018 18.14010 5.07888 3.06795 -0.002449 -0.003730 0.001018 8.17842 2.94107 3.19164 -0.002449 0.003730 0.001018 10.80571 2.94107 6.16391 0.002449 0.003730 -0.001018 20.90847 6.58547 4.11305 0.008766 -0.003847 0.008466 17.99902 6.58547 4.99512 -0.008766 -0.003847 -0.008466 8.03734 1.43448 5.11881 -0.008766 0.003847 -0.008466 10.94679 1.43448 4.23674 0.008766 0.003847 0.008466 20.38871 1.45336 8.86567 0.005233 -0.009330 0.003089 18.51878 1.45336 0.24250 -0.005233 -0.009330 -0.003089 8.55710 6.56659 0.36619 -0.005233 0.009330 -0.003089 10.42703 6.56659 8.98936 0.005233 0.009330 0.003089 21.31620 2.95969 1.21390 -0.006978 0.002872 0.013600 17.59129 2.95969 7.89427 0.006978 0.002872 -0.013600 7.62961 5.06026 8.01796 0.006978 -0.002872 -0.013600 11.35452 5.06026 1.33759 -0.006978 -0.002872 0.013600 22.83971 5.34221 4.80644 -0.012340 -0.000592 0.001170 16.06778 5.34221 4.30173 0.012340 -0.000592 -0.001170 6.10609 2.67774 4.42542 0.012340 0.000592 -0.001170 12.87803 2.67774 4.93013 -0.012340 0.000592 0.001170 3.39745 2.68919 0.10295 0.013596 0.004735 0.004339 15.58668 2.68919 9.25261 -0.013596 0.004735 -0.004339 25.54836 5.33076 9.12891 -0.013596 -0.004735 -0.004339 13.35913 5.33076 -0.02075 0.013596 -0.004735 0.004339 0.77844 -0.00000 1.92542 0.002753 -0.000000 -0.014541 18.20569 -0.00000 7.43014 -0.002753 -0.000000 0.014541 10.00654 -0.00000 6.64028 0.005147 -0.000000 -0.012305 8.97759 -0.00000 2.71528 -0.005147 -0.000000 0.012305 3.64818 2.72910 6.11431 -0.017010 0.000800 0.001713 15.33595 2.72910 3.24124 0.017010 0.000800 -0.001713 25.29763 5.29085 3.11755 0.017010 -0.000800 -0.001713 13.60986 5.29085 5.99062 -0.017010 -0.000800 0.001713 20.45598 5.83793 1.46803 0.010590 0.008291 -0.000288 18.45151 5.83793 7.64013 -0.010590 0.008291 0.000288 8.48983 2.18202 7.76383 -0.010590 -0.008291 0.000288 10.49430 2.18202 1.59173 0.010590 -0.008291 -0.000288 19.81926 2.17159 6.23070 0.005978 0.029041 0.006574 19.08823 2.17159 2.87747 -0.005978 0.029041 -0.006574 9.12655 5.84836 3.00116 -0.005978 -0.029041 -0.006574 9.85758 5.84836 6.35439 0.005978 -0.029041 0.006574 3.61318 3.00324 3.18949 0.002320 -0.020497 0.003332 15.37094 3.00324 6.16606 -0.002320 -0.020497 -0.003332 25.33263 5.01671 6.04237 -0.002320 0.020497 -0.003332 13.57487 5.01671 3.06580 0.002320 0.020497 0.003332 12.27218 -0.00000 7.94133 0.003517 -0.000000 -0.016039 6.71195 -0.00000 1.41423 -0.003517 -0.000000 0.016039 1.75033 -0.00000 2.08058 -0.028403 -0.000000 0.015627 17.23379 -0.00000 7.27497 0.028403 -0.000000 -0.015627 0.36474 -0.00000 2.80444 -0.010475 -0.000000 0.006296 18.61938 -0.00000 6.55112 0.010475 -0.000000 -0.006296 10.92144 -0.00000 7.04045 0.022319 -0.000000 0.029666 8.06269 -0.00000 2.31511 -0.022319 -0.000000 -0.029666 9.41104 -0.00000 7.40767 -0.002558 -0.000000 0.007183 9.57309 -0.00000 1.94788 0.002558 -0.000000 -0.007183 4.25741 2.42951 6.85616 0.012625 0.003191 0.003005 14.72671 2.42951 2.49939 -0.012625 0.003191 -0.003005 24.68840 5.59044 2.37570 -0.012625 -0.003191 -0.003005 14.21910 5.59044 6.73247 0.012625 -0.003191 0.003005 3.11086 1.92948 5.87788 0.006155 0.002335 0.002680 15.87327 1.92948 3.47768 -0.006155 0.002335 -0.002680 25.83495 6.09047 3.35398 -0.006155 -0.002335 -0.002680 13.07254 6.09047 5.75419 0.006155 -0.002335 0.002680 21.34541 5.79679 1.03763 -0.004843 -0.008038 -0.003926 17.56208 5.79679 8.07054 0.004843 -0.008038 0.003926 7.60040 2.22316 8.19424 0.004843 0.008038 0.003926 11.38373 2.22316 1.16132 -0.004843 0.008038 -0.003926 20.64122 6.28114 2.33189 -0.015947 -0.008694 0.004868 18.26627 6.28114 6.77628 0.015947 -0.008694 -0.004868 8.30458 1.73881 6.89997 0.015947 0.008694 -0.004868 10.67954 1.73881 2.45558 -0.015947 0.008694 0.004868 20.50092 2.07740 5.54053 0.009804 0.009864 -0.021929 18.40657 2.07740 3.56764 -0.009804 0.009864 0.021929 8.44489 5.94254 3.69133 -0.009804 -0.009864 0.021929 10.53924 5.94254 5.66422 0.009804 -0.009864 -0.021929 20.15557 1.69421 7.02776 0.007761 -0.017508 0.004833 18.75192 1.69421 2.08041 -0.007761 -0.017508 -0.004833 8.79024 6.32574 2.20411 -0.007761 0.017508 -0.004833 10.19389 6.32574 7.15145 0.007761 0.017508 0.004833 3.69863 2.02132 3.09920 -0.006336 0.019228 0.006469 15.28550 2.02132 6.25636 0.006336 0.019228 -0.006469 25.24718 5.99863 6.13266 0.006336 -0.019228 -0.006469 13.66031 5.99863 2.97550 -0.006336 -0.019228 0.006469 22.69650 3.21768 2.47122 -0.002450 -0.006262 -0.000733 16.21099 3.21768 6.63694 0.002450 -0.006262 0.000733 6.24931 4.80227 6.76064 0.002450 0.006262 0.000733 12.73482 4.80227 2.59492 -0.002450 0.006262 -0.000733 13.21830 -0.00000 7.64112 -0.007625 -0.000000 0.015842 5.76582 -0.00000 1.71443 0.007625 -0.000000 -0.015842 12.25010 -0.00000 8.92223 0.011457 -0.000000 -0.025951 6.73403 -0.00000 0.43332 -0.011457 -0.000000 0.025951 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8354050827 eV energy without entropy= -689.8354050827 energy(sigma->0) = -689.83540508 d Force = 0.1209425E-02[ 0.818E-03, 0.160E-02] d Energy = 0.1220282E-02-0.109E-04 d Force =-0.1507450E+01[-0.150E+01,-0.151E+01] d Ewald =-0.2384096E+01 0.877E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3059015E-02 (-0.2397835E+00) number of electron 560.0000012 magnetization augmentation part 35.0946387 magnetization free energy = -0.677535994248E+03 energy without entropy= -0.677535994248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4916087E-02 (-0.5724164E-02) number of electron 560.0000012 magnetization augmentation part 35.0872872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8605 0.8605 free energy = -0.677540910335E+03 energy without entropy= -0.677540910335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2163113E-03 (-0.1158598E-03) number of electron 560.0000012 magnetization augmentation part 35.0858777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 1.0105 1.7670 free energy = -0.677540694024E+03 energy without entropy= -0.677540694024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.6097452E-04 (-0.9937097E-04) number of electron 560.0000012 magnetization augmentation part 35.0863411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3282 2.1660 0.9094 0.9094 free energy = -0.677540633049E+03 energy without entropy= -0.677540633049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4373891E-05 (-0.1533733E-04) number of electron 560.0000012 magnetization augmentation part 35.0868001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 2.4330 1.0503 1.0503 0.8091 free energy = -0.677540628675E+03 energy without entropy= -0.677540628675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.4250105E-06 (-0.5447015E-05) number of electron 560.0000012 magnetization augmentation part 35.0868001 magnetization free energy = -0.677540628250E+03 energy without entropy= -0.677540628250E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5534 2 -35.5534 3 -35.1917 4 -35.1917 5 -35.1036 6 -35.1037 7 -35.1036 8 -35.1037 9 -39.1505 10 -39.2113 11 -39.0887 12 -39.0887 13 -39.0897 14 -39.0897 15 -39.0897 16 -39.0897 17 -95.1563 18 -95.1563 19 -95.1563 20 -95.1563 21 -94.8891 22 -94.8891 23 -94.8891 24 -94.8891 25 -93.9032 26 -93.9032 27 -93.3788 28 -93.3788 29 -93.2618 30 -93.2618 31 -93.2618 32 -93.2618 33 -74.4446 34 -74.4446 35 -74.4446 36 -74.4446 37 -74.6507 38 -74.6507 39 -74.6507 40 -74.6507 41 -74.6611 42 -74.6611 43 -74.6611 44 -74.6611 45 -74.8266 46 -74.8266 47 -74.8266 48 -74.8266 49 -74.6296 50 -74.6296 51 -74.6296 52 -74.6296 53 -74.5488 54 -74.5488 55 -74.5488 56 -74.5488 57 -74.7206 58 -74.7206 59 -74.7206 60 -74.7206 61 -74.2177 62 -74.2177 63 -74.2177 64 -74.2177 65 -75.2121 66 -75.2121 67 -74.9270 68 -74.9270 69 -75.1361 70 -75.1361 71 -75.1361 72 -75.1361 73 -74.8909 74 -74.8909 75 -74.8909 76 -74.8909 77 -75.3222 78 -75.3222 79 -75.3222 80 -75.3222 81 -75.1709 82 -75.1709 83 -75.1709 84 -75.1709 85 -75.0702 86 -75.0702 87 -38.7180 88 -38.7180 89 -39.1255 90 -39.1255 91 -38.0814 92 -38.0814 93 -39.0102 94 -39.0102 95 -38.2909 96 -38.2909 97 -38.2909 98 -38.2909 99 -38.6036 100 -38.6036 101 -38.6036 102 -38.6036 103 -38.2862 104 -38.2862 105 -38.2862 106 -38.2862 107 -38.5303 108 -38.5303 109 -38.5303 110 -38.5303 111 -39.0880 112 -39.0880 113 -39.0880 114 -39.0880 115 -38.7518 116 -38.7518 117 -38.7518 118 -38.7518 119 -38.6586 120 -38.6586 121 -38.6586 122 -38.6586 123 -38.5200 124 -38.5200 125 -38.5200 126 -38.5200 127 -38.5802 128 -38.5802 129 -38.7462 130 -38.7462 E-fermi : -0.2800 XC(G=0): -8.5144 alpha+bet : -7.6857 Fermi energy: -0.2799754493 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2691 2.00000 2 -28.2691 2.00000 3 -27.9243 2.00000 4 -27.9242 2.00000 5 -27.8314 2.00000 6 -27.8314 2.00000 7 -27.8254 2.00000 8 -27.8253 2.00000 9 -23.5813 2.00000 10 -23.5727 2.00000 11 -23.5164 2.00000 12 -23.5135 2.00000 13 -23.2848 2.00000 14 -23.2790 2.00000 15 -23.2237 2.00000 16 -23.2193 2.00000 17 -20.0981 2.00000 18 -20.0766 2.00000 19 -20.0311 2.00000 20 -20.0142 2.00000 21 -19.9566 2.00000 22 -19.9308 2.00000 23 -19.9293 2.00000 24 -19.9291 2.00000 25 -19.8480 2.00000 26 -19.8380 2.00000 27 -19.8373 2.00000 28 -19.8300 2.00000 29 -19.7471 2.00000 30 -19.7442 2.00000 31 -19.7096 2.00000 32 -19.7062 2.00000 33 -19.6961 2.00000 34 -19.6859 2.00000 35 -19.6829 2.00000 36 -19.6743 2.00000 37 -19.4394 2.00000 38 -19.4079 2.00000 39 -19.3900 2.00000 40 -19.3881 2.00000 41 -19.3417 2.00000 42 -19.3416 2.00000 43 -19.3366 2.00000 44 -19.3311 2.00000 45 -19.3187 2.00000 46 -19.3082 2.00000 47 -19.2470 2.00000 48 -19.2321 2.00000 49 -19.2122 2.00000 50 -19.1698 2.00000 51 -19.1292 2.00000 52 -19.1177 2.00000 53 -19.1136 2.00000 54 -19.0954 2.00000 55 -19.0487 2.00000 56 -19.0468 2.00000 57 -19.0378 2.00000 58 -19.0241 2.00000 59 -18.9955 2.00000 60 -18.9720 2.00000 61 -18.9361 2.00000 62 -18.9087 2.00000 63 -13.5523 2.00000 64 -13.5510 2.00000 65 -13.0077 2.00000 66 -13.0019 2.00000 67 -12.9517 2.00000 68 -12.9490 2.00000 69 -12.8725 2.00000 70 -12.8693 2.00000 71 -11.7698 2.00000 72 -11.7698 2.00000 73 -11.7680 2.00000 74 -11.7663 2.00000 75 -11.7429 2.00000 76 -11.7427 2.00000 77 -11.4566 2.00000 78 -11.4528 2.00000 79 -11.4273 2.00000 80 -11.4231 2.00000 81 -11.4204 2.00000 82 -11.4181 2.00000 83 -11.4019 2.00000 84 -11.3979 2.00000 85 -11.3737 2.00000 86 -11.3702 2.00000 87 -11.3452 2.00000 88 -11.3412 2.00000 89 -11.3182 2.00000 90 -11.3152 2.00000 91 -11.3142 2.00000 92 -11.3139 2.00000 93 -11.3037 2.00000 94 -11.3021 2.00000 95 -9.6223 2.00000 96 -9.4572 2.00000 97 -9.4172 2.00000 98 -9.2799 2.00000 99 -9.2519 2.00000 100 -9.0446 2.00000 101 -9.0319 2.00000 102 -8.8821 2.00000 103 -8.1338 2.00000 104 -8.0148 2.00000 105 -7.9142 2.00000 106 -7.8948 2.00000 107 -7.8668 2.00000 108 -7.8604 2.00000 109 -7.8047 2.00000 110 -7.7949 2.00000 111 -7.7664 2.00000 112 -7.6849 2.00000 113 -7.6748 2.00000 114 -7.6520 2.00000 115 -7.6253 2.00000 116 -7.5984 2.00000 117 -7.5780 2.00000 118 -7.5530 2.00000 119 -7.5082 2.00000 120 -7.5065 2.00000 121 -7.4255 2.00000 122 -7.3495 2.00000 123 -7.3452 2.00000 124 -7.2323 2.00000 125 -7.1613 2.00000 126 -7.1502 2.00000 127 -7.1244 2.00000 128 -7.0547 2.00000 129 -6.9466 2.00000 130 -6.9035 2.00000 131 -6.8112 2.00000 132 -6.8042 2.00000 133 -6.7648 2.00000 134 -6.7486 2.00000 135 -6.7043 2.00000 136 -6.6624 2.00000 137 -6.5671 2.00000 138 -6.5468 2.00000 139 -6.5392 2.00000 140 -6.4275 2.00000 141 -6.4110 2.00000 142 -6.4035 2.00000 143 -6.2767 2.00000 144 -6.2689 2.00000 145 -6.1214 2.00000 146 -6.1172 2.00000 147 -5.9301 2.00000 148 -5.8906 2.00000 149 -5.5350 2.00000 150 -5.4966 2.00000 151 -5.3543 2.00000 152 -5.3345 2.00000 153 -5.1311 2.00000 154 -5.0660 2.00000 155 -5.0624 2.00000 156 -5.0097 2.00000 157 -4.9955 2.00000 158 -4.8459 2.00000 159 -4.7410 2.00000 160 -4.7240 2.00000 161 -4.7131 2.00000 162 -4.6195 2.00000 163 -4.5938 2.00000 164 -4.5530 2.00000 165 -4.5198 2.00000 166 -4.4875 2.00000 167 -4.3371 2.00000 168 -4.3237 2.00000 169 -3.9518 2.00000 170 -3.8769 2.00000 171 -3.8521 2.00000 172 -3.8124 2.00000 173 -3.7873 2.00000 174 -3.7608 2.00000 175 -3.6736 2.00000 176 -3.6435 2.00000 177 -3.6351 2.00000 178 -3.6128 2.00000 179 -3.5682 2.00000 180 -3.5221 2.00000 181 -3.4328 2.00000 182 -3.4318 2.00000 183 -3.4290 2.00000 184 -3.4039 2.00000 185 -3.3644 2.00000 186 -3.3474 2.00000 187 -3.3213 2.00000 188 -3.2896 2.00000 189 -3.2871 2.00000 190 -3.2658 2.00000 191 -3.2065 2.00000 192 -3.1563 2.00000 193 -3.1428 2.00000 194 -3.1178 2.00000 195 -3.0858 2.00000 196 -3.0089 2.00000 197 -3.0050 2.00000 198 -2.9910 2.00000 199 -2.9715 2.00000 200 -2.9197 2.00000 201 -2.9044 2.00000 202 -2.8283 2.00000 203 -2.7809 2.00000 204 -2.7652 2.00000 205 -2.7595 2.00000 206 -2.7250 2.00000 207 -2.7081 2.00000 208 -2.6933 2.00000 209 -2.5744 2.00000 210 -2.5604 2.00000 211 -2.4666 2.00000 212 -2.4344 2.00000 213 -2.4310 2.00000 214 -2.4232 2.00000 215 -2.3517 2.00000 216 -2.3431 2.00000 217 -2.3288 2.00000 218 -2.2719 2.00000 219 -2.2544 2.00000 220 -2.1796 2.00000 221 -2.1080 2.00000 222 -2.1056 2.00000 223 -2.0929 2.00000 224 -1.9750 2.00000 225 -1.9717 2.00000 226 -1.9597 2.00000 227 -1.9420 2.00000 228 -1.9269 2.00000 229 -1.7178 2.00000 230 -1.7129 2.00000 231 -1.7058 2.00000 232 -1.6945 2.00000 233 -1.6601 2.00000 234 -1.6568 2.00000 235 -1.5741 2.00000 236 -1.5469 2.00000 237 -1.4650 2.00000 238 -1.4529 2.00000 239 -1.4442 2.00000 240 -1.3744 2.00000 241 -1.3441 2.00000 242 -1.3432 2.00000 243 -1.3339 2.00000 244 -1.3268 2.00000 245 -1.3079 2.00000 246 -1.2614 2.00000 247 -1.2530 2.00000 248 -1.2334 2.00000 249 -1.2312 2.00000 250 -1.2025 2.00000 251 -1.1713 2.00000 252 -1.1430 2.00000 253 -1.1397 2.00000 254 -1.1111 2.00000 255 -1.1097 2.00000 256 -1.0948 2.00000 257 -1.0768 2.00000 258 -1.0680 2.00000 259 -1.0651 2.00000 260 -1.0476 2.00000 261 -1.0251 2.00000 262 -1.0200 2.00000 263 -1.0084 2.00000 264 -1.0069 2.00000 265 -1.0056 2.00000 266 -0.9932 2.00000 267 -0.9389 2.00000 268 -0.9261 2.00000 269 -0.9037 2.00000 270 -0.8884 2.00000 271 -0.8438 2.00000 272 -0.8436 2.00000 273 -0.8415 2.00000 274 -0.8183 2.00000 275 -0.7450 2.00000 276 -0.7367 2.00000 277 -0.7310 2.00000 278 -0.7221 2.00000 279 -0.5299 2.00000 280 -0.5196 2.00000 281 4.4253 0.00000 282 5.5624 0.00000 283 5.7338 0.00000 284 6.0577 0.00000 285 6.1618 0.00000 286 6.3196 0.00000 287 6.3955 0.00000 288 6.4365 0.00000 289 6.5825 0.00000 290 6.6952 0.00000 291 6.7789 0.00000 292 6.8793 0.00000 293 6.9398 0.00000 294 6.9668 0.00000 295 7.1158 0.00000 296 7.1170 0.00000 297 7.1348 0.00000 298 7.2132 0.00000 299 7.3260 0.00000 300 7.4227 0.00000 301 7.4505 0.00000 302 7.4757 0.00000 303 7.5191 0.00000 304 7.5437 0.00000 305 7.5483 0.00000 306 7.5694 0.00000 307 7.5760 0.00000 308 7.6913 0.00000 309 7.7088 0.00000 310 7.7451 0.00000 311 7.7774 0.00000 312 7.7917 0.00000 313 7.8224 0.00000 314 7.9032 0.00000 315 7.9168 0.00000 316 7.9199 0.00000 317 7.9515 0.00000 318 7.9601 0.00000 319 7.9835 0.00000 320 8.0100 0.00000 321 8.0459 0.00000 322 8.0544 0.00000 323 8.1021 0.00000 324 8.1665 0.00000 325 8.2295 0.00000 326 8.2350 0.00000 327 8.2354 0.00000 328 8.2793 0.00000 329 8.3334 0.00000 330 8.3681 0.00000 331 8.4157 0.00000 332 8.4546 0.00000 333 8.4691 0.00000 334 8.4799 0.00000 335 8.4906 0.00000 336 8.5210 0.00000 337 8.5474 0.00000 338 8.5665 0.00000 339 8.6676 0.00000 340 8.6846 0.00000 341 8.6883 0.00000 342 8.7164 0.00000 343 8.7294 0.00000 344 8.7436 0.00000 345 8.7613 0.00000 346 8.8195 0.00000 347 8.8418 0.00000 348 8.8853 0.00000 349 8.9136 0.00000 350 8.9800 0.00000 351 8.9930 0.00000 352 9.0139 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2691 2.00000 2 -28.2691 2.00000 3 -27.9243 2.00000 4 -27.9243 2.00000 5 -27.8314 2.00000 6 -27.8314 2.00000 7 -27.8254 2.00000 8 -27.8254 2.00000 9 -23.5806 2.00000 10 -23.5734 2.00000 11 -23.5172 2.00000 12 -23.5127 2.00000 13 -23.2851 2.00000 14 -23.2787 2.00000 15 -23.2233 2.00000 16 -23.2197 2.00000 17 -20.0980 2.00000 18 -20.0760 2.00000 19 -20.0314 2.00000 20 -20.0156 2.00000 21 -19.9529 2.00000 22 -19.9333 2.00000 23 -19.9291 2.00000 24 -19.9288 2.00000 25 -19.8497 2.00000 26 -19.8392 2.00000 27 -19.8358 2.00000 28 -19.8302 2.00000 29 -19.7458 2.00000 30 -19.7454 2.00000 31 -19.7106 2.00000 32 -19.7060 2.00000 33 -19.6896 2.00000 34 -19.6893 2.00000 35 -19.6855 2.00000 36 -19.6730 2.00000 37 -19.4377 2.00000 38 -19.4082 2.00000 39 -19.3910 2.00000 40 -19.3897 2.00000 41 -19.3421 2.00000 42 -19.3419 2.00000 43 -19.3380 2.00000 44 -19.3298 2.00000 45 -19.3187 2.00000 46 -19.3053 2.00000 47 -19.2535 2.00000 48 -19.2289 2.00000 49 -19.2047 2.00000 50 -19.1756 2.00000 51 -19.1281 2.00000 52 -19.1178 2.00000 53 -19.1133 2.00000 54 -19.0961 2.00000 55 -19.0487 2.00000 56 -19.0469 2.00000 57 -19.0384 2.00000 58 -19.0234 2.00000 59 -18.9956 2.00000 60 -18.9718 2.00000 61 -18.9360 2.00000 62 -18.9089 2.00000 63 -13.5517 2.00000 64 -13.5516 2.00000 65 -13.0052 2.00000 66 -13.0047 2.00000 67 -12.9505 2.00000 68 -12.9502 2.00000 69 -12.8710 2.00000 70 -12.8706 2.00000 71 -11.7701 2.00000 72 -11.7697 2.00000 73 -11.7674 2.00000 74 -11.7668 2.00000 75 -11.7428 2.00000 76 -11.7427 2.00000 77 -11.4550 2.00000 78 -11.4548 2.00000 79 -11.4271 2.00000 80 -11.4269 2.00000 81 -11.4169 2.00000 82 -11.4168 2.00000 83 -11.4008 2.00000 84 -11.4006 2.00000 85 -11.3718 2.00000 86 -11.3717 2.00000 87 -11.3432 2.00000 88 -11.3431 2.00000 89 -11.3170 2.00000 90 -11.3167 2.00000 91 -11.3142 2.00000 92 -11.3140 2.00000 93 -11.3029 2.00000 94 -11.3028 2.00000 95 -9.6095 2.00000 96 -9.4917 2.00000 97 -9.4009 2.00000 98 -9.2897 2.00000 99 -9.2123 2.00000 100 -9.0980 2.00000 101 -8.9975 2.00000 102 -8.8895 2.00000 103 -8.1257 2.00000 104 -8.0159 2.00000 105 -7.9575 2.00000 106 -7.8712 2.00000 107 -7.8602 2.00000 108 -7.8506 2.00000 109 -7.8027 2.00000 110 -7.8021 2.00000 111 -7.7406 2.00000 112 -7.7361 2.00000 113 -7.6328 2.00000 114 -7.6286 2.00000 115 -7.6241 2.00000 116 -7.6119 2.00000 117 -7.5778 2.00000 118 -7.5710 2.00000 119 -7.5086 2.00000 120 -7.5013 2.00000 121 -7.4146 2.00000 122 -7.3620 2.00000 123 -7.3074 2.00000 124 -7.2471 2.00000 125 -7.1921 2.00000 126 -7.1552 2.00000 127 -7.1273 2.00000 128 -7.1160 2.00000 129 -6.8925 2.00000 130 -6.8742 2.00000 131 -6.8392 2.00000 132 -6.8043 2.00000 133 -6.7577 2.00000 134 -6.7101 2.00000 135 -6.7049 2.00000 136 -6.6611 2.00000 137 -6.6025 2.00000 138 -6.5679 2.00000 139 -6.5187 2.00000 140 -6.4285 2.00000 141 -6.4133 2.00000 142 -6.4030 2.00000 143 -6.2728 2.00000 144 -6.2707 2.00000 145 -6.1276 2.00000 146 -6.1090 2.00000 147 -5.9224 2.00000 148 -5.8989 2.00000 149 -5.5221 2.00000 150 -5.5052 2.00000 151 -5.3740 2.00000 152 -5.3312 2.00000 153 -5.1069 2.00000 154 -5.0939 2.00000 155 -5.0570 2.00000 156 -5.0043 2.00000 157 -4.9325 2.00000 158 -4.9033 2.00000 159 -4.7457 2.00000 160 -4.7400 2.00000 161 -4.6490 2.00000 162 -4.6276 2.00000 163 -4.5901 2.00000 164 -4.5760 2.00000 165 -4.5172 2.00000 166 -4.5066 2.00000 167 -4.3441 2.00000 168 -4.3207 2.00000 169 -3.9613 2.00000 170 -3.8920 2.00000 171 -3.8322 2.00000 172 -3.8108 2.00000 173 -3.7851 2.00000 174 -3.7512 2.00000 175 -3.6933 2.00000 176 -3.6777 2.00000 177 -3.6085 2.00000 178 -3.6001 2.00000 179 -3.5724 2.00000 180 -3.5438 2.00000 181 -3.4374 2.00000 182 -3.4292 2.00000 183 -3.4081 2.00000 184 -3.3910 2.00000 185 -3.3453 2.00000 186 -3.3453 2.00000 187 -3.3248 2.00000 188 -3.3179 2.00000 189 -3.2782 2.00000 190 -3.2612 2.00000 191 -3.2165 2.00000 192 -3.1384 2.00000 193 -3.1338 2.00000 194 -3.1052 2.00000 195 -3.0822 2.00000 196 -3.0481 2.00000 197 -3.0446 2.00000 198 -2.9993 2.00000 199 -2.9488 2.00000 200 -2.8979 2.00000 201 -2.8682 2.00000 202 -2.8560 2.00000 203 -2.7668 2.00000 204 -2.7650 2.00000 205 -2.7425 2.00000 206 -2.7299 2.00000 207 -2.7120 2.00000 208 -2.6969 2.00000 209 -2.5844 2.00000 210 -2.5527 2.00000 211 -2.4582 2.00000 212 -2.4555 2.00000 213 -2.4071 2.00000 214 -2.4027 2.00000 215 -2.3640 2.00000 216 -2.3394 2.00000 217 -2.3332 2.00000 218 -2.3107 2.00000 219 -2.2583 2.00000 220 -2.1524 2.00000 221 -2.1235 2.00000 222 -2.0940 2.00000 223 -2.0893 2.00000 224 -1.9809 2.00000 225 -1.9768 2.00000 226 -1.9537 2.00000 227 -1.9505 2.00000 228 -1.9338 2.00000 229 -1.7180 2.00000 230 -1.7141 2.00000 231 -1.6928 2.00000 232 -1.6846 2.00000 233 -1.6743 2.00000 234 -1.6265 2.00000 235 -1.5668 2.00000 236 -1.5649 2.00000 237 -1.4746 2.00000 238 -1.4741 2.00000 239 -1.4261 2.00000 240 -1.3708 2.00000 241 -1.3662 2.00000 242 -1.3418 2.00000 243 -1.3179 2.00000 244 -1.3137 2.00000 245 -1.3014 2.00000 246 -1.2747 2.00000 247 -1.2623 2.00000 248 -1.2477 2.00000 249 -1.2209 2.00000 250 -1.1876 2.00000 251 -1.1764 2.00000 252 -1.1500 2.00000 253 -1.1435 2.00000 254 -1.1399 2.00000 255 -1.1031 2.00000 256 -1.1013 2.00000 257 -1.0883 2.00000 258 -1.0590 2.00000 259 -1.0520 2.00000 260 -1.0347 2.00000 261 -1.0341 2.00000 262 -1.0143 2.00000 263 -1.0022 2.00000 264 -1.0003 2.00000 265 -0.9789 2.00000 266 -0.9619 2.00000 267 -0.9544 2.00000 268 -0.9396 2.00000 269 -0.9121 2.00000 270 -0.8989 2.00000 271 -0.8774 2.00000 272 -0.8445 2.00000 273 -0.8428 2.00000 274 -0.8134 2.00000 275 -0.7599 2.00000 276 -0.7368 2.00000 277 -0.7258 2.00000 278 -0.6876 2.00000 279 -0.5384 2.00000 280 -0.5278 2.00000 281 4.7806 0.00000 282 4.9312 0.00000 283 5.8484 0.00000 284 5.9257 0.00000 285 6.2080 0.00000 286 6.3878 0.00000 287 6.4026 0.00000 288 6.4830 0.00000 289 6.6427 0.00000 290 6.7506 0.00000 291 6.8911 0.00000 292 6.9675 0.00000 293 7.0223 0.00000 294 7.0344 0.00000 295 7.0360 0.00000 296 7.1619 0.00000 297 7.1836 0.00000 298 7.2888 0.00000 299 7.3068 0.00000 300 7.3156 0.00000 301 7.3844 0.00000 302 7.3947 0.00000 303 7.4883 0.00000 304 7.5373 0.00000 305 7.5608 0.00000 306 7.6183 0.00000 307 7.6401 0.00000 308 7.6468 0.00000 309 7.6654 0.00000 310 7.7163 0.00000 311 7.7370 0.00000 312 7.7687 0.00000 313 7.8013 0.00000 314 7.8169 0.00000 315 7.8563 0.00000 316 7.9048 0.00000 317 7.9190 0.00000 318 7.9794 0.00000 319 7.9891 0.00000 320 8.0211 0.00000 321 8.0528 0.00000 322 8.1170 0.00000 323 8.1207 0.00000 324 8.1597 0.00000 325 8.2203 0.00000 326 8.2277 0.00000 327 8.2634 0.00000 328 8.2719 0.00000 329 8.3297 0.00000 330 8.3360 0.00000 331 8.3494 0.00000 332 8.3925 0.00000 333 8.4385 0.00000 334 8.4687 0.00000 335 8.5344 0.00000 336 8.5510 0.00000 337 8.5513 0.00000 338 8.5922 0.00000 339 8.6444 0.00000 340 8.6901 0.00000 341 8.7105 0.00000 342 8.7205 0.00000 343 8.7362 0.00000 344 8.7556 0.00000 345 8.7686 0.00000 346 8.8160 0.00000 347 8.8749 0.00000 348 8.9159 0.00000 349 8.9193 0.00000 350 8.9511 0.00000 351 8.9739 0.00000 352 9.0120 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2691 2.00000 2 -28.2691 2.00000 3 -27.9243 2.00000 4 -27.9242 2.00000 5 -27.8314 2.00000 6 -27.8314 2.00000 7 -27.8254 2.00000 8 -27.8253 2.00000 9 -23.5799 2.00000 10 -23.5741 2.00000 11 -23.5179 2.00000 12 -23.5119 2.00000 13 -23.2856 2.00000 14 -23.2782 2.00000 15 -23.2229 2.00000 16 -23.2201 2.00000 17 -20.0983 2.00000 18 -20.0763 2.00000 19 -20.0310 2.00000 20 -20.0143 2.00000 21 -19.9491 2.00000 22 -19.9335 2.00000 23 -19.9326 2.00000 24 -19.9303 2.00000 25 -19.8523 2.00000 26 -19.8376 2.00000 27 -19.8355 2.00000 28 -19.8299 2.00000 29 -19.7468 2.00000 30 -19.7442 2.00000 31 -19.7130 2.00000 32 -19.7004 2.00000 33 -19.6937 2.00000 34 -19.6881 2.00000 35 -19.6866 2.00000 36 -19.6719 2.00000 37 -19.4362 2.00000 38 -19.4085 2.00000 39 -19.3915 2.00000 40 -19.3911 2.00000 41 -19.3463 2.00000 42 -19.3431 2.00000 43 -19.3360 2.00000 44 -19.3262 2.00000 45 -19.3194 2.00000 46 -19.3036 2.00000 47 -19.2594 2.00000 48 -19.2218 2.00000 49 -19.2003 2.00000 50 -19.1820 2.00000 51 -19.1292 2.00000 52 -19.1183 2.00000 53 -19.1123 2.00000 54 -19.0956 2.00000 55 -19.0486 2.00000 56 -19.0470 2.00000 57 -19.0390 2.00000 58 -19.0225 2.00000 59 -18.9957 2.00000 60 -18.9715 2.00000 61 -18.9360 2.00000 62 -18.9091 2.00000 63 -13.5523 2.00000 64 -13.5510 2.00000 65 -13.0075 2.00000 66 -13.0023 2.00000 67 -12.9513 2.00000 68 -12.9492 2.00000 69 -12.8727 2.00000 70 -12.8689 2.00000 71 -11.7703 2.00000 72 -11.7695 2.00000 73 -11.7673 2.00000 74 -11.7669 2.00000 75 -11.7429 2.00000 76 -11.7426 2.00000 77 -11.4564 2.00000 78 -11.4530 2.00000 79 -11.4270 2.00000 80 -11.4238 2.00000 81 -11.4210 2.00000 82 -11.4176 2.00000 83 -11.4025 2.00000 84 -11.3974 2.00000 85 -11.3734 2.00000 86 -11.3710 2.00000 87 -11.3454 2.00000 88 -11.3410 2.00000 89 -11.3185 2.00000 90 -11.3149 2.00000 91 -11.3146 2.00000 92 -11.3135 2.00000 93 -11.3038 2.00000 94 -11.3022 2.00000 95 -9.6228 2.00000 96 -9.4509 2.00000 97 -9.4078 2.00000 98 -9.2672 2.00000 99 -9.2561 2.00000 100 -9.0780 2.00000 101 -9.0626 2.00000 102 -8.8384 2.00000 103 -8.1275 2.00000 104 -8.0220 2.00000 105 -7.9304 2.00000 106 -7.9053 2.00000 107 -7.8587 2.00000 108 -7.8534 2.00000 109 -7.8138 2.00000 110 -7.7994 2.00000 111 -7.7658 2.00000 112 -7.6664 2.00000 113 -7.6524 2.00000 114 -7.6434 2.00000 115 -7.6213 2.00000 116 -7.6048 2.00000 117 -7.5726 2.00000 118 -7.5613 2.00000 119 -7.5080 2.00000 120 -7.4844 2.00000 121 -7.4109 2.00000 122 -7.3870 2.00000 123 -7.3548 2.00000 124 -7.2529 2.00000 125 -7.1512 2.00000 126 -7.1508 2.00000 127 -7.1293 2.00000 128 -7.0626 2.00000 129 -6.9831 2.00000 130 -6.9127 2.00000 131 -6.7735 2.00000 132 -6.7730 2.00000 133 -6.7660 2.00000 134 -6.7188 2.00000 135 -6.6810 2.00000 136 -6.6800 2.00000 137 -6.6096 2.00000 138 -6.5797 2.00000 139 -6.5221 2.00000 140 -6.4200 2.00000 141 -6.4140 2.00000 142 -6.3958 2.00000 143 -6.2806 2.00000 144 -6.2655 2.00000 145 -6.1369 2.00000 146 -6.0977 2.00000 147 -5.9147 2.00000 148 -5.9073 2.00000 149 -5.5538 2.00000 150 -5.4544 2.00000 151 -5.3957 2.00000 152 -5.3278 2.00000 153 -5.1285 2.00000 154 -5.0931 2.00000 155 -5.0230 2.00000 156 -5.0085 2.00000 157 -4.9609 2.00000 158 -4.8573 2.00000 159 -4.7856 2.00000 160 -4.7348 2.00000 161 -4.6685 2.00000 162 -4.6063 2.00000 163 -4.5915 2.00000 164 -4.5481 2.00000 165 -4.5316 2.00000 166 -4.5165 2.00000 167 -4.3482 2.00000 168 -4.3186 2.00000 169 -3.9771 2.00000 170 -3.8701 2.00000 171 -3.8526 2.00000 172 -3.8134 2.00000 173 -3.7785 2.00000 174 -3.7637 2.00000 175 -3.6666 2.00000 176 -3.6482 2.00000 177 -3.6404 2.00000 178 -3.5878 2.00000 179 -3.5720 2.00000 180 -3.5536 2.00000 181 -3.4653 2.00000 182 -3.4243 2.00000 183 -3.4099 2.00000 184 -3.3914 2.00000 185 -3.3602 2.00000 186 -3.3344 2.00000 187 -3.3211 2.00000 188 -3.3047 2.00000 189 -3.2713 2.00000 190 -3.2583 2.00000 191 -3.2156 2.00000 192 -3.1686 2.00000 193 -3.1422 2.00000 194 -3.1046 2.00000 195 -3.0651 2.00000 196 -3.0370 2.00000 197 -3.0235 2.00000 198 -2.9760 2.00000 199 -2.9649 2.00000 200 -2.8934 2.00000 201 -2.8810 2.00000 202 -2.8273 2.00000 203 -2.7722 2.00000 204 -2.7650 2.00000 205 -2.7638 2.00000 206 -2.7286 2.00000 207 -2.7218 2.00000 208 -2.6837 2.00000 209 -2.5973 2.00000 210 -2.5447 2.00000 211 -2.4842 2.00000 212 -2.4405 2.00000 213 -2.3968 2.00000 214 -2.3934 2.00000 215 -2.3845 2.00000 216 -2.3390 2.00000 217 -2.3372 2.00000 218 -2.2587 2.00000 219 -2.2448 2.00000 220 -2.1952 2.00000 221 -2.1012 2.00000 222 -2.0998 2.00000 223 -2.0982 2.00000 224 -1.9868 2.00000 225 -1.9867 2.00000 226 -1.9726 2.00000 227 -1.9469 2.00000 228 -1.9285 2.00000 229 -1.7156 2.00000 230 -1.7068 2.00000 231 -1.6891 2.00000 232 -1.6873 2.00000 233 -1.6791 2.00000 234 -1.6258 2.00000 235 -1.5719 2.00000 236 -1.5590 2.00000 237 -1.4637 2.00000 238 -1.4568 2.00000 239 -1.4556 2.00000 240 -1.3934 2.00000 241 -1.3720 2.00000 242 -1.3307 2.00000 243 -1.3297 2.00000 244 -1.3219 2.00000 245 -1.2928 2.00000 246 -1.2901 2.00000 247 -1.2390 2.00000 248 -1.2242 2.00000 249 -1.2199 2.00000 250 -1.1961 2.00000 251 -1.1820 2.00000 252 -1.1503 2.00000 253 -1.1485 2.00000 254 -1.1295 2.00000 255 -1.0967 2.00000 256 -1.0818 2.00000 257 -1.0795 2.00000 258 -1.0721 2.00000 259 -1.0634 2.00000 260 -1.0522 2.00000 261 -1.0402 2.00000 262 -1.0381 2.00000 263 -0.9973 2.00000 264 -0.9816 2.00000 265 -0.9710 2.00000 266 -0.9631 2.00000 267 -0.9609 2.00000 268 -0.9263 2.00000 269 -0.8976 2.00000 270 -0.8878 2.00000 271 -0.8822 2.00000 272 -0.8707 2.00000 273 -0.8427 2.00000 274 -0.8151 2.00000 275 -0.7562 2.00000 276 -0.7434 2.00000 277 -0.7240 2.00000 278 -0.6933 2.00000 279 -0.5352 2.00000 280 -0.5219 2.00000 281 4.9764 0.00000 282 5.1254 0.00000 283 5.2057 0.00000 284 5.7377 0.00000 285 6.3232 0.00000 286 6.3748 0.00000 287 6.5868 0.00000 288 6.6689 0.00000 289 6.7717 0.00000 290 6.8213 0.00000 291 6.8568 0.00000 292 6.9004 0.00000 293 7.0253 0.00000 294 7.1092 0.00000 295 7.1228 0.00000 296 7.1398 0.00000 297 7.1640 0.00000 298 7.2072 0.00000 299 7.2482 0.00000 300 7.2883 0.00000 301 7.3434 0.00000 302 7.5000 0.00000 303 7.5016 0.00000 304 7.5514 0.00000 305 7.5878 0.00000 306 7.6173 0.00000 307 7.6547 0.00000 308 7.6600 0.00000 309 7.6779 0.00000 310 7.6896 0.00000 311 7.7574 0.00000 312 7.7665 0.00000 313 7.7922 0.00000 314 7.8241 0.00000 315 7.8476 0.00000 316 7.8892 0.00000 317 7.8928 0.00000 318 7.9021 0.00000 319 7.9031 0.00000 320 8.0095 0.00000 321 8.0263 0.00000 322 8.0822 0.00000 323 8.1669 0.00000 324 8.2000 0.00000 325 8.2105 0.00000 326 8.2439 0.00000 327 8.2543 0.00000 328 8.2545 0.00000 329 8.3607 0.00000 330 8.3836 0.00000 331 8.4081 0.00000 332 8.4394 0.00000 333 8.4433 0.00000 334 8.4978 0.00000 335 8.5104 0.00000 336 8.5115 0.00000 337 8.5350 0.00000 338 8.5670 0.00000 339 8.6060 0.00000 340 8.6125 0.00000 341 8.6498 0.00000 342 8.6595 0.00000 343 8.6996 0.00000 344 8.7832 0.00000 345 8.7952 0.00000 346 8.8068 0.00000 347 8.8353 0.00000 348 8.8581 0.00000 349 8.8853 0.00000 350 8.9493 0.00000 351 8.9747 0.00000 352 8.9804 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2691 2.00000 2 -28.2691 2.00000 3 -27.9243 2.00000 4 -27.9242 2.00000 5 -27.8314 2.00000 6 -27.8314 2.00000 7 -27.8254 2.00000 8 -27.8253 2.00000 9 -23.5811 2.00000 10 -23.5724 2.00000 11 -23.5163 2.00000 12 -23.5134 2.00000 13 -23.2851 2.00000 14 -23.2794 2.00000 15 -23.2239 2.00000 16 -23.2194 2.00000 17 -20.1039 2.00000 18 -20.0721 2.00000 19 -20.0474 2.00000 20 -19.9981 2.00000 21 -19.9520 2.00000 22 -19.9367 2.00000 23 -19.9281 2.00000 24 -19.9249 2.00000 25 -19.8503 2.00000 26 -19.8363 2.00000 27 -19.8347 2.00000 28 -19.8298 2.00000 29 -19.7467 2.00000 30 -19.7441 2.00000 31 -19.7187 2.00000 32 -19.7103 2.00000 33 -19.6961 2.00000 34 -19.6872 2.00000 35 -19.6844 2.00000 36 -19.6622 2.00000 37 -19.4333 2.00000 38 -19.4098 2.00000 39 -19.3904 2.00000 40 -19.3870 2.00000 41 -19.3422 2.00000 42 -19.3419 2.00000 43 -19.3370 2.00000 44 -19.3323 2.00000 45 -19.3179 2.00000 46 -19.3037 2.00000 47 -19.2470 2.00000 48 -19.2303 2.00000 49 -19.2146 2.00000 50 -19.1727 2.00000 51 -19.1271 2.00000 52 -19.1210 2.00000 53 -19.1147 2.00000 54 -19.0959 2.00000 55 -19.0499 2.00000 56 -19.0495 2.00000 57 -19.0379 2.00000 58 -19.0240 2.00000 59 -18.9949 2.00000 60 -18.9713 2.00000 61 -18.9363 2.00000 62 -18.9090 2.00000 63 -13.5541 2.00000 64 -13.5536 2.00000 65 -13.0092 2.00000 66 -13.0038 2.00000 67 -12.9441 2.00000 68 -12.9431 2.00000 69 -12.8730 2.00000 70 -12.8682 2.00000 71 -11.7708 2.00000 72 -11.7701 2.00000 73 -11.7682 2.00000 74 -11.7666 2.00000 75 -11.7451 2.00000 76 -11.7445 2.00000 77 -11.4568 2.00000 78 -11.4532 2.00000 79 -11.4280 2.00000 80 -11.4236 2.00000 81 -11.4201 2.00000 82 -11.4181 2.00000 83 -11.4030 2.00000 84 -11.3984 2.00000 85 -11.3736 2.00000 86 -11.3701 2.00000 87 -11.3455 2.00000 88 -11.3412 2.00000 89 -11.3173 2.00000 90 -11.3153 2.00000 91 -11.3153 2.00000 92 -11.3137 2.00000 93 -11.3040 2.00000 94 -11.3018 2.00000 95 -9.5751 2.00000 96 -9.3921 2.00000 97 -9.3697 2.00000 98 -9.3211 2.00000 99 -9.2000 2.00000 100 -9.1228 2.00000 101 -9.0995 2.00000 102 -8.9423 2.00000 103 -8.0895 2.00000 104 -8.0758 2.00000 105 -8.0000 2.00000 106 -7.8930 2.00000 107 -7.8814 2.00000 108 -7.8544 2.00000 109 -7.7928 2.00000 110 -7.7634 2.00000 111 -7.7431 2.00000 112 -7.6998 2.00000 113 -7.6717 2.00000 114 -7.6578 2.00000 115 -7.6399 2.00000 116 -7.6003 2.00000 117 -7.5602 2.00000 118 -7.5428 2.00000 119 -7.4909 2.00000 120 -7.4812 2.00000 121 -7.4469 2.00000 122 -7.3394 2.00000 123 -7.3313 2.00000 124 -7.2620 2.00000 125 -7.2236 2.00000 126 -7.1295 2.00000 127 -7.0532 2.00000 128 -7.0442 2.00000 129 -6.8961 2.00000 130 -6.8916 2.00000 131 -6.8484 2.00000 132 -6.8073 2.00000 133 -6.7335 2.00000 134 -6.7307 2.00000 135 -6.7027 2.00000 136 -6.6719 2.00000 137 -6.5520 2.00000 138 -6.5292 2.00000 139 -6.5102 2.00000 140 -6.4663 2.00000 141 -6.4520 2.00000 142 -6.3391 2.00000 143 -6.3331 2.00000 144 -6.3011 2.00000 145 -6.1220 2.00000 146 -6.1120 2.00000 147 -5.9250 2.00000 148 -5.8877 2.00000 149 -5.5408 2.00000 150 -5.4727 2.00000 151 -5.3360 2.00000 152 -5.3179 2.00000 153 -5.1592 2.00000 154 -5.0845 2.00000 155 -5.0360 2.00000 156 -5.0008 2.00000 157 -4.9897 2.00000 158 -4.8413 2.00000 159 -4.7413 2.00000 160 -4.7049 2.00000 161 -4.6973 2.00000 162 -4.6534 2.00000 163 -4.6331 2.00000 164 -4.5415 2.00000 165 -4.4970 2.00000 166 -4.4623 2.00000 167 -4.4272 2.00000 168 -4.4003 2.00000 169 -3.9366 2.00000 170 -3.9325 2.00000 171 -3.8889 2.00000 172 -3.7839 2.00000 173 -3.7624 2.00000 174 -3.7405 2.00000 175 -3.6416 2.00000 176 -3.6230 2.00000 177 -3.5595 2.00000 178 -3.4965 2.00000 179 -3.4905 2.00000 180 -3.4808 2.00000 181 -3.4793 2.00000 182 -3.3992 2.00000 183 -3.3813 2.00000 184 -3.3770 2.00000 185 -3.3474 2.00000 186 -3.3402 2.00000 187 -3.3027 2.00000 188 -3.2931 2.00000 189 -3.2924 2.00000 190 -3.2443 2.00000 191 -3.2325 2.00000 192 -3.2159 2.00000 193 -3.1758 2.00000 194 -3.1213 2.00000 195 -3.1111 2.00000 196 -3.0658 2.00000 197 -3.0423 2.00000 198 -3.0349 2.00000 199 -2.9786 2.00000 200 -2.9490 2.00000 201 -2.9056 2.00000 202 -2.8289 2.00000 203 -2.8201 2.00000 204 -2.8080 2.00000 205 -2.7906 2.00000 206 -2.7849 2.00000 207 -2.7171 2.00000 208 -2.7021 2.00000 209 -2.5714 2.00000 210 -2.5558 2.00000 211 -2.4666 2.00000 212 -2.4272 2.00000 213 -2.4210 2.00000 214 -2.3932 2.00000 215 -2.3715 2.00000 216 -2.3519 2.00000 217 -2.3210 2.00000 218 -2.1890 2.00000 219 -2.1821 2.00000 220 -2.1604 2.00000 221 -2.1232 2.00000 222 -2.0984 2.00000 223 -2.0587 2.00000 224 -1.9815 2.00000 225 -1.9636 2.00000 226 -1.9618 2.00000 227 -1.9587 2.00000 228 -1.9490 2.00000 229 -1.6982 2.00000 230 -1.6907 2.00000 231 -1.6833 2.00000 232 -1.6806 2.00000 233 -1.6747 2.00000 234 -1.6451 2.00000 235 -1.5885 2.00000 236 -1.5778 2.00000 237 -1.4969 2.00000 238 -1.4499 2.00000 239 -1.4486 2.00000 240 -1.3687 2.00000 241 -1.3550 2.00000 242 -1.3359 2.00000 243 -1.3232 2.00000 244 -1.3158 2.00000 245 -1.3091 2.00000 246 -1.2749 2.00000 247 -1.2418 2.00000 248 -1.2304 2.00000 249 -1.2265 2.00000 250 -1.1821 2.00000 251 -1.1678 2.00000 252 -1.1452 2.00000 253 -1.1399 2.00000 254 -1.1202 2.00000 255 -1.1093 2.00000 256 -1.0915 2.00000 257 -1.0880 2.00000 258 -1.0852 2.00000 259 -1.0778 2.00000 260 -1.0490 2.00000 261 -1.0406 2.00000 262 -1.0286 2.00000 263 -1.0144 2.00000 264 -1.0073 2.00000 265 -0.9924 2.00000 266 -0.9911 2.00000 267 -0.9471 2.00000 268 -0.9288 2.00000 269 -0.9272 2.00000 270 -0.8983 2.00000 271 -0.8872 2.00000 272 -0.8447 2.00000 273 -0.8415 2.00000 274 -0.8344 2.00000 275 -0.7701 2.00000 276 -0.7351 2.00000 277 -0.7309 2.00000 278 -0.7233 2.00000 279 -0.5338 2.00000 280 -0.5122 2.00000 281 4.9946 0.00000 282 5.2016 0.00000 283 5.9547 0.00000 284 5.9851 0.00000 285 6.0691 0.00000 286 6.2021 0.00000 287 6.3544 0.00000 288 6.5369 0.00000 289 6.5398 0.00000 290 6.5952 0.00000 291 6.7871 0.00000 292 6.8053 0.00000 293 6.8304 0.00000 294 6.9416 0.00000 295 7.0685 0.00000 296 7.0872 0.00000 297 7.1441 0.00000 298 7.1520 0.00000 299 7.1794 0.00000 300 7.3241 0.00000 301 7.3739 0.00000 302 7.4149 0.00000 303 7.4805 0.00000 304 7.5259 0.00000 305 7.5691 0.00000 306 7.5748 0.00000 307 7.6298 0.00000 308 7.6602 0.00000 309 7.7189 0.00000 310 7.7898 0.00000 311 7.8055 0.00000 312 7.8207 0.00000 313 7.8294 0.00000 314 7.8573 0.00000 315 7.8753 0.00000 316 7.9233 0.00000 317 7.9834 0.00000 318 8.0306 0.00000 319 8.0344 0.00000 320 8.0614 0.00000 321 8.1236 0.00000 322 8.1354 0.00000 323 8.1921 0.00000 324 8.1923 0.00000 325 8.2636 0.00000 326 8.2710 0.00000 327 8.3048 0.00000 328 8.3346 0.00000 329 8.3591 0.00000 330 8.3621 0.00000 331 8.3724 0.00000 332 8.4769 0.00000 333 8.5222 0.00000 334 8.5405 0.00000 335 8.5457 0.00000 336 8.5820 0.00000 337 8.5892 0.00000 338 8.6466 0.00000 339 8.6478 0.00000 340 8.6614 0.00000 341 8.6804 0.00000 342 8.7240 0.00000 343 8.7288 0.00000 344 8.7407 0.00000 345 8.8331 0.00000 346 8.8361 0.00000 347 8.8644 0.00000 348 8.8650 0.00000 349 8.9016 0.00000 350 8.9283 0.00000 351 8.9767 0.00000 352 8.9861 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2691 2.00000 2 -28.2691 2.00000 3 -27.9243 2.00000 4 -27.9243 2.00000 5 -27.8314 2.00000 6 -27.8314 2.00000 7 -27.8254 2.00000 8 -27.8254 2.00000 9 -23.5804 2.00000 10 -23.5732 2.00000 11 -23.5171 2.00000 12 -23.5126 2.00000 13 -23.2855 2.00000 14 -23.2790 2.00000 15 -23.2234 2.00000 16 -23.2198 2.00000 17 -20.1035 2.00000 18 -20.0721 2.00000 19 -20.0479 2.00000 20 -19.9983 2.00000 21 -19.9486 2.00000 22 -19.9355 2.00000 23 -19.9298 2.00000 24 -19.9278 2.00000 25 -19.8447 2.00000 26 -19.8388 2.00000 27 -19.8349 2.00000 28 -19.8332 2.00000 29 -19.7456 2.00000 30 -19.7455 2.00000 31 -19.7155 2.00000 32 -19.7140 2.00000 33 -19.6917 2.00000 34 -19.6908 2.00000 35 -19.6844 2.00000 36 -19.6615 2.00000 37 -19.4316 2.00000 38 -19.4100 2.00000 39 -19.3909 2.00000 40 -19.3891 2.00000 41 -19.3421 2.00000 42 -19.3421 2.00000 43 -19.3396 2.00000 44 -19.3300 2.00000 45 -19.3177 2.00000 46 -19.3024 2.00000 47 -19.2531 2.00000 48 -19.2260 2.00000 49 -19.2073 2.00000 50 -19.1786 2.00000 51 -19.1275 2.00000 52 -19.1204 2.00000 53 -19.1154 2.00000 54 -19.0953 2.00000 55 -19.0507 2.00000 56 -19.0490 2.00000 57 -19.0384 2.00000 58 -19.0232 2.00000 59 -18.9950 2.00000 60 -18.9712 2.00000 61 -18.9362 2.00000 62 -18.9093 2.00000 63 -13.5539 2.00000 64 -13.5538 2.00000 65 -13.0067 2.00000 66 -13.0064 2.00000 67 -12.9437 2.00000 68 -12.9434 2.00000 69 -12.8706 2.00000 70 -12.8704 2.00000 71 -11.7707 2.00000 72 -11.7704 2.00000 73 -11.7676 2.00000 74 -11.7670 2.00000 75 -11.7449 2.00000 76 -11.7447 2.00000 77 -11.4552 2.00000 78 -11.4551 2.00000 79 -11.4275 2.00000 80 -11.4272 2.00000 81 -11.4170 2.00000 82 -11.4168 2.00000 83 -11.4017 2.00000 84 -11.4015 2.00000 85 -11.3717 2.00000 86 -11.3717 2.00000 87 -11.3433 2.00000 88 -11.3433 2.00000 89 -11.3165 2.00000 90 -11.3162 2.00000 91 -11.3147 2.00000 92 -11.3146 2.00000 93 -11.3029 2.00000 94 -11.3028 2.00000 95 -9.5751 2.00000 96 -9.3914 2.00000 97 -9.3687 2.00000 98 -9.3143 2.00000 99 -9.2018 2.00000 100 -9.1311 2.00000 101 -9.1023 2.00000 102 -8.9374 2.00000 103 -8.0897 2.00000 104 -8.0741 2.00000 105 -8.0026 2.00000 106 -7.8982 2.00000 107 -7.8835 2.00000 108 -7.8234 2.00000 109 -7.7976 2.00000 110 -7.7686 2.00000 111 -7.7604 2.00000 112 -7.7353 2.00000 113 -7.6806 2.00000 114 -7.6275 2.00000 115 -7.6137 2.00000 116 -7.5858 2.00000 117 -7.5677 2.00000 118 -7.5487 2.00000 119 -7.4971 2.00000 120 -7.4763 2.00000 121 -7.4365 2.00000 122 -7.3423 2.00000 123 -7.3406 2.00000 124 -7.2645 2.00000 125 -7.2325 2.00000 126 -7.1222 2.00000 127 -7.0561 2.00000 128 -7.0397 2.00000 129 -6.9124 2.00000 130 -6.8782 2.00000 131 -6.8467 2.00000 132 -6.8130 2.00000 133 -6.7356 2.00000 134 -6.7170 2.00000 135 -6.7032 2.00000 136 -6.7011 2.00000 137 -6.5403 2.00000 138 -6.5156 2.00000 139 -6.4913 2.00000 140 -6.4860 2.00000 141 -6.4491 2.00000 142 -6.3392 2.00000 143 -6.3223 2.00000 144 -6.3186 2.00000 145 -6.1231 2.00000 146 -6.1096 2.00000 147 -5.9158 2.00000 148 -5.8976 2.00000 149 -5.5171 2.00000 150 -5.4833 2.00000 151 -5.3423 2.00000 152 -5.3336 2.00000 153 -5.1245 2.00000 154 -5.1209 2.00000 155 -5.0453 2.00000 156 -5.0033 2.00000 157 -4.9177 2.00000 158 -4.9040 2.00000 159 -4.7135 2.00000 160 -4.7023 2.00000 161 -4.6909 2.00000 162 -4.6690 2.00000 163 -4.5978 2.00000 164 -4.5904 2.00000 165 -4.4970 2.00000 166 -4.4674 2.00000 167 -4.4312 2.00000 168 -4.3964 2.00000 169 -3.9411 2.00000 170 -3.9410 2.00000 171 -3.8769 2.00000 172 -3.7671 2.00000 173 -3.7610 2.00000 174 -3.7505 2.00000 175 -3.6481 2.00000 176 -3.6121 2.00000 177 -3.5461 2.00000 178 -3.5085 2.00000 179 -3.4967 2.00000 180 -3.4907 2.00000 181 -3.4846 2.00000 182 -3.3919 2.00000 183 -3.3809 2.00000 184 -3.3805 2.00000 185 -3.3534 2.00000 186 -3.3257 2.00000 187 -3.3229 2.00000 188 -3.2876 2.00000 189 -3.2674 2.00000 190 -3.2452 2.00000 191 -3.2306 2.00000 192 -3.2087 2.00000 193 -3.1851 2.00000 194 -3.1011 2.00000 195 -3.0984 2.00000 196 -3.0908 2.00000 197 -3.0291 2.00000 198 -3.0211 2.00000 199 -2.9584 2.00000 200 -2.9525 2.00000 201 -2.9019 2.00000 202 -2.8936 2.00000 203 -2.8274 2.00000 204 -2.8094 2.00000 205 -2.7888 2.00000 206 -2.7630 2.00000 207 -2.7226 2.00000 208 -2.7125 2.00000 209 -2.5655 2.00000 210 -2.5369 2.00000 211 -2.4609 2.00000 212 -2.4374 2.00000 213 -2.4049 2.00000 214 -2.3987 2.00000 215 -2.3783 2.00000 216 -2.3442 2.00000 217 -2.3261 2.00000 218 -2.2121 2.00000 219 -2.1926 2.00000 220 -2.1380 2.00000 221 -2.1154 2.00000 222 -2.1007 2.00000 223 -2.0654 2.00000 224 -1.9804 2.00000 225 -1.9774 2.00000 226 -1.9703 2.00000 227 -1.9648 2.00000 228 -1.9410 2.00000 229 -1.7050 2.00000 230 -1.6849 2.00000 231 -1.6809 2.00000 232 -1.6792 2.00000 233 -1.6606 2.00000 234 -1.6429 2.00000 235 -1.5945 2.00000 236 -1.5663 2.00000 237 -1.5067 2.00000 238 -1.4501 2.00000 239 -1.4455 2.00000 240 -1.3740 2.00000 241 -1.3566 2.00000 242 -1.3344 2.00000 243 -1.3215 2.00000 244 -1.3164 2.00000 245 -1.3033 2.00000 246 -1.2766 2.00000 247 -1.2698 2.00000 248 -1.2308 2.00000 249 -1.1971 2.00000 250 -1.1816 2.00000 251 -1.1729 2.00000 252 -1.1607 2.00000 253 -1.1477 2.00000 254 -1.1397 2.00000 255 -1.1285 2.00000 256 -1.0894 2.00000 257 -1.0850 2.00000 258 -1.0613 2.00000 259 -1.0477 2.00000 260 -1.0460 2.00000 261 -1.0186 2.00000 262 -1.0084 2.00000 263 -0.9993 2.00000 264 -0.9991 2.00000 265 -0.9929 2.00000 266 -0.9814 2.00000 267 -0.9803 2.00000 268 -0.9543 2.00000 269 -0.9125 2.00000 270 -0.9048 2.00000 271 -0.8797 2.00000 272 -0.8754 2.00000 273 -0.8371 2.00000 274 -0.8363 2.00000 275 -0.7982 2.00000 276 -0.7423 2.00000 277 -0.7282 2.00000 278 -0.6828 2.00000 279 -0.5350 2.00000 280 -0.5263 2.00000 281 5.1704 0.00000 282 5.4592 0.00000 283 5.5241 0.00000 284 5.6041 0.00000 285 6.1334 0.00000 286 6.1865 0.00000 287 6.3713 0.00000 288 6.5213 0.00000 289 6.5383 0.00000 290 6.6464 0.00000 291 6.8308 0.00000 292 6.8515 0.00000 293 6.9692 0.00000 294 7.0863 0.00000 295 7.1025 0.00000 296 7.1138 0.00000 297 7.1477 0.00000 298 7.2417 0.00000 299 7.2729 0.00000 300 7.2929 0.00000 301 7.3808 0.00000 302 7.4059 0.00000 303 7.4177 0.00000 304 7.5606 0.00000 305 7.5758 0.00000 306 7.5814 0.00000 307 7.6561 0.00000 308 7.6574 0.00000 309 7.6699 0.00000 310 7.7043 0.00000 311 7.7692 0.00000 312 7.8209 0.00000 313 7.8247 0.00000 314 7.8543 0.00000 315 7.9017 0.00000 316 7.9394 0.00000 317 7.9555 0.00000 318 7.9650 0.00000 319 8.0228 0.00000 320 8.0524 0.00000 321 8.0972 0.00000 322 8.1577 0.00000 323 8.1934 0.00000 324 8.1945 0.00000 325 8.2264 0.00000 326 8.2646 0.00000 327 8.2790 0.00000 328 8.2960 0.00000 329 8.3467 0.00000 330 8.3636 0.00000 331 8.3997 0.00000 332 8.4044 0.00000 333 8.4175 0.00000 334 8.4990 0.00000 335 8.5277 0.00000 336 8.5661 0.00000 337 8.5950 0.00000 338 8.6109 0.00000 339 8.6292 0.00000 340 8.6764 0.00000 341 8.6915 0.00000 342 8.7424 0.00000 343 8.7871 0.00000 344 8.8197 0.00000 345 8.8372 0.00000 346 8.8581 0.00000 347 8.9020 0.00000 348 8.9138 0.00000 349 8.9385 0.00000 350 8.9687 0.00000 351 8.9774 0.00000 352 9.0104 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2691 2.00000 2 -28.2691 2.00000 3 -27.9243 2.00000 4 -27.9242 2.00000 5 -27.8314 2.00000 6 -27.8314 2.00000 7 -27.8254 2.00000 8 -27.8254 2.00000 9 -23.5797 2.00000 10 -23.5739 2.00000 11 -23.5178 2.00000 12 -23.5118 2.00000 13 -23.2859 2.00000 14 -23.2786 2.00000 15 -23.2230 2.00000 16 -23.2203 2.00000 17 -20.1036 2.00000 18 -20.0723 2.00000 19 -20.0477 2.00000 20 -19.9968 2.00000 21 -19.9448 2.00000 22 -19.9362 2.00000 23 -19.9350 2.00000 24 -19.9281 2.00000 25 -19.8404 2.00000 26 -19.8381 2.00000 27 -19.8370 2.00000 28 -19.8350 2.00000 29 -19.7471 2.00000 30 -19.7444 2.00000 31 -19.7160 2.00000 32 -19.7132 2.00000 33 -19.6935 2.00000 34 -19.6889 2.00000 35 -19.6853 2.00000 36 -19.6606 2.00000 37 -19.4298 2.00000 38 -19.4102 2.00000 39 -19.3913 2.00000 40 -19.3907 2.00000 41 -19.3464 2.00000 42 -19.3435 2.00000 43 -19.3377 2.00000 44 -19.3263 2.00000 45 -19.3179 2.00000 46 -19.3014 2.00000 47 -19.2588 2.00000 48 -19.2185 2.00000 49 -19.2045 2.00000 50 -19.1821 2.00000 51 -19.1285 2.00000 52 -19.1207 2.00000 53 -19.1160 2.00000 54 -19.0946 2.00000 55 -19.0519 2.00000 56 -19.0478 2.00000 57 -19.0391 2.00000 58 -19.0224 2.00000 59 -18.9950 2.00000 60 -18.9710 2.00000 61 -18.9361 2.00000 62 -18.9096 2.00000 63 -13.5543 2.00000 64 -13.5534 2.00000 65 -13.0089 2.00000 66 -13.0042 2.00000 67 -12.9445 2.00000 68 -12.9424 2.00000 69 -12.8730 2.00000 70 -12.8680 2.00000 71 -11.7707 2.00000 72 -11.7705 2.00000 73 -11.7687 2.00000 74 -11.7660 2.00000 75 -11.7450 2.00000 76 -11.7447 2.00000 77 -11.4567 2.00000 78 -11.4533 2.00000 79 -11.4277 2.00000 80 -11.4243 2.00000 81 -11.4207 2.00000 82 -11.4176 2.00000 83 -11.4038 2.00000 84 -11.3979 2.00000 85 -11.3733 2.00000 86 -11.3709 2.00000 87 -11.3458 2.00000 88 -11.3409 2.00000 89 -11.3175 2.00000 90 -11.3159 2.00000 91 -11.3149 2.00000 92 -11.3134 2.00000 93 -11.3040 2.00000 94 -11.3017 2.00000 95 -9.5749 2.00000 96 -9.3906 2.00000 97 -9.3680 2.00000 98 -9.3063 2.00000 99 -9.2063 2.00000 100 -9.1344 2.00000 101 -9.1086 2.00000 102 -8.9327 2.00000 103 -8.0907 2.00000 104 -8.0729 2.00000 105 -8.0053 2.00000 106 -7.9059 2.00000 107 -7.8714 2.00000 108 -7.8114 2.00000 109 -7.8004 2.00000 110 -7.7997 2.00000 111 -7.7580 2.00000 112 -7.6993 2.00000 113 -7.6843 2.00000 114 -7.6558 2.00000 115 -7.6196 2.00000 116 -7.5912 2.00000 117 -7.5434 2.00000 118 -7.5251 2.00000 119 -7.5020 2.00000 120 -7.4773 2.00000 121 -7.4380 2.00000 122 -7.3634 2.00000 123 -7.3368 2.00000 124 -7.2790 2.00000 125 -7.2213 2.00000 126 -7.1147 2.00000 127 -7.0547 2.00000 128 -7.0291 2.00000 129 -6.9122 2.00000 130 -6.9003 2.00000 131 -6.8407 2.00000 132 -6.7791 2.00000 133 -6.7709 2.00000 134 -6.7633 2.00000 135 -6.7025 2.00000 136 -6.6663 2.00000 137 -6.5194 2.00000 138 -6.5114 2.00000 139 -6.4960 2.00000 140 -6.4895 2.00000 141 -6.4477 2.00000 142 -6.3435 2.00000 143 -6.3384 2.00000 144 -6.3017 2.00000 145 -6.1358 2.00000 146 -6.0937 2.00000 147 -5.9093 2.00000 148 -5.9092 2.00000 149 -5.5352 2.00000 150 -5.4265 2.00000 151 -5.3772 2.00000 152 -5.3305 2.00000 153 -5.1428 2.00000 154 -5.1088 2.00000 155 -5.0467 2.00000 156 -4.9972 2.00000 157 -4.9794 2.00000 158 -4.8383 2.00000 159 -4.7116 2.00000 160 -4.6973 2.00000 161 -4.6898 2.00000 162 -4.6760 2.00000 163 -4.6328 2.00000 164 -4.5739 2.00000 165 -4.4902 2.00000 166 -4.4751 2.00000 167 -4.4273 2.00000 168 -4.4020 2.00000 169 -3.9419 2.00000 170 -3.9335 2.00000 171 -3.8926 2.00000 172 -3.7870 2.00000 173 -3.7542 2.00000 174 -3.7237 2.00000 175 -3.6338 2.00000 176 -3.5994 2.00000 177 -3.5332 2.00000 178 -3.5282 2.00000 179 -3.5111 2.00000 180 -3.5005 2.00000 181 -3.4614 2.00000 182 -3.4272 2.00000 183 -3.3919 2.00000 184 -3.3591 2.00000 185 -3.3207 2.00000 186 -3.3189 2.00000 187 -3.3183 2.00000 188 -3.2834 2.00000 189 -3.2714 2.00000 190 -3.2463 2.00000 191 -3.2438 2.00000 192 -3.2039 2.00000 193 -3.1863 2.00000 194 -3.1200 2.00000 195 -3.1177 2.00000 196 -3.0960 2.00000 197 -3.0278 2.00000 198 -2.9987 2.00000 199 -2.9730 2.00000 200 -2.9391 2.00000 201 -2.8911 2.00000 202 -2.8871 2.00000 203 -2.8399 2.00000 204 -2.8139 2.00000 205 -2.7883 2.00000 206 -2.7435 2.00000 207 -2.7189 2.00000 208 -2.7066 2.00000 209 -2.6004 2.00000 210 -2.5193 2.00000 211 -2.4591 2.00000 212 -2.4369 2.00000 213 -2.4157 2.00000 214 -2.3875 2.00000 215 -2.3650 2.00000 216 -2.3573 2.00000 217 -2.3271 2.00000 218 -2.2003 2.00000 219 -2.1852 2.00000 220 -2.1484 2.00000 221 -2.1238 2.00000 222 -2.1124 2.00000 223 -2.0675 2.00000 224 -2.0043 2.00000 225 -1.9694 2.00000 226 -1.9624 2.00000 227 -1.9573 2.00000 228 -1.9554 2.00000 229 -1.7033 2.00000 230 -1.6897 2.00000 231 -1.6779 2.00000 232 -1.6747 2.00000 233 -1.6483 2.00000 234 -1.6426 2.00000 235 -1.5861 2.00000 236 -1.5677 2.00000 237 -1.4936 2.00000 238 -1.4509 2.00000 239 -1.4467 2.00000 240 -1.4066 2.00000 241 -1.3561 2.00000 242 -1.3438 2.00000 243 -1.3361 2.00000 244 -1.3319 2.00000 245 -1.3094 2.00000 246 -1.3002 2.00000 247 -1.2348 2.00000 248 -1.2319 2.00000 249 -1.1865 2.00000 250 -1.1784 2.00000 251 -1.1701 2.00000 252 -1.1580 2.00000 253 -1.1286 2.00000 254 -1.1122 2.00000 255 -1.1009 2.00000 256 -1.0844 2.00000 257 -1.0824 2.00000 258 -1.0763 2.00000 259 -1.0724 2.00000 260 -1.0506 2.00000 261 -1.0334 2.00000 262 -1.0241 2.00000 263 -1.0118 2.00000 264 -0.9982 2.00000 265 -0.9911 2.00000 266 -0.9725 2.00000 267 -0.9556 2.00000 268 -0.9358 2.00000 269 -0.9145 2.00000 270 -0.9072 2.00000 271 -0.8843 2.00000 272 -0.8781 2.00000 273 -0.8382 2.00000 274 -0.8357 2.00000 275 -0.8131 2.00000 276 -0.7518 2.00000 277 -0.7220 2.00000 278 -0.6875 2.00000 279 -0.5267 2.00000 280 -0.5253 2.00000 281 5.2636 0.00000 282 5.4680 0.00000 283 5.6849 0.00000 284 5.7212 0.00000 285 5.7993 0.00000 286 5.9261 0.00000 287 6.1346 0.00000 288 6.4208 0.00000 289 6.7440 0.00000 290 6.7662 0.00000 291 6.8943 0.00000 292 7.0063 0.00000 293 7.0247 0.00000 294 7.0997 0.00000 295 7.1137 0.00000 296 7.1382 0.00000 297 7.1696 0.00000 298 7.2080 0.00000 299 7.2540 0.00000 300 7.3479 0.00000 301 7.3853 0.00000 302 7.4737 0.00000 303 7.5280 0.00000 304 7.5297 0.00000 305 7.5478 0.00000 306 7.6057 0.00000 307 7.6419 0.00000 308 7.6594 0.00000 309 7.6703 0.00000 310 7.7764 0.00000 311 7.7802 0.00000 312 7.7910 0.00000 313 7.7992 0.00000 314 7.8780 0.00000 315 7.8824 0.00000 316 7.9130 0.00000 317 7.9668 0.00000 318 8.0004 0.00000 319 8.0011 0.00000 320 8.0242 0.00000 321 8.0594 0.00000 322 8.0972 0.00000 323 8.1234 0.00000 324 8.1633 0.00000 325 8.2063 0.00000 326 8.2167 0.00000 327 8.2349 0.00000 328 8.3022 0.00000 329 8.3383 0.00000 330 8.3733 0.00000 331 8.3909 0.00000 332 8.4300 0.00000 333 8.4567 0.00000 334 8.5132 0.00000 335 8.5349 0.00000 336 8.5409 0.00000 337 8.5855 0.00000 338 8.5989 0.00000 339 8.6379 0.00000 340 8.6482 0.00000 341 8.6873 0.00000 342 8.6918 0.00000 343 8.7154 0.00000 344 8.8179 0.00000 345 8.8201 0.00000 346 8.9043 0.00000 347 8.9261 0.00000 348 8.9297 0.00000 349 8.9881 0.00000 350 8.9935 0.00000 351 9.0261 0.00000 352 9.0373 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.118 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.553 -0.000 -0.000 -0.000 -0.001 -0.000 -16.803 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.802 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.023 0.000 0.011 0.023 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.065 0.010 0.000 -0.057 0.001 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.195 0.000 0.000 -1.193 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.011 0.065 0.000 3.043 -0.041 0.000 -1.071 0.041 0.000 0.000 0.028 -0.013 -0.005 -0.023 0.010 0.000 -0.041 3.200 0.000 0.041 -1.209 0.000 0.000 -0.016 -0.010 -0.009 0.000 0.000 -1.193 0.000 0.000 1.203 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.011 -0.057 0.000 -1.071 0.041 0.000 1.109 -0.042 0.000 0.000 -0.023 0.013 0.004 0.023 0.001 0.000 0.041 -1.209 0.000 -0.042 1.229 0.000 0.000 0.013 0.009 0.009 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.016 0.000 -0.023 0.013 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.009 0.000 0.004 0.009 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2906262 Edisp (eV): -12.29493 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.45581 1126.45581 1126.45581 Ewald -5151.50457 -8226.51172 -7107.88296 0.00001 -0.00013 385.88883 Hartree 6051.39983 3990.68024 4424.56327 0.00001 0.00000 273.90805 E(xc) -2508.48717 -2513.35139 -2509.44196 0.00003 0.00000 1.10706 Local -9153.97099 -4242.48652 -5568.24110 0.00024 0.00002 -644.44703 n-local -683.68581 -693.39243 -682.53727 0.00282 -0.00280 -2.46065 augment 156.84578 170.88581 155.34555 -0.00060 -0.00001 -0.25287 Kinetic 10176.67654 10402.86722 10175.40518 0.06557 -0.00045 -14.04856 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.00016 -14.99771 -13.73693 0.00000 -0.00000 0.45643 ------------------------------------------------------------------------------------- Total -0.27075 0.14929 -0.07041 0.00000 0.00000 0.15127 in kB -0.28299 0.15604 -0.07359 0.00000 0.00000 0.15811 external pressure = -0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.89 direct lattice vectors reciprocal lattice vectors 19.923546299 0.000000000 -0.247032573 0.050252793 -0.062336457 0.004913740 9.961773150 8.020988407 -0.123516286 0.000000000 0.124672914 0.000000000 -0.939064149 0.000000000 9.603804412 0.001292621 0.000000000 0.104251796 length of vectors 19.925077722 12.790169490 9.649606243 0.080220458 0.124672914 0.104259809 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.102E-05 0.547E+02 0.125E+03 -.101E-04 -.551E+02 0.508E+00 0.000E+00 0.319E+00 -.184E-02 0.288E-06 0.493E-03 0.125E+03 -.102E-05 -.547E+02 -.125E+03 0.101E-04 0.551E+02 -.508E+00 0.000E+00 -.319E+00 0.184E-02 -.288E-06 -.493E-03 -.142E+03 -.300E-05 0.643E+02 0.141E+03 0.194E-04 -.645E+02 0.523E+00 0.000E+00 0.138E+00 0.102E-02 -.241E-06 0.230E-02 0.142E+03 0.300E-05 -.643E+02 -.141E+03 -.194E-04 0.645E+02 -.523E+00 0.000E+00 -.138E+00 -.102E-02 0.241E-06 -.230E-02 -.338E+02 -.729E+02 -.649E+02 0.332E+02 0.724E+02 0.654E+02 0.502E+00 0.513E+00 -.369E+00 0.322E-03 -.549E-03 -.184E-02 0.338E+02 -.729E+02 0.649E+02 -.332E+02 0.724E+02 -.654E+02 -.502E+00 0.513E+00 0.369E+00 -.323E-03 -.549E-03 0.184E-02 0.338E+02 0.729E+02 0.649E+02 -.332E+02 -.724E+02 -.654E+02 -.502E+00 -.513E+00 0.369E+00 -.322E-03 0.549E-03 0.184E-02 -.338E+02 0.729E+02 -.649E+02 0.332E+02 -.724E+02 0.654E+02 0.502E+00 -.513E+00 -.369E+00 0.323E-03 0.549E-03 -.184E-02 -.757E-12 0.970E-14 -.225E-11 0.255E-14 0.480E-13 0.121E-13 0.582E-25 0.000E+00 -.517E-25 -.585E-12 -.600E-13 -.397E-12 0.713E-14 0.911E-14 0.139E-13 -.153E-12 -.484E-13 -.256E-12 0.168E-24 0.000E+00 0.207E-24 0.380E-12 0.929E-12 0.436E-12 -.350E-13 0.600E-14 0.115E-13 0.811E-13 0.460E-13 -.273E-13 0.388E-24 0.000E+00 0.000E+00 -.602E-12 -.821E-12 0.774E-13 0.938E-12 0.315E-11 0.228E-11 0.121E-13 -.322E-14 0.126E-14 0.743E-25 0.000E+00 0.000E+00 0.602E-12 0.199E-12 -.509E-12 -.318E+00 0.182E+00 0.992E+00 0.332E+00 -.157E-01 -.130E+01 -.757E-02 -.139E+00 0.295E+00 -.347E-03 -.759E-04 0.705E-03 0.318E+00 0.182E+00 -.992E+00 -.332E+00 -.157E-01 0.130E+01 0.757E-02 -.139E+00 -.295E+00 0.347E-03 -.759E-04 -.705E-03 0.318E+00 -.182E+00 -.992E+00 -.332E+00 0.157E-01 0.130E+01 0.757E-02 0.139E+00 -.295E+00 0.347E-03 0.759E-04 -.705E-03 -.318E+00 -.182E+00 0.992E+00 0.332E+00 0.157E-01 -.130E+01 -.757E-02 0.139E+00 0.295E+00 -.347E-03 0.759E-04 0.705E-03 -.530E+02 0.597E+01 -.772E+01 0.521E+02 -.787E+01 0.812E+01 0.998E+00 0.194E+01 -.483E+00 -.146E-02 0.672E-03 -.277E-02 0.530E+02 0.597E+01 0.772E+01 -.521E+02 -.787E+01 -.812E+01 -.998E+00 0.194E+01 0.483E+00 0.145E-02 0.672E-03 0.277E-02 0.530E+02 -.597E+01 0.772E+01 -.521E+02 0.787E+01 -.812E+01 -.998E+00 -.194E+01 0.483E+00 0.146E-02 -.672E-03 0.277E-02 -.530E+02 -.597E+01 -.772E+01 0.521E+02 0.787E+01 0.812E+01 0.998E+00 -.194E+01 -.483E+00 -.145E-02 -.672E-03 -.277E-02 0.542E+02 -.677E+01 0.121E+02 -.568E+02 0.838E+01 -.120E+02 0.254E+01 -.161E+01 -.201E-01 0.116E-02 0.929E-03 0.450E-02 -.542E+02 -.677E+01 -.121E+02 0.568E+02 0.838E+01 0.120E+02 -.254E+01 -.161E+01 0.201E-01 -.116E-02 0.928E-03 -.450E-02 -.542E+02 0.677E+01 -.121E+02 0.568E+02 -.838E+01 0.120E+02 -.254E+01 0.161E+01 0.201E-01 -.116E-02 -.929E-03 -.450E-02 0.542E+02 0.677E+01 0.121E+02 -.568E+02 -.838E+01 -.120E+02 0.254E+01 0.161E+01 -.201E-01 0.116E-02 -.928E-03 0.450E-02 0.780E+01 -.531E-06 -.544E+02 -.815E+01 0.107E-04 0.546E+02 0.351E+00 0.271E-19 -.228E+00 -.162E-02 -.216E-06 0.357E-02 -.780E+01 0.531E-06 0.544E+02 0.815E+01 -.107E-04 -.546E+02 -.351E+00 -.271E-19 0.228E+00 0.162E-02 0.216E-06 -.357E-02 0.361E+02 -.765E-06 0.712E+02 -.366E+02 0.748E-05 -.717E+02 0.589E+00 -.542E-19 0.473E+00 0.291E-02 -.187E-06 0.565E-02 -.361E+02 0.765E-06 -.712E+02 0.366E+02 -.748E-05 0.717E+02 -.589E+00 0.542E-19 -.473E+00 -.291E-02 0.187E-06 -.565E-02 0.209E+02 -.819E+02 0.321E+02 -.211E+02 0.821E+02 -.325E+02 0.244E+00 -.138E+00 0.400E+00 -.287E-02 -.597E-03 -.454E-03 -.209E+02 -.819E+02 -.321E+02 0.211E+02 0.821E+02 0.325E+02 -.244E+00 -.138E+00 -.400E+00 0.287E-02 -.597E-03 0.454E-03 -.209E+02 0.819E+02 -.321E+02 0.211E+02 -.821E+02 0.325E+02 -.244E+00 0.138E+00 -.400E+00 0.287E-02 0.597E-03 0.454E-03 0.209E+02 0.819E+02 0.321E+02 -.211E+02 -.821E+02 -.325E+02 0.244E+00 0.138E+00 0.400E+00 -.287E-02 0.597E-03 -.454E-03 0.216E+02 -.230E+03 0.102E+03 -.315E+02 0.265E+03 -.122E+03 0.993E+01 -.352E+02 0.204E+02 -.132E-02 -.346E-02 -.177E-02 -.216E+02 -.230E+03 -.102E+03 0.315E+02 0.265E+03 0.122E+03 -.993E+01 -.352E+02 -.204E+02 0.132E-02 -.346E-02 0.177E-02 -.216E+02 0.230E+03 -.102E+03 0.315E+02 -.265E+03 0.122E+03 -.993E+01 0.352E+02 -.204E+02 0.132E-02 0.346E-02 0.177E-02 0.216E+02 0.230E+03 0.102E+03 -.315E+02 -.265E+03 -.122E+03 0.993E+01 0.352E+02 0.204E+02 -.132E-02 0.346E-02 -.177E-02 0.112E+02 0.235E+03 0.112E+03 -.196E+02 -.271E+03 -.134E+03 0.837E+01 0.360E+02 0.225E+02 -.343E-03 0.252E-02 0.303E-02 -.112E+02 0.235E+03 -.112E+03 0.196E+02 -.271E+03 0.134E+03 -.837E+01 0.360E+02 -.225E+02 0.343E-03 0.252E-02 -.303E-02 -.112E+02 -.235E+03 -.112E+03 0.196E+02 0.271E+03 0.134E+03 -.837E+01 -.360E+02 -.225E+02 0.343E-03 -.252E-02 -.303E-02 0.112E+02 -.235E+03 0.112E+03 -.196E+02 0.271E+03 -.134E+03 0.837E+01 -.360E+02 0.225E+02 -.343E-03 -.252E-02 0.303E-02 0.365E+02 0.170E+02 -.234E+03 -.508E+02 -.190E+02 0.275E+03 0.144E+02 0.201E+01 -.410E+02 0.100E-03 0.208E-02 -.228E-02 -.365E+02 0.170E+02 0.234E+03 0.508E+02 -.190E+02 -.275E+03 -.144E+02 0.201E+01 0.410E+02 -.100E-03 0.208E-02 0.228E-02 -.365E+02 -.170E+02 0.234E+03 0.508E+02 0.190E+02 -.275E+03 -.144E+02 -.201E+01 0.410E+02 -.100E-03 -.208E-02 0.228E-02 0.365E+02 -.170E+02 -.234E+03 -.508E+02 0.190E+02 0.275E+03 0.144E+02 -.201E+01 -.410E+02 0.100E-03 -.208E-02 -.228E-02 -.118E+02 -.204E+03 0.981E+02 0.341E+01 0.238E+03 -.114E+03 0.847E+01 -.340E+02 0.163E+02 -.218E-02 -.643E-02 0.296E-02 0.118E+02 -.204E+03 -.981E+02 -.341E+01 0.238E+03 0.114E+03 -.847E+01 -.340E+02 -.163E+02 0.217E-02 -.643E-02 -.296E-02 0.118E+02 0.204E+03 -.981E+02 -.341E+01 -.238E+03 0.114E+03 -.847E+01 0.340E+02 -.163E+02 0.218E-02 0.643E-02 -.296E-02 -.118E+02 0.204E+03 0.981E+02 0.341E+01 -.238E+03 -.114E+03 0.847E+01 0.340E+02 0.163E+02 -.217E-02 0.643E-02 0.296E-02 0.501E+01 0.194E+03 0.103E+03 -.154E+02 -.225E+03 -.119E+03 0.105E+02 0.319E+02 0.160E+02 -.259E-04 0.152E-02 -.255E-02 -.501E+01 0.194E+03 -.103E+03 0.154E+02 -.225E+03 0.119E+03 -.105E+02 0.319E+02 -.160E+02 0.257E-04 0.152E-02 0.255E-02 -.501E+01 -.194E+03 -.103E+03 0.154E+02 0.225E+03 0.119E+03 -.105E+02 -.319E+02 -.160E+02 0.259E-04 -.152E-02 0.255E-02 0.501E+01 -.194E+03 0.103E+03 -.154E+02 0.225E+03 -.119E+03 0.105E+02 -.319E+02 0.160E+02 -.257E-04 -.152E-02 -.255E-02 0.234E+02 -.172E+02 -.224E+03 -.360E+02 0.191E+02 0.263E+03 0.127E+02 -.184E+01 -.389E+02 -.205E-02 -.143E-02 0.600E-02 -.234E+02 -.172E+02 0.224E+03 0.360E+02 0.191E+02 -.263E+03 -.127E+02 -.184E+01 0.389E+02 0.205E-02 -.143E-02 -.600E-02 -.234E+02 0.172E+02 0.224E+03 0.360E+02 -.191E+02 -.263E+03 -.127E+02 0.184E+01 0.389E+02 0.205E-02 0.143E-02 -.600E-02 0.234E+02 0.172E+02 -.224E+03 -.360E+02 -.191E+02 0.263E+03 0.127E+02 0.184E+01 -.389E+02 -.205E-02 0.143E-02 0.600E-02 -.246E+03 -.468E+02 -.139E+02 0.286E+03 0.531E+02 0.179E+02 -.403E+02 -.637E+01 -.402E+01 -.265E-02 -.918E-03 -.254E-02 0.246E+03 -.468E+02 0.139E+02 -.286E+03 0.531E+02 -.179E+02 0.403E+02 -.637E+01 0.402E+01 0.265E-02 -.919E-03 0.254E-02 0.246E+03 0.468E+02 0.139E+02 -.286E+03 -.531E+02 -.179E+02 0.403E+02 0.637E+01 0.402E+01 0.265E-02 0.918E-03 0.254E-02 -.246E+03 0.468E+02 -.139E+02 0.286E+03 -.531E+02 0.179E+02 -.403E+02 0.637E+01 -.402E+01 -.265E-02 0.919E-03 -.254E-02 -.281E+03 0.170E+02 -.106E+01 0.328E+03 -.190E+02 0.201E+01 -.469E+02 0.194E+01 -.973E+00 0.283E-02 0.292E-03 0.522E-04 0.281E+03 0.170E+02 0.106E+01 -.328E+03 -.190E+02 -.201E+01 0.469E+02 0.194E+01 0.973E+00 -.283E-02 0.292E-03 -.523E-04 0.281E+03 -.170E+02 0.106E+01 -.328E+03 0.190E+02 -.201E+01 0.469E+02 -.194E+01 0.973E+00 -.283E-02 -.292E-03 -.522E-04 -.281E+03 -.170E+02 -.106E+01 0.328E+03 0.190E+02 0.201E+01 -.469E+02 -.194E+01 -.973E+00 0.283E-02 -.292E-03 0.523E-04 -.129E+02 0.313E-05 -.124E+03 -.202E+01 0.218E-05 0.917E+02 0.150E+02 0.000E+00 0.318E+02 -.146E-01 0.385E-07 0.888E-02 0.129E+02 -.313E-05 0.124E+03 0.202E+01 -.218E-05 -.917E+02 -.150E+02 0.000E+00 -.318E+02 0.146E-01 -.385E-07 -.888E-02 -.695E+00 0.271E-05 -.110E+03 -.365E+01 -.449E-06 0.771E+02 0.439E+01 0.000E+00 0.330E+02 -.588E-02 0.502E-07 -.295E-03 0.695E+00 -.271E-05 0.110E+03 0.365E+01 0.449E-06 -.771E+02 -.439E+01 0.000E+00 -.330E+02 0.588E-02 -.502E-07 0.295E-03 0.278E+02 0.530E+02 -.207E+01 -.322E+02 -.211E+02 -.816E+01 0.438E+01 -.319E+02 0.102E+02 0.162E-02 0.546E-02 0.580E-02 -.278E+02 0.530E+02 0.207E+01 0.322E+02 -.211E+02 0.816E+01 -.438E+01 -.319E+02 -.102E+02 -.162E-02 0.546E-02 -.580E-02 -.278E+02 -.530E+02 0.207E+01 0.322E+02 0.211E+02 0.816E+01 -.438E+01 0.319E+02 -.102E+02 -.162E-02 -.546E-02 -.580E-02 0.278E+02 -.530E+02 -.207E+01 -.322E+02 0.211E+02 -.816E+01 0.438E+01 0.319E+02 0.102E+02 0.162E-02 -.546E-02 0.580E-02 0.199E+02 -.107E+03 0.156E+03 -.551E+02 0.100E+03 -.174E+03 0.352E+02 0.679E+01 0.183E+02 -.207E-02 -.818E-03 0.399E-02 -.199E+02 -.107E+03 -.156E+03 0.551E+02 0.100E+03 0.174E+03 -.352E+02 0.679E+01 -.183E+02 0.207E-02 -.818E-03 -.399E-02 -.199E+02 0.107E+03 -.156E+03 0.551E+02 -.100E+03 0.174E+03 -.352E+02 -.679E+01 -.183E+02 0.207E-02 0.818E-03 -.399E-02 0.199E+02 0.107E+03 0.156E+03 -.551E+02 -.100E+03 -.174E+03 0.352E+02 -.679E+01 0.183E+02 -.207E-02 0.818E-03 0.399E-02 0.215E+02 0.978E+02 0.124E+03 -.582E+02 -.850E+02 -.129E+03 0.367E+02 -.128E+02 0.443E+01 0.627E-02 0.555E-02 -.895E-02 -.215E+02 0.978E+02 -.124E+03 0.582E+02 -.850E+02 0.129E+03 -.367E+02 -.128E+02 -.443E+01 -.627E-02 0.555E-02 0.895E-02 -.215E+02 -.978E+02 -.124E+03 0.582E+02 0.850E+02 0.129E+03 -.367E+02 0.128E+02 -.443E+01 -.627E-02 -.555E-02 0.895E-02 0.215E+02 -.978E+02 0.124E+03 -.582E+02 0.850E+02 -.129E+03 0.367E+02 0.128E+02 0.443E+01 0.627E-02 -.555E-02 -.895E-02 -.171E+02 0.338E+02 -.283E+02 0.387E+02 -.119E+02 0.414E+02 -.216E+02 -.220E+02 -.132E+02 -.595E-03 -.220E-02 0.275E-02 0.171E+02 0.338E+02 0.283E+02 -.387E+02 -.119E+02 -.414E+02 0.216E+02 -.220E+02 0.132E+02 0.595E-03 -.220E-02 -.275E-02 0.171E+02 -.338E+02 0.283E+02 -.387E+02 0.119E+02 -.414E+02 0.216E+02 0.220E+02 0.132E+02 0.595E-03 0.220E-02 -.275E-02 -.171E+02 -.338E+02 -.283E+02 0.387E+02 0.119E+02 0.414E+02 -.216E+02 0.220E+02 -.132E+02 -.595E-03 0.220E-02 0.275E-02 0.356E+02 0.296E-05 -.535E+02 -.641E+02 -.107E-05 0.307E+02 0.284E+02 0.000E+00 0.227E+02 0.600E-02 0.125E-06 -.555E-02 -.356E+02 -.296E-05 0.535E+02 0.641E+02 0.107E-05 -.307E+02 -.284E+02 0.000E+00 -.227E+02 -.600E-02 -.125E-06 0.555E-02 -.740E+02 0.202E-05 -.342E+02 0.818E+02 0.959E-07 0.355E+02 -.787E+01 -.106E-21 -.116E+01 0.573E-04 -.178E-07 0.655E-03 0.740E+02 -.202E-05 0.342E+02 -.818E+02 -.959E-07 -.355E+02 0.787E+01 0.106E-21 0.116E+01 -.573E-04 0.178E-07 -.655E-03 0.288E+02 0.869E-08 -.955E+02 -.325E+02 0.439E-06 0.103E+03 0.379E+01 0.000E+00 -.764E+01 -.319E-03 -.663E-08 0.876E-05 -.288E+02 -.869E-08 0.955E+02 0.325E+02 -.439E-06 -.103E+03 -.379E+01 0.000E+00 0.764E+01 0.319E-03 0.663E-08 -.876E-05 -.542E+02 0.104E-05 -.391E+02 0.610E+02 0.388E-07 0.420E+02 -.683E+01 0.000E+00 -.284E+01 0.365E-03 0.112E-07 -.234E-04 0.542E+02 -.104E-05 0.391E+02 -.610E+02 -.388E-07 -.420E+02 0.683E+01 0.000E+00 0.284E+01 -.365E-03 -.112E-07 0.234E-04 0.482E+02 -.289E-06 -.899E+02 -.534E+02 0.150E-06 0.967E+02 0.521E+01 -.212E-21 -.668E+01 -.188E-03 0.200E-08 -.308E-03 -.482E+02 0.289E-06 0.899E+02 0.534E+02 -.150E-06 -.967E+02 -.521E+01 0.212E-21 0.668E+01 0.188E-03 -.200E-08 0.308E-03 -.350E+02 0.278E+02 -.496E+02 0.394E+02 -.298E+02 0.549E+02 -.432E+01 0.195E+01 -.525E+01 -.243E-03 0.467E-03 -.167E-03 0.350E+02 0.278E+02 0.496E+02 -.394E+02 -.298E+02 -.549E+02 0.432E+01 0.195E+01 0.525E+01 0.243E-03 0.467E-03 0.167E-03 0.350E+02 -.278E+02 0.496E+02 -.394E+02 0.298E+02 -.549E+02 0.432E+01 -.195E+01 0.525E+01 0.243E-03 -.467E-03 0.167E-03 -.350E+02 -.278E+02 -.496E+02 0.394E+02 0.298E+02 0.549E+02 -.432E+01 -.195E+01 -.525E+01 -.243E-03 -.467E-03 -.167E-03 0.423E+02 0.649E+02 0.193E+02 -.466E+02 -.710E+02 -.212E+02 0.424E+01 0.608E+01 0.189E+01 -.523E-03 -.877E-04 0.927E-04 -.423E+02 0.649E+02 -.193E+02 0.466E+02 -.710E+02 0.212E+02 -.424E+01 0.608E+01 -.189E+01 0.523E-03 -.876E-04 -.927E-04 -.423E+02 -.649E+02 -.193E+02 0.466E+02 0.710E+02 0.212E+02 -.424E+01 -.608E+01 -.189E+01 0.523E-03 0.877E-04 -.927E-04 0.423E+02 -.649E+02 0.193E+02 -.466E+02 0.710E+02 -.212E+02 0.424E+01 -.608E+01 0.189E+01 -.523E-03 0.876E-04 0.927E-04 -.628E+02 -.188E+02 0.468E+02 0.698E+02 0.185E+02 -.504E+02 -.697E+01 0.334E+00 0.357E+01 0.481E-04 -.334E-04 0.158E-03 0.628E+02 -.188E+02 -.468E+02 -.698E+02 0.185E+02 0.504E+02 0.697E+01 0.334E+00 -.357E+01 -.482E-04 -.335E-04 -.158E-03 0.628E+02 0.188E+02 -.468E+02 -.698E+02 -.185E+02 0.504E+02 0.697E+01 -.334E+00 -.357E+01 -.481E-04 0.334E-04 -.158E-03 -.628E+02 0.188E+02 0.468E+02 0.698E+02 -.185E+02 -.504E+02 -.697E+01 -.334E+00 0.357E+01 0.482E-04 0.335E-04 0.158E-03 -.193E+02 -.458E+02 -.241E+02 0.206E+02 0.493E+02 0.310E+02 -.130E+01 -.356E+01 -.690E+01 -.180E-03 -.115E-03 0.446E-03 0.193E+02 -.458E+02 0.241E+02 -.206E+02 0.493E+02 -.310E+02 0.130E+01 -.356E+01 0.690E+01 0.180E-03 -.115E-03 -.446E-03 0.193E+02 0.458E+02 0.241E+02 -.206E+02 -.493E+02 -.310E+02 0.130E+01 0.356E+01 0.690E+01 0.180E-03 0.115E-03 -.446E-03 -.193E+02 0.458E+02 -.241E+02 0.206E+02 -.493E+02 0.310E+02 -.130E+01 0.356E+01 -.690E+01 -.180E-03 0.115E-03 0.446E-03 -.536E+02 0.281E+02 0.655E+02 0.594E+02 -.289E+02 -.716E+02 -.572E+01 0.740E+00 0.610E+01 -.443E-03 0.440E-03 0.901E-04 0.536E+02 0.281E+02 -.655E+02 -.594E+02 -.289E+02 0.716E+02 0.572E+01 0.740E+00 -.610E+01 0.443E-03 0.440E-03 -.901E-04 0.536E+02 -.281E+02 -.655E+02 -.594E+02 0.289E+02 0.716E+02 0.572E+01 -.740E+00 -.610E+01 0.443E-03 -.440E-03 -.901E-04 -.536E+02 -.281E+02 0.655E+02 0.594E+02 0.289E+02 -.716E+02 -.572E+01 -.740E+00 0.610E+01 -.443E-03 -.440E-03 0.901E-04 -.296E+02 0.481E+02 -.232E+02 0.322E+02 -.519E+02 0.296E+02 -.254E+01 0.380E+01 -.645E+01 0.311E-03 0.204E-03 -.465E-03 0.296E+02 0.481E+02 0.232E+02 -.322E+02 -.519E+02 -.296E+02 0.254E+01 0.380E+01 0.645E+01 -.311E-03 0.204E-03 0.465E-03 0.296E+02 -.481E+02 0.232E+02 -.322E+02 0.519E+02 -.296E+02 0.254E+01 -.380E+01 0.645E+01 -.311E-03 -.204E-03 0.465E-03 -.296E+02 -.481E+02 -.232E+02 0.322E+02 0.519E+02 0.296E+02 -.254E+01 -.380E+01 -.645E+01 0.311E-03 -.204E-03 -.465E-03 -.286E+01 0.802E+02 -.234E+01 0.357E+01 -.879E+02 0.168E+01 -.744E+00 0.768E+01 0.660E+00 -.404E-04 0.352E-03 0.224E-03 0.286E+01 0.802E+02 0.234E+01 -.357E+01 -.879E+02 -.168E+01 0.744E+00 0.768E+01 -.660E+00 0.404E-04 0.353E-03 -.224E-03 0.286E+01 -.802E+02 0.234E+01 -.357E+01 0.879E+02 -.168E+01 0.744E+00 -.768E+01 -.660E+00 0.404E-04 -.352E-03 -.224E-03 -.286E+01 -.802E+02 -.234E+01 0.357E+01 0.879E+02 0.168E+01 -.744E+00 -.768E+01 0.660E+00 -.404E-04 -.353E-03 0.224E-03 0.467E+02 -.112E+02 0.215E+02 -.535E+02 0.130E+02 -.253E+02 0.679E+01 -.183E+01 0.380E+01 0.397E-04 -.938E-05 0.469E-03 -.467E+02 -.112E+02 -.215E+02 0.535E+02 0.130E+02 0.253E+02 -.679E+01 -.183E+01 -.380E+01 -.397E-04 -.937E-05 -.469E-03 -.467E+02 0.112E+02 -.215E+02 0.535E+02 -.130E+02 0.253E+02 -.679E+01 0.183E+01 -.380E+01 -.397E-04 0.938E-05 -.469E-03 0.467E+02 0.112E+02 0.215E+02 -.535E+02 -.130E+02 -.253E+02 0.679E+01 0.183E+01 0.380E+01 0.397E-04 0.937E-05 0.469E-03 -.591E+02 -.356E-06 0.158E+02 0.661E+02 -.126E-05 -.183E+02 -.705E+01 0.000E+00 0.251E+01 -.964E-03 0.314E-07 -.331E-05 0.591E+02 0.356E-06 -.158E+02 -.661E+02 0.126E-05 0.183E+02 0.705E+01 0.000E+00 -.251E+01 0.964E-03 -.314E-07 0.331E-05 0.134E+02 -.183E-06 -.801E+02 -.138E+02 -.103E-06 0.883E+02 0.423E+00 0.000E+00 -.814E+01 0.148E-03 0.232E-07 -.563E-03 -.134E+02 0.183E-06 0.801E+02 0.138E+02 0.103E-06 -.883E+02 -.423E+00 0.000E+00 0.814E+01 -.148E-03 -.232E-07 0.563E-03 ----------------------------------------------------------------------------------------------- 0.142E-09 0.115E-09 -.224E-09 0.282E-12 0.840E-12 -.142E-13 0.266E-14 -.733E-14 0.160E-13 -.425E-11 -.113E-10 0.111E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44711 -0.00000 3.86902 -0.002670 -0.000000 -0.003818 5.53738 -0.00000 5.48776 0.002670 -0.000000 0.003818 2.91755 -0.00000 8.87871 -0.000827 -0.000000 0.002785 16.06693 -0.00000 0.47807 0.000827 -0.000000 -0.002785 23.02928 4.92962 7.78148 -0.011169 -0.001676 0.013697 15.87875 4.92962 1.32826 0.011169 -0.001676 -0.013697 5.91697 3.09137 1.45178 0.011169 0.001676 -0.013697 13.06751 3.09137 7.90499 -0.011169 0.001676 0.013697 9.49224 -0.00000 4.67839 0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.51135 4.01049 4.74014 0.000000 -0.000000 0.000000 14.47313 4.01049 4.61663 0.000000 -0.000000 0.000000 19.72534 4.01314 2.13105 0.007298 0.010010 -0.014527 19.18268 4.01314 6.97869 -0.007298 0.010010 0.014527 9.22091 4.00784 7.10221 -0.007298 -0.010010 0.014527 9.76357 4.00784 2.25457 0.007298 -0.010010 -0.014527 21.35215 5.27003 4.70090 0.059540 0.037313 -0.067851 17.55588 5.27003 4.40884 -0.059540 0.037313 0.067851 7.59411 2.75095 4.53236 -0.059540 -0.037313 0.067851 11.39037 2.75095 4.82441 0.059540 -0.037313 -0.067851 17.05600 2.75351 9.26997 0.012200 -0.006214 0.044026 21.85203 2.75351 -0.16023 -0.012200 -0.006214 -0.044026 11.89025 5.26748 -0.03671 -0.012200 0.006214 -0.044026 7.09423 5.26748 9.39348 0.012200 0.006214 0.044026 3.92581 -0.00000 2.54112 0.000704 -0.000000 0.009435 15.05867 -0.00000 6.81565 -0.000704 -0.000000 -0.009435 2.24090 -0.00000 5.76733 0.008108 -0.000000 0.017708 16.74358 -0.00000 3.58945 -0.008108 -0.000000 -0.017708 23.45732 6.22430 0.99803 0.001304 0.002750 -0.011644 15.45071 6.22430 8.11171 -0.001304 0.002750 0.011644 5.48894 1.79669 8.23523 -0.001304 -0.002750 0.011644 13.49554 1.79669 1.12154 0.001304 -0.002750 -0.011644 20.45319 3.86231 8.56659 0.012953 0.021167 0.018971 18.45483 3.86231 0.54315 -0.012953 0.021167 -0.018971 8.49306 4.15868 0.66667 -0.012953 -0.021167 -0.018971 10.49142 4.15868 8.69010 0.012953 -0.021167 0.018971 20.95201 4.16701 3.80067 -0.019346 -0.030867 0.020333 17.95602 4.16701 5.30907 0.019346 -0.030867 -0.020333 7.99425 3.85398 5.43258 0.019346 0.030867 -0.020333 10.99024 3.85398 3.92419 -0.019346 0.030867 0.020333 20.76765 5.08077 6.04230 -0.006819 -0.027833 0.030680 18.14038 5.08077 3.06744 0.006819 -0.027833 -0.030680 8.17861 2.94022 3.19096 0.006819 0.027833 -0.030680 10.80588 2.94022 6.16581 -0.006819 0.027833 0.030680 20.90779 6.58453 4.11499 0.001299 0.027910 0.006562 18.00024 6.58453 4.99475 -0.001299 0.027910 -0.006562 8.03847 1.43645 5.11827 -0.001299 -0.027910 -0.006562 10.94601 1.43645 4.23850 0.001299 -0.027910 0.006562 20.38934 1.45372 8.86658 0.016763 -0.011409 0.023773 18.51869 1.45372 0.24316 -0.016763 -0.011409 -0.023773 8.55692 6.56727 0.36667 -0.016763 0.011409 -0.023773 10.42756 6.56727 8.99010 0.016763 0.011409 0.023773 21.31615 2.95869 1.21661 0.018756 -0.000538 -0.027018 17.59187 2.95869 7.89313 -0.018756 -0.000538 0.027018 7.63010 5.06230 8.01665 -0.018756 0.000538 0.027018 11.35438 5.06230 1.34012 0.018756 0.000538 -0.027018 22.83995 5.34275 4.80616 -0.024897 -0.005679 0.021032 16.06808 5.34275 4.30358 0.024897 -0.005679 -0.021032 6.10631 2.67824 4.42709 0.024897 0.005679 -0.021032 12.87817 2.67824 4.92968 -0.024897 0.005679 0.021032 3.39856 2.68941 0.10359 -0.015915 0.008178 0.016021 15.58592 2.68941 9.25318 0.015915 0.008178 -0.016021 25.54770 5.33158 9.12967 0.015915 -0.008178 -0.016021 13.36033 5.33158 -0.01993 -0.015915 -0.008178 0.016021 0.77433 -0.00000 1.92786 0.063079 -0.000000 -0.080599 18.21015 -0.00000 7.42891 -0.063079 -0.000000 0.080599 10.00502 -0.00000 6.64122 0.035687 -0.000000 -0.032721 8.97946 -0.00000 2.71555 -0.035687 -0.000000 0.032721 3.64907 2.73162 6.11735 -0.025725 -0.000625 -0.005155 15.33541 2.73162 3.23942 0.025725 -0.000625 0.005155 25.29718 5.28936 3.11591 0.025725 0.000625 0.005155 13.61085 5.28936 5.99383 -0.025725 0.000625 -0.005155 20.45509 5.83801 1.46924 0.024013 0.006801 -0.008348 18.45293 5.83801 7.64050 -0.024013 0.006801 0.008348 8.49116 2.18298 7.76401 -0.024013 -0.006801 0.008348 10.49332 2.18298 1.59276 0.024013 -0.006801 -0.008348 19.82250 2.17403 6.22990 0.010918 0.018597 0.028110 19.08553 2.17403 2.87984 -0.010918 0.018597 -0.028110 9.12375 5.84696 3.00335 -0.010918 -0.018597 -0.028110 9.86073 5.84696 6.35342 0.010918 -0.018597 0.028110 3.61275 3.00255 3.19084 -0.003206 -0.010521 0.001707 15.37173 3.00255 6.16593 0.003206 -0.010521 -0.001707 25.33351 5.01844 6.04242 0.003206 0.010521 -0.001707 13.57452 5.01844 3.06732 -0.003206 0.010521 0.001707 12.27584 -0.00000 7.94141 -0.014958 -0.000000 -0.051903 6.70864 -0.00000 1.41536 0.014958 -0.000000 0.051903 1.74650 -0.00000 2.08699 -0.073322 -0.000000 0.016837 17.23798 -0.00000 7.26978 0.073322 -0.000000 -0.016837 0.35489 -0.00000 2.80274 -0.024344 -0.000000 0.065036 18.62959 -0.00000 6.55403 0.024344 -0.000000 -0.065036 10.92129 -0.00000 7.03787 0.017020 -0.000000 0.039879 8.06319 -0.00000 2.31890 -0.017020 -0.000000 -0.039879 9.41185 -0.00000 7.40978 -0.014677 -0.000000 0.026163 9.57263 -0.00000 1.94699 0.014677 -0.000000 -0.026163 4.25849 2.43229 6.85858 0.024339 0.001546 0.012566 14.72599 2.43229 2.49819 -0.024339 0.001546 -0.012566 24.68777 5.58869 2.37468 -0.024339 -0.001546 -0.012566 14.22026 5.58869 6.73506 0.024339 -0.001546 0.012566 3.11244 1.93113 5.88241 0.003513 0.000579 -0.001531 15.87204 1.93113 3.47436 -0.003513 0.000579 0.001531 25.83381 6.08986 3.35085 -0.003513 -0.000579 0.001531 13.07422 6.08986 5.75889 0.003513 -0.000579 -0.001531 21.34563 5.79849 1.04056 -0.008696 -0.013191 -0.013006 17.56239 5.79849 8.06918 0.008696 -0.013191 0.013006 7.60062 2.22250 8.19269 0.008696 0.013191 0.013006 11.38386 2.22250 1.16408 -0.008696 0.013191 -0.013006 20.64035 6.28142 2.33266 -0.024130 -0.005058 0.021656 18.26768 6.28142 6.77708 0.024130 -0.005058 -0.021656 8.30590 1.73957 6.90060 0.024130 0.005058 -0.021656 10.67858 1.73957 2.45618 -0.024130 0.005058 0.021656 20.50344 2.08545 5.53863 0.016135 0.008327 -0.033060 18.40459 2.08545 3.57111 -0.016135 0.008327 0.033060 8.44281 5.93554 3.69463 -0.016135 -0.008327 0.033060 10.54167 5.93554 5.66215 0.016135 -0.008327 -0.033060 20.16367 1.69731 7.02577 -0.002803 -0.011780 -0.006373 18.74436 1.69731 2.08397 0.002803 -0.011780 0.006373 8.78258 6.32368 2.20748 0.002803 0.011780 0.006373 10.20190 6.32368 7.14929 -0.002803 0.011780 -0.006373 3.69911 2.02089 3.10047 -0.007138 0.012044 0.006794 15.28538 2.02089 6.25631 0.007138 0.012044 -0.006794 25.24715 6.00010 6.13279 0.007138 -0.012044 -0.006794 13.66088 6.00010 2.97695 -0.007138 -0.012044 0.006794 22.69604 3.21635 2.47252 0.004617 -0.007679 0.004351 16.21199 3.21635 6.63721 -0.004617 -0.007679 -0.004351 6.25021 4.80464 6.76073 -0.004617 0.007679 -0.004351 12.73427 4.80464 2.59604 0.004617 0.007679 0.004351 13.22101 -0.00000 7.63731 -0.014331 -0.000000 0.042340 5.76347 -0.00000 1.71947 0.014331 -0.000000 -0.042340 12.25272 -0.00000 8.92214 0.028004 -0.000000 -0.023535 6.73176 -0.00000 0.43463 -0.028004 -0.000000 0.023535 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8355631309 eV energy without entropy= -689.8355631309 energy(sigma->0) = -689.83556313 d Force = 0.9512032E-04[-0.145E-02, 0.164E-02] d Energy = 0.1580481E-03-0.629E-04 d Force =-0.2995258E+01[-0.298E+01,-0.301E+01] d Ewald =-0.4748345E+01 0.175E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1338801E-02 (-0.5231930E-01) number of electron 560.0000011 magnetization augmentation part 35.0835915 magnetization free energy = -0.677539289874E+03 energy without entropy= -0.677539289874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1040492E-02 (-0.1239953E-02) number of electron 560.0000011 magnetization augmentation part 35.0871977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8463 0.8463 free energy = -0.677540330366E+03 energy without entropy= -0.677540330366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5278117E-04 (-0.2582629E-04) number of electron 560.0000011 magnetization augmentation part 35.0877302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3641 1.0204 1.7078 free energy = -0.677540277584E+03 energy without entropy= -0.677540277584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1679044E-04 (-0.2226120E-04) number of electron 560.0000011 magnetization augmentation part 35.0874618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3143 2.1322 0.9053 0.9053 free energy = -0.677540260794E+03 energy without entropy= -0.677540260794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) :-0.4428657E-06 (-0.3352896E-05) number of electron 560.0000011 magnetization augmentation part 35.0874618 magnetization free energy = -0.677540261237E+03 energy without entropy= -0.677540261237E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5536 2 -35.5536 3 -35.1916 4 -35.1916 5 -35.1028 6 -35.1028 7 -35.1028 8 -35.1028 9 -39.1498 10 -39.2114 11 -39.0883 12 -39.0883 13 -39.0881 14 -39.0881 15 -39.0881 16 -39.0881 17 -95.1577 18 -95.1577 19 -95.1577 20 -95.1577 21 -94.8871 22 -94.8871 23 -94.8871 24 -94.8871 25 -93.9017 26 -93.9017 27 -93.3799 28 -93.3799 29 -93.2619 30 -93.2619 31 -93.2619 32 -93.2619 33 -74.4451 34 -74.4451 35 -74.4451 36 -74.4451 37 -74.6506 38 -74.6506 39 -74.6506 40 -74.6506 41 -74.6559 42 -74.6559 43 -74.6559 44 -74.6559 45 -74.8305 46 -74.8305 47 -74.8305 48 -74.8305 49 -74.6309 50 -74.6309 51 -74.6309 52 -74.6309 53 -74.5452 54 -74.5452 55 -74.5452 56 -74.5452 57 -74.7237 58 -74.7237 59 -74.7237 60 -74.7237 61 -74.2147 62 -74.2147 63 -74.2147 64 -74.2147 65 -75.2127 66 -75.2127 67 -74.9233 68 -74.9233 69 -75.1344 70 -75.1344 71 -75.1344 72 -75.1344 73 -74.8910 74 -74.8910 75 -74.8910 76 -74.8910 77 -75.3184 78 -75.3184 79 -75.3184 80 -75.3184 81 -75.1711 82 -75.1711 83 -75.1711 84 -75.1711 85 -75.0720 86 -75.0720 87 -38.7214 88 -38.7214 89 -39.1191 90 -39.1191 91 -38.0765 92 -38.0765 93 -39.0053 94 -39.0053 95 -38.2878 96 -38.2878 97 -38.2878 98 -38.2878 99 -38.6017 100 -38.6017 101 -38.6017 102 -38.6017 103 -38.2875 104 -38.2875 105 -38.2875 106 -38.2875 107 -38.5291 108 -38.5291 109 -38.5291 110 -38.5291 111 -39.0841 112 -39.0841 113 -39.0841 114 -39.0841 115 -38.7508 116 -38.7508 117 -38.7508 118 -38.7508 119 -38.6576 120 -38.6576 121 -38.6576 122 -38.6576 123 -38.5208 124 -38.5208 125 -38.5208 126 -38.5208 127 -38.5827 128 -38.5827 129 -38.7455 130 -38.7455 E-fermi : -0.2803 XC(G=0): -8.5149 alpha+bet : -7.6865 Fermi energy: -0.2803118689 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2692 2.00000 2 -28.2692 2.00000 3 -27.9240 2.00000 4 -27.9240 2.00000 5 -27.8305 2.00000 6 -27.8305 2.00000 7 -27.8245 2.00000 8 -27.8244 2.00000 9 -23.5794 2.00000 10 -23.5706 2.00000 11 -23.5145 2.00000 12 -23.5116 2.00000 13 -23.2868 2.00000 14 -23.2811 2.00000 15 -23.2258 2.00000 16 -23.2213 2.00000 17 -20.0962 2.00000 18 -20.0746 2.00000 19 -20.0280 2.00000 20 -20.0113 2.00000 21 -19.9564 2.00000 22 -19.9306 2.00000 23 -19.9286 2.00000 24 -19.9284 2.00000 25 -19.8474 2.00000 26 -19.8381 2.00000 27 -19.8374 2.00000 28 -19.8295 2.00000 29 -19.7444 2.00000 30 -19.7414 2.00000 31 -19.7079 2.00000 32 -19.7063 2.00000 33 -19.6951 2.00000 34 -19.6858 2.00000 35 -19.6810 2.00000 36 -19.6737 2.00000 37 -19.4393 2.00000 38 -19.4055 2.00000 39 -19.3884 2.00000 40 -19.3875 2.00000 41 -19.3392 2.00000 42 -19.3387 2.00000 43 -19.3353 2.00000 44 -19.3291 2.00000 45 -19.3130 2.00000 46 -19.3049 2.00000 47 -19.2481 2.00000 48 -19.2347 2.00000 49 -19.2149 2.00000 50 -19.1725 2.00000 51 -19.1308 2.00000 52 -19.1171 2.00000 53 -19.1129 2.00000 54 -19.0961 2.00000 55 -19.0494 2.00000 56 -19.0473 2.00000 57 -19.0404 2.00000 58 -19.0260 2.00000 59 -18.9951 2.00000 60 -18.9723 2.00000 61 -18.9359 2.00000 62 -18.9093 2.00000 63 -13.5504 2.00000 64 -13.5490 2.00000 65 -13.0079 2.00000 66 -13.0021 2.00000 67 -12.9524 2.00000 68 -12.9496 2.00000 69 -12.8725 2.00000 70 -12.8693 2.00000 71 -11.7702 2.00000 72 -11.7701 2.00000 73 -11.7681 2.00000 74 -11.7665 2.00000 75 -11.7428 2.00000 76 -11.7427 2.00000 77 -11.4563 2.00000 78 -11.4526 2.00000 79 -11.4271 2.00000 80 -11.4229 2.00000 81 -11.4197 2.00000 82 -11.4176 2.00000 83 -11.4011 2.00000 84 -11.3969 2.00000 85 -11.3729 2.00000 86 -11.3692 2.00000 87 -11.3443 2.00000 88 -11.3403 2.00000 89 -11.3173 2.00000 90 -11.3143 2.00000 91 -11.3133 2.00000 92 -11.3130 2.00000 93 -11.3027 2.00000 94 -11.3011 2.00000 95 -9.6235 2.00000 96 -9.4575 2.00000 97 -9.4185 2.00000 98 -9.2790 2.00000 99 -9.2525 2.00000 100 -9.0430 2.00000 101 -9.0308 2.00000 102 -8.8804 2.00000 103 -8.1314 2.00000 104 -8.0120 2.00000 105 -7.9124 2.00000 106 -7.8939 2.00000 107 -7.8657 2.00000 108 -7.8598 2.00000 109 -7.8020 2.00000 110 -7.7947 2.00000 111 -7.7625 2.00000 112 -7.6847 2.00000 113 -7.6726 2.00000 114 -7.6519 2.00000 115 -7.6219 2.00000 116 -7.5951 2.00000 117 -7.5778 2.00000 118 -7.5528 2.00000 119 -7.5081 2.00000 120 -7.5059 2.00000 121 -7.4281 2.00000 122 -7.3509 2.00000 123 -7.3482 2.00000 124 -7.2332 2.00000 125 -7.1602 2.00000 126 -7.1514 2.00000 127 -7.1239 2.00000 128 -7.0551 2.00000 129 -6.9471 2.00000 130 -6.9050 2.00000 131 -6.8112 2.00000 132 -6.8041 2.00000 133 -6.7642 2.00000 134 -6.7491 2.00000 135 -6.7033 2.00000 136 -6.6622 2.00000 137 -6.5673 2.00000 138 -6.5465 2.00000 139 -6.5400 2.00000 140 -6.4266 2.00000 141 -6.4113 2.00000 142 -6.4023 2.00000 143 -6.2759 2.00000 144 -6.2682 2.00000 145 -6.1203 2.00000 146 -6.1163 2.00000 147 -5.9284 2.00000 148 -5.8890 2.00000 149 -5.5338 2.00000 150 -5.4951 2.00000 151 -5.3556 2.00000 152 -5.3360 2.00000 153 -5.1295 2.00000 154 -5.0656 2.00000 155 -5.0654 2.00000 156 -5.0078 2.00000 157 -4.9982 2.00000 158 -4.8450 2.00000 159 -4.7392 2.00000 160 -4.7214 2.00000 161 -4.7107 2.00000 162 -4.6175 2.00000 163 -4.5911 2.00000 164 -4.5505 2.00000 165 -4.5173 2.00000 166 -4.4857 2.00000 167 -4.3350 2.00000 168 -4.3212 2.00000 169 -3.9537 2.00000 170 -3.8774 2.00000 171 -3.8515 2.00000 172 -3.8111 2.00000 173 -3.7858 2.00000 174 -3.7607 2.00000 175 -3.6743 2.00000 176 -3.6432 2.00000 177 -3.6356 2.00000 178 -3.6121 2.00000 179 -3.5684 2.00000 180 -3.5216 2.00000 181 -3.4322 2.00000 182 -3.4315 2.00000 183 -3.4293 2.00000 184 -3.4039 2.00000 185 -3.3639 2.00000 186 -3.3476 2.00000 187 -3.3204 2.00000 188 -3.2896 2.00000 189 -3.2875 2.00000 190 -3.2657 2.00000 191 -3.2054 2.00000 192 -3.1571 2.00000 193 -3.1415 2.00000 194 -3.1171 2.00000 195 -3.0853 2.00000 196 -3.0087 2.00000 197 -3.0052 2.00000 198 -2.9905 2.00000 199 -2.9711 2.00000 200 -2.9198 2.00000 201 -2.9044 2.00000 202 -2.8284 2.00000 203 -2.7798 2.00000 204 -2.7650 2.00000 205 -2.7584 2.00000 206 -2.7258 2.00000 207 -2.7076 2.00000 208 -2.6923 2.00000 209 -2.5739 2.00000 210 -2.5595 2.00000 211 -2.4653 2.00000 212 -2.4336 2.00000 213 -2.4292 2.00000 214 -2.4219 2.00000 215 -2.3506 2.00000 216 -2.3401 2.00000 217 -2.3265 2.00000 218 -2.2717 2.00000 219 -2.2516 2.00000 220 -2.1792 2.00000 221 -2.1081 2.00000 222 -2.1052 2.00000 223 -2.0926 2.00000 224 -1.9744 2.00000 225 -1.9708 2.00000 226 -1.9586 2.00000 227 -1.9417 2.00000 228 -1.9266 2.00000 229 -1.7172 2.00000 230 -1.7126 2.00000 231 -1.7050 2.00000 232 -1.6927 2.00000 233 -1.6583 2.00000 234 -1.6558 2.00000 235 -1.5732 2.00000 236 -1.5461 2.00000 237 -1.4646 2.00000 238 -1.4515 2.00000 239 -1.4461 2.00000 240 -1.3741 2.00000 241 -1.3436 2.00000 242 -1.3431 2.00000 243 -1.3337 2.00000 244 -1.3284 2.00000 245 -1.3080 2.00000 246 -1.2622 2.00000 247 -1.2532 2.00000 248 -1.2346 2.00000 249 -1.2310 2.00000 250 -1.2020 2.00000 251 -1.1706 2.00000 252 -1.1435 2.00000 253 -1.1398 2.00000 254 -1.1100 2.00000 255 -1.1087 2.00000 256 -1.0947 2.00000 257 -1.0758 2.00000 258 -1.0670 2.00000 259 -1.0657 2.00000 260 -1.0470 2.00000 261 -1.0247 2.00000 262 -1.0190 2.00000 263 -1.0081 2.00000 264 -1.0074 2.00000 265 -1.0060 2.00000 266 -0.9927 2.00000 267 -0.9387 2.00000 268 -0.9255 2.00000 269 -0.9037 2.00000 270 -0.8867 2.00000 271 -0.8430 2.00000 272 -0.8428 2.00000 273 -0.8397 2.00000 274 -0.8180 2.00000 275 -0.7444 2.00000 276 -0.7364 2.00000 277 -0.7288 2.00000 278 -0.7195 2.00000 279 -0.5295 2.00000 280 -0.5193 2.00000 281 4.4264 0.00000 282 5.5629 0.00000 283 5.7349 0.00000 284 6.0612 0.00000 285 6.1646 0.00000 286 6.3211 0.00000 287 6.3958 0.00000 288 6.4362 0.00000 289 6.5839 0.00000 290 6.6951 0.00000 291 6.7798 0.00000 292 6.8792 0.00000 293 6.9408 0.00000 294 6.9679 0.00000 295 7.1154 0.00000 296 7.1166 0.00000 297 7.1330 0.00000 298 7.2155 0.00000 299 7.3270 0.00000 300 7.4234 0.00000 301 7.4516 0.00000 302 7.4784 0.00000 303 7.5218 0.00000 304 7.5467 0.00000 305 7.5488 0.00000 306 7.5687 0.00000 307 7.5778 0.00000 308 7.6932 0.00000 309 7.7083 0.00000 310 7.7484 0.00000 311 7.7804 0.00000 312 7.7906 0.00000 313 7.8236 0.00000 314 7.9061 0.00000 315 7.9175 0.00000 316 7.9194 0.00000 317 7.9537 0.00000 318 7.9582 0.00000 319 7.9850 0.00000 320 8.0132 0.00000 321 8.0443 0.00000 322 8.0560 0.00000 323 8.1033 0.00000 324 8.1677 0.00000 325 8.2290 0.00000 326 8.2308 0.00000 327 8.2331 0.00000 328 8.2768 0.00000 329 8.3348 0.00000 330 8.3692 0.00000 331 8.4152 0.00000 332 8.4550 0.00000 333 8.4702 0.00000 334 8.4820 0.00000 335 8.4891 0.00000 336 8.5226 0.00000 337 8.5518 0.00000 338 8.5692 0.00000 339 8.6654 0.00000 340 8.6833 0.00000 341 8.6903 0.00000 342 8.7168 0.00000 343 8.7315 0.00000 344 8.7488 0.00000 345 8.7628 0.00000 346 8.8218 0.00000 347 8.8437 0.00000 348 8.8859 0.00000 349 8.9122 0.00000 350 8.9848 0.00000 351 8.9906 0.00000 352 9.0125 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2692 2.00000 2 -28.2692 2.00000 3 -27.9240 2.00000 4 -27.9240 2.00000 5 -27.8305 2.00000 6 -27.8305 2.00000 7 -27.8244 2.00000 8 -27.8244 2.00000 9 -23.5786 2.00000 10 -23.5714 2.00000 11 -23.5153 2.00000 12 -23.5108 2.00000 13 -23.2872 2.00000 14 -23.2807 2.00000 15 -23.2253 2.00000 16 -23.2217 2.00000 17 -20.0961 2.00000 18 -20.0740 2.00000 19 -20.0283 2.00000 20 -20.0127 2.00000 21 -19.9528 2.00000 22 -19.9326 2.00000 23 -19.9285 2.00000 24 -19.9284 2.00000 25 -19.8492 2.00000 26 -19.8392 2.00000 27 -19.8357 2.00000 28 -19.8297 2.00000 29 -19.7431 2.00000 30 -19.7426 2.00000 31 -19.7105 2.00000 32 -19.7045 2.00000 33 -19.6898 2.00000 34 -19.6879 2.00000 35 -19.6844 2.00000 36 -19.6723 2.00000 37 -19.4376 2.00000 38 -19.4058 2.00000 39 -19.3902 2.00000 40 -19.3884 2.00000 41 -19.3429 2.00000 42 -19.3369 2.00000 43 -19.3329 2.00000 44 -19.3303 2.00000 45 -19.3130 2.00000 46 -19.3021 2.00000 47 -19.2548 2.00000 48 -19.2315 2.00000 49 -19.2073 2.00000 50 -19.1781 2.00000 51 -19.1296 2.00000 52 -19.1172 2.00000 53 -19.1126 2.00000 54 -19.0968 2.00000 55 -19.0494 2.00000 56 -19.0474 2.00000 57 -19.0409 2.00000 58 -19.0253 2.00000 59 -18.9952 2.00000 60 -18.9721 2.00000 61 -18.9359 2.00000 62 -18.9095 2.00000 63 -13.5497 2.00000 64 -13.5497 2.00000 65 -13.0053 2.00000 66 -13.0048 2.00000 67 -12.9512 2.00000 68 -12.9508 2.00000 69 -12.8709 2.00000 70 -12.8706 2.00000 71 -11.7704 2.00000 72 -11.7700 2.00000 73 -11.7676 2.00000 74 -11.7670 2.00000 75 -11.7428 2.00000 76 -11.7427 2.00000 77 -11.4547 2.00000 78 -11.4546 2.00000 79 -11.4268 2.00000 80 -11.4266 2.00000 81 -11.4165 2.00000 82 -11.4163 2.00000 83 -11.3999 2.00000 84 -11.3997 2.00000 85 -11.3709 2.00000 86 -11.3708 2.00000 87 -11.3422 2.00000 88 -11.3422 2.00000 89 -11.3162 2.00000 90 -11.3158 2.00000 91 -11.3133 2.00000 92 -11.3131 2.00000 93 -11.3018 2.00000 94 -11.3018 2.00000 95 -9.6109 2.00000 96 -9.4915 2.00000 97 -9.4025 2.00000 98 -9.2898 2.00000 99 -9.2119 2.00000 100 -9.0961 2.00000 101 -8.9969 2.00000 102 -8.8875 2.00000 103 -8.1232 2.00000 104 -8.0131 2.00000 105 -7.9563 2.00000 106 -7.8704 2.00000 107 -7.8589 2.00000 108 -7.8497 2.00000 109 -7.8006 2.00000 110 -7.8001 2.00000 111 -7.7386 2.00000 112 -7.7339 2.00000 113 -7.6318 2.00000 114 -7.6273 2.00000 115 -7.6216 2.00000 116 -7.6093 2.00000 117 -7.5772 2.00000 118 -7.5705 2.00000 119 -7.5086 2.00000 120 -7.5009 2.00000 121 -7.4171 2.00000 122 -7.3648 2.00000 123 -7.3089 2.00000 124 -7.2477 2.00000 125 -7.1931 2.00000 126 -7.1543 2.00000 127 -7.1269 2.00000 128 -7.1166 2.00000 129 -6.8925 2.00000 130 -6.8760 2.00000 131 -6.8395 2.00000 132 -6.8042 2.00000 133 -6.7572 2.00000 134 -6.7102 2.00000 135 -6.7045 2.00000 136 -6.6608 2.00000 137 -6.6022 2.00000 138 -6.5678 2.00000 139 -6.5194 2.00000 140 -6.4285 2.00000 141 -6.4125 2.00000 142 -6.4020 2.00000 143 -6.2720 2.00000 144 -6.2699 2.00000 145 -6.1266 2.00000 146 -6.1080 2.00000 147 -5.9206 2.00000 148 -5.8972 2.00000 149 -5.5208 2.00000 150 -5.5038 2.00000 151 -5.3752 2.00000 152 -5.3326 2.00000 153 -5.1060 2.00000 154 -5.0928 2.00000 155 -5.0590 2.00000 156 -5.0078 2.00000 157 -4.9312 2.00000 158 -4.9023 2.00000 159 -4.7432 2.00000 160 -4.7383 2.00000 161 -4.6467 2.00000 162 -4.6251 2.00000 163 -4.5878 2.00000 164 -4.5734 2.00000 165 -4.5150 2.00000 166 -4.5045 2.00000 167 -4.3420 2.00000 168 -4.3181 2.00000 169 -3.9635 2.00000 170 -3.8924 2.00000 171 -3.8314 2.00000 172 -3.8093 2.00000 173 -3.7835 2.00000 174 -3.7512 2.00000 175 -3.6939 2.00000 176 -3.6780 2.00000 177 -3.6077 2.00000 178 -3.6005 2.00000 179 -3.5722 2.00000 180 -3.5436 2.00000 181 -3.4369 2.00000 182 -3.4291 2.00000 183 -3.4082 2.00000 184 -3.3906 2.00000 185 -3.3459 2.00000 186 -3.3452 2.00000 187 -3.3247 2.00000 188 -3.3174 2.00000 189 -3.2777 2.00000 190 -3.2612 2.00000 191 -3.2153 2.00000 192 -3.1380 2.00000 193 -3.1328 2.00000 194 -3.1047 2.00000 195 -3.0821 2.00000 196 -3.0485 2.00000 197 -3.0442 2.00000 198 -2.9998 2.00000 199 -2.9492 2.00000 200 -2.8979 2.00000 201 -2.8674 2.00000 202 -2.8552 2.00000 203 -2.7659 2.00000 204 -2.7642 2.00000 205 -2.7424 2.00000 206 -2.7307 2.00000 207 -2.7112 2.00000 208 -2.6962 2.00000 209 -2.5837 2.00000 210 -2.5520 2.00000 211 -2.4571 2.00000 212 -2.4544 2.00000 213 -2.4059 2.00000 214 -2.4011 2.00000 215 -2.3626 2.00000 216 -2.3371 2.00000 217 -2.3307 2.00000 218 -2.3085 2.00000 219 -2.2577 2.00000 220 -2.1519 2.00000 221 -2.1234 2.00000 222 -2.0939 2.00000 223 -2.0880 2.00000 224 -1.9800 2.00000 225 -1.9760 2.00000 226 -1.9532 2.00000 227 -1.9499 2.00000 228 -1.9335 2.00000 229 -1.7174 2.00000 230 -1.7137 2.00000 231 -1.6918 2.00000 232 -1.6829 2.00000 233 -1.6730 2.00000 234 -1.6254 2.00000 235 -1.5661 2.00000 236 -1.5639 2.00000 237 -1.4746 2.00000 238 -1.4726 2.00000 239 -1.4276 2.00000 240 -1.3701 2.00000 241 -1.3663 2.00000 242 -1.3424 2.00000 243 -1.3173 2.00000 244 -1.3141 2.00000 245 -1.3025 2.00000 246 -1.2753 2.00000 247 -1.2625 2.00000 248 -1.2473 2.00000 249 -1.2210 2.00000 250 -1.1882 2.00000 251 -1.1770 2.00000 252 -1.1497 2.00000 253 -1.1421 2.00000 254 -1.1398 2.00000 255 -1.1027 2.00000 256 -1.1009 2.00000 257 -1.0874 2.00000 258 -1.0585 2.00000 259 -1.0529 2.00000 260 -1.0345 2.00000 261 -1.0337 2.00000 262 -1.0130 2.00000 263 -1.0012 2.00000 264 -0.9999 2.00000 265 -0.9788 2.00000 266 -0.9620 2.00000 267 -0.9539 2.00000 268 -0.9400 2.00000 269 -0.9119 2.00000 270 -0.8982 2.00000 271 -0.8759 2.00000 272 -0.8434 2.00000 273 -0.8409 2.00000 274 -0.8132 2.00000 275 -0.7596 2.00000 276 -0.7342 2.00000 277 -0.7236 2.00000 278 -0.6870 2.00000 279 -0.5381 2.00000 280 -0.5275 2.00000 281 4.7819 0.00000 282 4.9320 0.00000 283 5.8496 0.00000 284 5.9265 0.00000 285 6.2113 0.00000 286 6.3899 0.00000 287 6.4041 0.00000 288 6.4827 0.00000 289 6.6439 0.00000 290 6.7511 0.00000 291 6.8924 0.00000 292 6.9673 0.00000 293 7.0215 0.00000 294 7.0343 0.00000 295 7.0371 0.00000 296 7.1614 0.00000 297 7.1838 0.00000 298 7.2901 0.00000 299 7.3072 0.00000 300 7.3175 0.00000 301 7.3863 0.00000 302 7.3946 0.00000 303 7.4894 0.00000 304 7.5387 0.00000 305 7.5628 0.00000 306 7.6197 0.00000 307 7.6416 0.00000 308 7.6473 0.00000 309 7.6663 0.00000 310 7.7182 0.00000 311 7.7380 0.00000 312 7.7702 0.00000 313 7.8032 0.00000 314 7.8196 0.00000 315 7.8576 0.00000 316 7.9060 0.00000 317 7.9206 0.00000 318 7.9769 0.00000 319 7.9909 0.00000 320 8.0239 0.00000 321 8.0521 0.00000 322 8.1179 0.00000 323 8.1197 0.00000 324 8.1614 0.00000 325 8.2215 0.00000 326 8.2291 0.00000 327 8.2629 0.00000 328 8.2702 0.00000 329 8.3306 0.00000 330 8.3350 0.00000 331 8.3486 0.00000 332 8.3913 0.00000 333 8.4379 0.00000 334 8.4688 0.00000 335 8.5358 0.00000 336 8.5517 0.00000 337 8.5535 0.00000 338 8.5937 0.00000 339 8.6459 0.00000 340 8.6908 0.00000 341 8.7109 0.00000 342 8.7203 0.00000 343 8.7374 0.00000 344 8.7563 0.00000 345 8.7685 0.00000 346 8.8171 0.00000 347 8.8765 0.00000 348 8.9174 0.00000 349 8.9217 0.00000 350 8.9531 0.00000 351 8.9727 0.00000 352 9.0115 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2692 2.00000 2 -28.2692 2.00000 3 -27.9240 2.00000 4 -27.9240 2.00000 5 -27.8305 2.00000 6 -27.8305 2.00000 7 -27.8245 2.00000 8 -27.8244 2.00000 9 -23.5779 2.00000 10 -23.5721 2.00000 11 -23.5161 2.00000 12 -23.5100 2.00000 13 -23.2876 2.00000 14 -23.2803 2.00000 15 -23.2249 2.00000 16 -23.2221 2.00000 17 -20.0963 2.00000 18 -20.0743 2.00000 19 -20.0279 2.00000 20 -20.0114 2.00000 21 -19.9491 2.00000 22 -19.9327 2.00000 23 -19.9318 2.00000 24 -19.9301 2.00000 25 -19.8518 2.00000 26 -19.8374 2.00000 27 -19.8354 2.00000 28 -19.8295 2.00000 29 -19.7440 2.00000 30 -19.7414 2.00000 31 -19.7128 2.00000 32 -19.6989 2.00000 33 -19.6921 2.00000 34 -19.6891 2.00000 35 -19.6850 2.00000 36 -19.6710 2.00000 37 -19.4359 2.00000 38 -19.4061 2.00000 39 -19.3918 2.00000 40 -19.3889 2.00000 41 -19.3475 2.00000 42 -19.3371 2.00000 43 -19.3307 2.00000 44 -19.3278 2.00000 45 -19.3134 2.00000 46 -19.3003 2.00000 47 -19.2608 2.00000 48 -19.2242 2.00000 49 -19.2029 2.00000 50 -19.1845 2.00000 51 -19.1308 2.00000 52 -19.1176 2.00000 53 -19.1116 2.00000 54 -19.0964 2.00000 55 -19.0493 2.00000 56 -19.0475 2.00000 57 -19.0416 2.00000 58 -19.0245 2.00000 59 -18.9953 2.00000 60 -18.9719 2.00000 61 -18.9358 2.00000 62 -18.9097 2.00000 63 -13.5503 2.00000 64 -13.5491 2.00000 65 -13.0077 2.00000 66 -13.0025 2.00000 67 -12.9519 2.00000 68 -12.9498 2.00000 69 -12.8727 2.00000 70 -12.8689 2.00000 71 -11.7706 2.00000 72 -11.7699 2.00000 73 -11.7675 2.00000 74 -11.7671 2.00000 75 -11.7429 2.00000 76 -11.7426 2.00000 77 -11.4561 2.00000 78 -11.4528 2.00000 79 -11.4267 2.00000 80 -11.4236 2.00000 81 -11.4203 2.00000 82 -11.4171 2.00000 83 -11.4017 2.00000 84 -11.3964 2.00000 85 -11.3725 2.00000 86 -11.3700 2.00000 87 -11.3444 2.00000 88 -11.3400 2.00000 89 -11.3177 2.00000 90 -11.3140 2.00000 91 -11.3137 2.00000 92 -11.3126 2.00000 93 -11.3027 2.00000 94 -11.3012 2.00000 95 -9.6240 2.00000 96 -9.4512 2.00000 97 -9.4092 2.00000 98 -9.2677 2.00000 99 -9.2551 2.00000 100 -9.0764 2.00000 101 -9.0614 2.00000 102 -8.8368 2.00000 103 -8.1250 2.00000 104 -8.0193 2.00000 105 -7.9286 2.00000 106 -7.9048 2.00000 107 -7.8574 2.00000 108 -7.8527 2.00000 109 -7.8137 2.00000 110 -7.7964 2.00000 111 -7.7614 2.00000 112 -7.6660 2.00000 113 -7.6506 2.00000 114 -7.6434 2.00000 115 -7.6180 2.00000 116 -7.6019 2.00000 117 -7.5722 2.00000 118 -7.5609 2.00000 119 -7.5072 2.00000 120 -7.4843 2.00000 121 -7.4134 2.00000 122 -7.3902 2.00000 123 -7.3564 2.00000 124 -7.2533 2.00000 125 -7.1522 2.00000 126 -7.1501 2.00000 127 -7.1289 2.00000 128 -7.0629 2.00000 129 -6.9834 2.00000 130 -6.9141 2.00000 131 -6.7743 2.00000 132 -6.7727 2.00000 133 -6.7657 2.00000 134 -6.7193 2.00000 135 -6.6802 2.00000 136 -6.6796 2.00000 137 -6.6089 2.00000 138 -6.5800 2.00000 139 -6.5226 2.00000 140 -6.4201 2.00000 141 -6.4132 2.00000 142 -6.3948 2.00000 143 -6.2798 2.00000 144 -6.2647 2.00000 145 -6.1359 2.00000 146 -6.0967 2.00000 147 -5.9129 2.00000 148 -5.9057 2.00000 149 -5.5523 2.00000 150 -5.4532 2.00000 151 -5.3970 2.00000 152 -5.3291 2.00000 153 -5.1267 2.00000 154 -5.0942 2.00000 155 -5.0234 2.00000 156 -5.0127 2.00000 157 -4.9594 2.00000 158 -4.8564 2.00000 159 -4.7831 2.00000 160 -4.7330 2.00000 161 -4.6662 2.00000 162 -4.6033 2.00000 163 -4.5882 2.00000 164 -4.5468 2.00000 165 -4.5293 2.00000 166 -4.5142 2.00000 167 -4.3462 2.00000 168 -4.3161 2.00000 169 -3.9793 2.00000 170 -3.8707 2.00000 171 -3.8519 2.00000 172 -3.8113 2.00000 173 -3.7771 2.00000 174 -3.7642 2.00000 175 -3.6668 2.00000 176 -3.6484 2.00000 177 -3.6400 2.00000 178 -3.5878 2.00000 179 -3.5711 2.00000 180 -3.5542 2.00000 181 -3.4648 2.00000 182 -3.4237 2.00000 183 -3.4097 2.00000 184 -3.3910 2.00000 185 -3.3603 2.00000 186 -3.3345 2.00000 187 -3.3218 2.00000 188 -3.3037 2.00000 189 -3.2717 2.00000 190 -3.2578 2.00000 191 -3.2143 2.00000 192 -3.1692 2.00000 193 -3.1412 2.00000 194 -3.1039 2.00000 195 -3.0645 2.00000 196 -3.0373 2.00000 197 -3.0239 2.00000 198 -2.9765 2.00000 199 -2.9647 2.00000 200 -2.8937 2.00000 201 -2.8799 2.00000 202 -2.8267 2.00000 203 -2.7712 2.00000 204 -2.7642 2.00000 205 -2.7630 2.00000 206 -2.7283 2.00000 207 -2.7227 2.00000 208 -2.6829 2.00000 209 -2.5965 2.00000 210 -2.5441 2.00000 211 -2.4831 2.00000 212 -2.4389 2.00000 213 -2.3957 2.00000 214 -2.3919 2.00000 215 -2.3836 2.00000 216 -2.3361 2.00000 217 -2.3348 2.00000 218 -2.2586 2.00000 219 -2.2418 2.00000 220 -2.1950 2.00000 221 -2.1013 2.00000 222 -2.0992 2.00000 223 -2.0978 2.00000 224 -1.9859 2.00000 225 -1.9858 2.00000 226 -1.9720 2.00000 227 -1.9465 2.00000 228 -1.9281 2.00000 229 -1.7148 2.00000 230 -1.7065 2.00000 231 -1.6886 2.00000 232 -1.6854 2.00000 233 -1.6777 2.00000 234 -1.6248 2.00000 235 -1.5709 2.00000 236 -1.5579 2.00000 237 -1.4625 2.00000 238 -1.4576 2.00000 239 -1.4561 2.00000 240 -1.3928 2.00000 241 -1.3725 2.00000 242 -1.3311 2.00000 243 -1.3290 2.00000 244 -1.3224 2.00000 245 -1.2932 2.00000 246 -1.2904 2.00000 247 -1.2399 2.00000 248 -1.2252 2.00000 249 -1.2196 2.00000 250 -1.1952 2.00000 251 -1.1816 2.00000 252 -1.1499 2.00000 253 -1.1483 2.00000 254 -1.1300 2.00000 255 -1.0967 2.00000 256 -1.0812 2.00000 257 -1.0787 2.00000 258 -1.0717 2.00000 259 -1.0645 2.00000 260 -1.0530 2.00000 261 -1.0389 2.00000 262 -1.0369 2.00000 263 -0.9976 2.00000 264 -0.9801 2.00000 265 -0.9714 2.00000 266 -0.9622 2.00000 267 -0.9597 2.00000 268 -0.9261 2.00000 269 -0.8980 2.00000 270 -0.8869 2.00000 271 -0.8819 2.00000 272 -0.8688 2.00000 273 -0.8407 2.00000 274 -0.8150 2.00000 275 -0.7558 2.00000 276 -0.7409 2.00000 277 -0.7215 2.00000 278 -0.6928 2.00000 279 -0.5349 2.00000 280 -0.5215 2.00000 281 4.9777 0.00000 282 5.1264 0.00000 283 5.2063 0.00000 284 5.7405 0.00000 285 6.3257 0.00000 286 6.3758 0.00000 287 6.5874 0.00000 288 6.6691 0.00000 289 6.7712 0.00000 290 6.8224 0.00000 291 6.8576 0.00000 292 6.9030 0.00000 293 7.0255 0.00000 294 7.1102 0.00000 295 7.1250 0.00000 296 7.1395 0.00000 297 7.1629 0.00000 298 7.2063 0.00000 299 7.2489 0.00000 300 7.2881 0.00000 301 7.3451 0.00000 302 7.4988 0.00000 303 7.5027 0.00000 304 7.5529 0.00000 305 7.5882 0.00000 306 7.6203 0.00000 307 7.6573 0.00000 308 7.6637 0.00000 309 7.6817 0.00000 310 7.6900 0.00000 311 7.7595 0.00000 312 7.7667 0.00000 313 7.7923 0.00000 314 7.8256 0.00000 315 7.8444 0.00000 316 7.8924 0.00000 317 7.8943 0.00000 318 7.9044 0.00000 319 7.9044 0.00000 320 8.0107 0.00000 321 8.0286 0.00000 322 8.0794 0.00000 323 8.1693 0.00000 324 8.2026 0.00000 325 8.2094 0.00000 326 8.2432 0.00000 327 8.2533 0.00000 328 8.2559 0.00000 329 8.3578 0.00000 330 8.3851 0.00000 331 8.4050 0.00000 332 8.4389 0.00000 333 8.4450 0.00000 334 8.4983 0.00000 335 8.5109 0.00000 336 8.5114 0.00000 337 8.5381 0.00000 338 8.5681 0.00000 339 8.6108 0.00000 340 8.6130 0.00000 341 8.6490 0.00000 342 8.6595 0.00000 343 8.6978 0.00000 344 8.7847 0.00000 345 8.7948 0.00000 346 8.8068 0.00000 347 8.8324 0.00000 348 8.8611 0.00000 349 8.8857 0.00000 350 8.9485 0.00000 351 8.9766 0.00000 352 8.9806 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2692 2.00000 2 -28.2692 2.00000 3 -27.9240 2.00000 4 -27.9240 2.00000 5 -27.8305 2.00000 6 -27.8305 2.00000 7 -27.8245 2.00000 8 -27.8244 2.00000 9 -23.5791 2.00000 10 -23.5704 2.00000 11 -23.5144 2.00000 12 -23.5115 2.00000 13 -23.2871 2.00000 14 -23.2814 2.00000 15 -23.2259 2.00000 16 -23.2214 2.00000 17 -20.1017 2.00000 18 -20.0704 2.00000 19 -20.0444 2.00000 20 -19.9952 2.00000 21 -19.9518 2.00000 22 -19.9365 2.00000 23 -19.9272 2.00000 24 -19.9243 2.00000 25 -19.8500 2.00000 26 -19.8361 2.00000 27 -19.8346 2.00000 28 -19.8294 2.00000 29 -19.7439 2.00000 30 -19.7412 2.00000 31 -19.7172 2.00000 32 -19.7106 2.00000 33 -19.6948 2.00000 34 -19.6853 2.00000 35 -19.6846 2.00000 36 -19.6616 2.00000 37 -19.4333 2.00000 38 -19.4075 2.00000 39 -19.3877 2.00000 40 -19.3874 2.00000 41 -19.3392 2.00000 42 -19.3388 2.00000 43 -19.3360 2.00000 44 -19.3304 2.00000 45 -19.3121 2.00000 46 -19.3001 2.00000 47 -19.2484 2.00000 48 -19.2328 2.00000 49 -19.2175 2.00000 50 -19.1754 2.00000 51 -19.1287 2.00000 52 -19.1203 2.00000 53 -19.1140 2.00000 54 -19.0966 2.00000 55 -19.0505 2.00000 56 -19.0504 2.00000 57 -19.0405 2.00000 58 -19.0259 2.00000 59 -18.9945 2.00000 60 -18.9716 2.00000 61 -18.9361 2.00000 62 -18.9096 2.00000 63 -13.5522 2.00000 64 -13.5516 2.00000 65 -13.0093 2.00000 66 -13.0039 2.00000 67 -12.9448 2.00000 68 -12.9437 2.00000 69 -12.8730 2.00000 70 -12.8682 2.00000 71 -11.7711 2.00000 72 -11.7705 2.00000 73 -11.7683 2.00000 74 -11.7667 2.00000 75 -11.7450 2.00000 76 -11.7445 2.00000 77 -11.4565 2.00000 78 -11.4529 2.00000 79 -11.4277 2.00000 80 -11.4234 2.00000 81 -11.4194 2.00000 82 -11.4176 2.00000 83 -11.4023 2.00000 84 -11.3975 2.00000 85 -11.3728 2.00000 86 -11.3692 2.00000 87 -11.3446 2.00000 88 -11.3402 2.00000 89 -11.3165 2.00000 90 -11.3144 2.00000 91 -11.3144 2.00000 92 -11.3128 2.00000 93 -11.3029 2.00000 94 -11.3008 2.00000 95 -9.5769 2.00000 96 -9.3931 2.00000 97 -9.3717 2.00000 98 -9.3195 2.00000 99 -9.2013 2.00000 100 -9.1204 2.00000 101 -9.0975 2.00000 102 -8.9399 2.00000 103 -8.0870 2.00000 104 -8.0731 2.00000 105 -7.9985 2.00000 106 -7.8922 2.00000 107 -7.8810 2.00000 108 -7.8538 2.00000 109 -7.7889 2.00000 110 -7.7594 2.00000 111 -7.7419 2.00000 112 -7.6995 2.00000 113 -7.6679 2.00000 114 -7.6575 2.00000 115 -7.6399 2.00000 116 -7.6003 2.00000 117 -7.5580 2.00000 118 -7.5424 2.00000 119 -7.4907 2.00000 120 -7.4793 2.00000 121 -7.4495 2.00000 122 -7.3404 2.00000 123 -7.3342 2.00000 124 -7.2627 2.00000 125 -7.2246 2.00000 126 -7.1308 2.00000 127 -7.0533 2.00000 128 -7.0439 2.00000 129 -6.8960 2.00000 130 -6.8934 2.00000 131 -6.8486 2.00000 132 -6.8072 2.00000 133 -6.7328 2.00000 134 -6.7306 2.00000 135 -6.7024 2.00000 136 -6.6721 2.00000 137 -6.5527 2.00000 138 -6.5277 2.00000 139 -6.5102 2.00000 140 -6.4652 2.00000 141 -6.4518 2.00000 142 -6.3389 2.00000 143 -6.3320 2.00000 144 -6.3001 2.00000 145 -6.1210 2.00000 146 -6.1110 2.00000 147 -5.9233 2.00000 148 -5.8861 2.00000 149 -5.5400 2.00000 150 -5.4713 2.00000 151 -5.3375 2.00000 152 -5.3189 2.00000 153 -5.1576 2.00000 154 -5.0846 2.00000 155 -5.0374 2.00000 156 -5.0050 2.00000 157 -4.9880 2.00000 158 -4.8406 2.00000 159 -4.7385 2.00000 160 -4.7023 2.00000 161 -4.6950 2.00000 162 -4.6506 2.00000 163 -4.6310 2.00000 164 -4.5400 2.00000 165 -4.4947 2.00000 166 -4.4599 2.00000 167 -4.4249 2.00000 168 -4.3977 2.00000 169 -3.9390 2.00000 170 -3.9331 2.00000 171 -3.8883 2.00000 172 -3.7828 2.00000 173 -3.7610 2.00000 174 -3.7402 2.00000 175 -3.6426 2.00000 176 -3.6234 2.00000 177 -3.5595 2.00000 178 -3.4960 2.00000 179 -3.4907 2.00000 180 -3.4806 2.00000 181 -3.4784 2.00000 182 -3.4004 2.00000 183 -3.3809 2.00000 184 -3.3756 2.00000 185 -3.3466 2.00000 186 -3.3393 2.00000 187 -3.3031 2.00000 188 -3.2924 2.00000 189 -3.2917 2.00000 190 -3.2436 2.00000 191 -3.2320 2.00000 192 -3.2145 2.00000 193 -3.1750 2.00000 194 -3.1210 2.00000 195 -3.1106 2.00000 196 -3.0660 2.00000 197 -3.0425 2.00000 198 -3.0347 2.00000 199 -2.9784 2.00000 200 -2.9495 2.00000 201 -2.9052 2.00000 202 -2.8281 2.00000 203 -2.8193 2.00000 204 -2.8077 2.00000 205 -2.7901 2.00000 206 -2.7844 2.00000 207 -2.7178 2.00000 208 -2.7027 2.00000 209 -2.5709 2.00000 210 -2.5551 2.00000 211 -2.4651 2.00000 212 -2.4255 2.00000 213 -2.4204 2.00000 214 -2.3912 2.00000 215 -2.3708 2.00000 216 -2.3491 2.00000 217 -2.3198 2.00000 218 -2.1863 2.00000 219 -2.1829 2.00000 220 -2.1577 2.00000 221 -2.1225 2.00000 222 -2.0987 2.00000 223 -2.0580 2.00000 224 -1.9808 2.00000 225 -1.9625 2.00000 226 -1.9615 2.00000 227 -1.9581 2.00000 228 -1.9486 2.00000 229 -1.6970 2.00000 230 -1.6896 2.00000 231 -1.6823 2.00000 232 -1.6798 2.00000 233 -1.6737 2.00000 234 -1.6439 2.00000 235 -1.5874 2.00000 236 -1.5775 2.00000 237 -1.4959 2.00000 238 -1.4515 2.00000 239 -1.4474 2.00000 240 -1.3689 2.00000 241 -1.3548 2.00000 242 -1.3364 2.00000 243 -1.3245 2.00000 244 -1.3147 2.00000 245 -1.3093 2.00000 246 -1.2757 2.00000 247 -1.2417 2.00000 248 -1.2303 2.00000 249 -1.2280 2.00000 250 -1.1824 2.00000 251 -1.1669 2.00000 252 -1.1443 2.00000 253 -1.1389 2.00000 254 -1.1188 2.00000 255 -1.1101 2.00000 256 -1.0922 2.00000 257 -1.0874 2.00000 258 -1.0860 2.00000 259 -1.0776 2.00000 260 -1.0483 2.00000 261 -1.0390 2.00000 262 -1.0277 2.00000 263 -1.0143 2.00000 264 -1.0071 2.00000 265 -0.9929 2.00000 266 -0.9895 2.00000 267 -0.9470 2.00000 268 -0.9296 2.00000 269 -0.9267 2.00000 270 -0.8972 2.00000 271 -0.8870 2.00000 272 -0.8441 2.00000 273 -0.8403 2.00000 274 -0.8325 2.00000 275 -0.7689 2.00000 276 -0.7327 2.00000 277 -0.7305 2.00000 278 -0.7208 2.00000 279 -0.5335 2.00000 280 -0.5118 2.00000 281 4.9954 0.00000 282 5.2031 0.00000 283 5.9553 0.00000 284 5.9868 0.00000 285 6.0701 0.00000 286 6.2031 0.00000 287 6.3574 0.00000 288 6.5375 0.00000 289 6.5402 0.00000 290 6.5960 0.00000 291 6.7917 0.00000 292 6.8057 0.00000 293 6.8331 0.00000 294 6.9429 0.00000 295 7.0673 0.00000 296 7.0884 0.00000 297 7.1457 0.00000 298 7.1504 0.00000 299 7.1799 0.00000 300 7.3246 0.00000 301 7.3733 0.00000 302 7.4145 0.00000 303 7.4823 0.00000 304 7.5278 0.00000 305 7.5715 0.00000 306 7.5758 0.00000 307 7.6304 0.00000 308 7.6645 0.00000 309 7.7187 0.00000 310 7.7913 0.00000 311 7.8089 0.00000 312 7.8194 0.00000 313 7.8311 0.00000 314 7.8564 0.00000 315 7.8740 0.00000 316 7.9240 0.00000 317 7.9854 0.00000 318 8.0312 0.00000 319 8.0347 0.00000 320 8.0643 0.00000 321 8.1229 0.00000 322 8.1338 0.00000 323 8.1891 0.00000 324 8.1925 0.00000 325 8.2645 0.00000 326 8.2710 0.00000 327 8.3071 0.00000 328 8.3373 0.00000 329 8.3573 0.00000 330 8.3652 0.00000 331 8.3731 0.00000 332 8.4777 0.00000 333 8.5227 0.00000 334 8.5415 0.00000 335 8.5475 0.00000 336 8.5833 0.00000 337 8.5882 0.00000 338 8.6472 0.00000 339 8.6476 0.00000 340 8.6617 0.00000 341 8.6791 0.00000 342 8.7239 0.00000 343 8.7271 0.00000 344 8.7399 0.00000 345 8.8350 0.00000 346 8.8375 0.00000 347 8.8631 0.00000 348 8.8639 0.00000 349 8.9030 0.00000 350 8.9293 0.00000 351 8.9773 0.00000 352 8.9892 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2692 2.00000 2 -28.2692 2.00000 3 -27.9240 2.00000 4 -27.9240 2.00000 5 -27.8305 2.00000 6 -27.8305 2.00000 7 -27.8244 2.00000 8 -27.8244 2.00000 9 -23.5784 2.00000 10 -23.5711 2.00000 11 -23.5152 2.00000 12 -23.5107 2.00000 13 -23.2875 2.00000 14 -23.2810 2.00000 15 -23.2255 2.00000 16 -23.2219 2.00000 17 -20.1013 2.00000 18 -20.0704 2.00000 19 -20.0449 2.00000 20 -19.9953 2.00000 21 -19.9484 2.00000 22 -19.9352 2.00000 23 -19.9290 2.00000 24 -19.9271 2.00000 25 -19.8442 2.00000 26 -19.8389 2.00000 27 -19.8346 2.00000 28 -19.8327 2.00000 29 -19.7428 2.00000 30 -19.7427 2.00000 31 -19.7140 2.00000 32 -19.7140 2.00000 33 -19.6906 2.00000 34 -19.6891 2.00000 35 -19.6845 2.00000 36 -19.6608 2.00000 37 -19.4315 2.00000 38 -19.4077 2.00000 39 -19.3896 2.00000 40 -19.3882 2.00000 41 -19.3430 2.00000 42 -19.3369 2.00000 43 -19.3343 2.00000 44 -19.3306 2.00000 45 -19.3118 2.00000 46 -19.2989 2.00000 47 -19.2545 2.00000 48 -19.2285 2.00000 49 -19.2100 2.00000 50 -19.1813 2.00000 51 -19.1290 2.00000 52 -19.1197 2.00000 53 -19.1147 2.00000 54 -19.0960 2.00000 55 -19.0515 2.00000 56 -19.0496 2.00000 57 -19.0410 2.00000 58 -19.0251 2.00000 59 -18.9946 2.00000 60 -18.9714 2.00000 61 -18.9360 2.00000 62 -18.9099 2.00000 63 -13.5520 2.00000 64 -13.5518 2.00000 65 -13.0069 2.00000 66 -13.0066 2.00000 67 -12.9444 2.00000 68 -12.9440 2.00000 69 -12.8706 2.00000 70 -12.8704 2.00000 71 -11.7711 2.00000 72 -11.7707 2.00000 73 -11.7678 2.00000 74 -11.7672 2.00000 75 -11.7448 2.00000 76 -11.7447 2.00000 77 -11.4549 2.00000 78 -11.4549 2.00000 79 -11.4272 2.00000 80 -11.4269 2.00000 81 -11.4166 2.00000 82 -11.4163 2.00000 83 -11.4008 2.00000 84 -11.4007 2.00000 85 -11.3708 2.00000 86 -11.3708 2.00000 87 -11.3424 2.00000 88 -11.3423 2.00000 89 -11.3156 2.00000 90 -11.3153 2.00000 91 -11.3138 2.00000 92 -11.3137 2.00000 93 -11.3018 2.00000 94 -11.3017 2.00000 95 -9.5769 2.00000 96 -9.3924 2.00000 97 -9.3708 2.00000 98 -9.3126 2.00000 99 -9.2031 2.00000 100 -9.1287 2.00000 101 -9.1004 2.00000 102 -8.9350 2.00000 103 -8.0872 2.00000 104 -8.0713 2.00000 105 -8.0011 2.00000 106 -7.8977 2.00000 107 -7.8831 2.00000 108 -7.8226 2.00000 109 -7.7935 2.00000 110 -7.7675 2.00000 111 -7.7574 2.00000 112 -7.7344 2.00000 113 -7.6771 2.00000 114 -7.6273 2.00000 115 -7.6130 2.00000 116 -7.5856 2.00000 117 -7.5677 2.00000 118 -7.5461 2.00000 119 -7.4967 2.00000 120 -7.4753 2.00000 121 -7.4386 2.00000 122 -7.3453 2.00000 123 -7.3416 2.00000 124 -7.2651 2.00000 125 -7.2334 2.00000 126 -7.1236 2.00000 127 -7.0562 2.00000 128 -7.0397 2.00000 129 -6.9121 2.00000 130 -6.8799 2.00000 131 -6.8467 2.00000 132 -6.8132 2.00000 133 -6.7357 2.00000 134 -6.7161 2.00000 135 -6.7031 2.00000 136 -6.7011 2.00000 137 -6.5407 2.00000 138 -6.5156 2.00000 139 -6.4899 2.00000 140 -6.4853 2.00000 141 -6.4489 2.00000 142 -6.3390 2.00000 143 -6.3212 2.00000 144 -6.3175 2.00000 145 -6.1221 2.00000 146 -6.1086 2.00000 147 -5.9141 2.00000 148 -5.8960 2.00000 149 -5.5163 2.00000 150 -5.4820 2.00000 151 -5.3433 2.00000 152 -5.3351 2.00000 153 -5.1233 2.00000 154 -5.1193 2.00000 155 -5.0481 2.00000 156 -5.0072 2.00000 157 -4.9165 2.00000 158 -4.9030 2.00000 159 -4.7108 2.00000 160 -4.7000 2.00000 161 -4.6880 2.00000 162 -4.6663 2.00000 163 -4.5959 2.00000 164 -4.5887 2.00000 165 -4.4946 2.00000 166 -4.4650 2.00000 167 -4.4290 2.00000 168 -4.3940 2.00000 169 -3.9433 2.00000 170 -3.9417 2.00000 171 -3.8761 2.00000 172 -3.7657 2.00000 173 -3.7606 2.00000 174 -3.7493 2.00000 175 -3.6492 2.00000 176 -3.6125 2.00000 177 -3.5458 2.00000 178 -3.5086 2.00000 179 -3.4962 2.00000 180 -3.4912 2.00000 181 -3.4840 2.00000 182 -3.3916 2.00000 183 -3.3806 2.00000 184 -3.3804 2.00000 185 -3.3526 2.00000 186 -3.3245 2.00000 187 -3.3218 2.00000 188 -3.2879 2.00000 189 -3.2668 2.00000 190 -3.2446 2.00000 191 -3.2298 2.00000 192 -3.2078 2.00000 193 -3.1842 2.00000 194 -3.1009 2.00000 195 -3.0988 2.00000 196 -3.0903 2.00000 197 -3.0296 2.00000 198 -3.0209 2.00000 199 -2.9588 2.00000 200 -2.9530 2.00000 201 -2.9014 2.00000 202 -2.8927 2.00000 203 -2.8266 2.00000 204 -2.8084 2.00000 205 -2.7882 2.00000 206 -2.7629 2.00000 207 -2.7234 2.00000 208 -2.7129 2.00000 209 -2.5649 2.00000 210 -2.5364 2.00000 211 -2.4594 2.00000 212 -2.4366 2.00000 213 -2.4030 2.00000 214 -2.3968 2.00000 215 -2.3775 2.00000 216 -2.3418 2.00000 217 -2.3249 2.00000 218 -2.2095 2.00000 219 -2.1934 2.00000 220 -2.1351 2.00000 221 -2.1151 2.00000 222 -2.1008 2.00000 223 -2.0647 2.00000 224 -1.9799 2.00000 225 -1.9766 2.00000 226 -1.9695 2.00000 227 -1.9643 2.00000 228 -1.9408 2.00000 229 -1.7036 2.00000 230 -1.6845 2.00000 231 -1.6802 2.00000 232 -1.6772 2.00000 233 -1.6598 2.00000 234 -1.6421 2.00000 235 -1.5935 2.00000 236 -1.5657 2.00000 237 -1.5057 2.00000 238 -1.4489 2.00000 239 -1.4473 2.00000 240 -1.3737 2.00000 241 -1.3565 2.00000 242 -1.3348 2.00000 243 -1.3231 2.00000 244 -1.3158 2.00000 245 -1.3037 2.00000 246 -1.2770 2.00000 247 -1.2700 2.00000 248 -1.2307 2.00000 249 -1.1979 2.00000 250 -1.1808 2.00000 251 -1.1730 2.00000 252 -1.1613 2.00000 253 -1.1467 2.00000 254 -1.1390 2.00000 255 -1.1279 2.00000 256 -1.0897 2.00000 257 -1.0852 2.00000 258 -1.0604 2.00000 259 -1.0474 2.00000 260 -1.0454 2.00000 261 -1.0184 2.00000 262 -1.0072 2.00000 263 -0.9982 2.00000 264 -0.9978 2.00000 265 -0.9931 2.00000 266 -0.9822 2.00000 267 -0.9803 2.00000 268 -0.9546 2.00000 269 -0.9124 2.00000 270 -0.9041 2.00000 271 -0.8795 2.00000 272 -0.8747 2.00000 273 -0.8352 2.00000 274 -0.8349 2.00000 275 -0.7973 2.00000 276 -0.7397 2.00000 277 -0.7258 2.00000 278 -0.6821 2.00000 279 -0.5347 2.00000 280 -0.5259 2.00000 281 5.1712 0.00000 282 5.4601 0.00000 283 5.5251 0.00000 284 5.6063 0.00000 285 6.1338 0.00000 286 6.1873 0.00000 287 6.3721 0.00000 288 6.5242 0.00000 289 6.5399 0.00000 290 6.6488 0.00000 291 6.8338 0.00000 292 6.8520 0.00000 293 6.9701 0.00000 294 7.0861 0.00000 295 7.1032 0.00000 296 7.1142 0.00000 297 7.1475 0.00000 298 7.2421 0.00000 299 7.2731 0.00000 300 7.2935 0.00000 301 7.3824 0.00000 302 7.4067 0.00000 303 7.4193 0.00000 304 7.5617 0.00000 305 7.5786 0.00000 306 7.5839 0.00000 307 7.6580 0.00000 308 7.6582 0.00000 309 7.6702 0.00000 310 7.7057 0.00000 311 7.7689 0.00000 312 7.8201 0.00000 313 7.8260 0.00000 314 7.8543 0.00000 315 7.9030 0.00000 316 7.9401 0.00000 317 7.9549 0.00000 318 7.9651 0.00000 319 8.0239 0.00000 320 8.0528 0.00000 321 8.0970 0.00000 322 8.1586 0.00000 323 8.1939 0.00000 324 8.1960 0.00000 325 8.2261 0.00000 326 8.2649 0.00000 327 8.2778 0.00000 328 8.2965 0.00000 329 8.3466 0.00000 330 8.3644 0.00000 331 8.3988 0.00000 332 8.4061 0.00000 333 8.4173 0.00000 334 8.5009 0.00000 335 8.5293 0.00000 336 8.5647 0.00000 337 8.5946 0.00000 338 8.6107 0.00000 339 8.6268 0.00000 340 8.6795 0.00000 341 8.6946 0.00000 342 8.7431 0.00000 343 8.7875 0.00000 344 8.8225 0.00000 345 8.8374 0.00000 346 8.8589 0.00000 347 8.8994 0.00000 348 8.9143 0.00000 349 8.9387 0.00000 350 8.9700 0.00000 351 8.9784 0.00000 352 9.0132 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2692 2.00000 2 -28.2692 2.00000 3 -27.9240 2.00000 4 -27.9240 2.00000 5 -27.8305 2.00000 6 -27.8305 2.00000 7 -27.8245 2.00000 8 -27.8244 2.00000 9 -23.5777 2.00000 10 -23.5719 2.00000 11 -23.5160 2.00000 12 -23.5099 2.00000 13 -23.2880 2.00000 14 -23.2806 2.00000 15 -23.2251 2.00000 16 -23.2223 2.00000 17 -20.1014 2.00000 18 -20.0706 2.00000 19 -20.0448 2.00000 20 -19.9937 2.00000 21 -19.9447 2.00000 22 -19.9360 2.00000 23 -19.9341 2.00000 24 -19.9273 2.00000 25 -19.8406 2.00000 26 -19.8381 2.00000 27 -19.8362 2.00000 28 -19.8346 2.00000 29 -19.7443 2.00000 30 -19.7417 2.00000 31 -19.7159 2.00000 32 -19.7118 2.00000 33 -19.6918 2.00000 34 -19.6873 2.00000 35 -19.6862 2.00000 36 -19.6598 2.00000 37 -19.4296 2.00000 38 -19.4079 2.00000 39 -19.3914 2.00000 40 -19.3886 2.00000 41 -19.3477 2.00000 42 -19.3374 2.00000 43 -19.3321 2.00000 44 -19.3278 2.00000 45 -19.3119 2.00000 46 -19.2980 2.00000 47 -19.2602 2.00000 48 -19.2209 2.00000 49 -19.2073 2.00000 50 -19.1848 2.00000 51 -19.1300 2.00000 52 -19.1201 2.00000 53 -19.1152 2.00000 54 -19.0954 2.00000 55 -19.0527 2.00000 56 -19.0485 2.00000 57 -19.0416 2.00000 58 -19.0244 2.00000 59 -18.9946 2.00000 60 -18.9713 2.00000 61 -18.9359 2.00000 62 -18.9101 2.00000 63 -13.5523 2.00000 64 -13.5515 2.00000 65 -13.0090 2.00000 66 -13.0043 2.00000 67 -12.9452 2.00000 68 -12.9431 2.00000 69 -12.8730 2.00000 70 -12.8680 2.00000 71 -11.7710 2.00000 72 -11.7708 2.00000 73 -11.7689 2.00000 74 -11.7661 2.00000 75 -11.7449 2.00000 76 -11.7446 2.00000 77 -11.4565 2.00000 78 -11.4531 2.00000 79 -11.4274 2.00000 80 -11.4241 2.00000 81 -11.4200 2.00000 82 -11.4171 2.00000 83 -11.4030 2.00000 84 -11.3969 2.00000 85 -11.3724 2.00000 86 -11.3699 2.00000 87 -11.3449 2.00000 88 -11.3399 2.00000 89 -11.3167 2.00000 90 -11.3150 2.00000 91 -11.3140 2.00000 92 -11.3126 2.00000 93 -11.3029 2.00000 94 -11.3007 2.00000 95 -9.5766 2.00000 96 -9.3916 2.00000 97 -9.3701 2.00000 98 -9.3046 2.00000 99 -9.2075 2.00000 100 -9.1322 2.00000 101 -9.1067 2.00000 102 -8.9302 2.00000 103 -8.0882 2.00000 104 -8.0701 2.00000 105 -8.0038 2.00000 106 -7.9055 2.00000 107 -7.8710 2.00000 108 -7.8101 2.00000 109 -7.7995 2.00000 110 -7.7963 2.00000 111 -7.7541 2.00000 112 -7.6988 2.00000 113 -7.6808 2.00000 114 -7.6554 2.00000 115 -7.6193 2.00000 116 -7.5910 2.00000 117 -7.5407 2.00000 118 -7.5247 2.00000 119 -7.5012 2.00000 120 -7.4761 2.00000 121 -7.4405 2.00000 122 -7.3665 2.00000 123 -7.3379 2.00000 124 -7.2796 2.00000 125 -7.2222 2.00000 126 -7.1161 2.00000 127 -7.0545 2.00000 128 -7.0288 2.00000 129 -6.9119 2.00000 130 -6.9020 2.00000 131 -6.8409 2.00000 132 -6.7794 2.00000 133 -6.7710 2.00000 134 -6.7634 2.00000 135 -6.7015 2.00000 136 -6.6663 2.00000 137 -6.5199 2.00000 138 -6.5116 2.00000 139 -6.4949 2.00000 140 -6.4880 2.00000 141 -6.4477 2.00000 142 -6.3422 2.00000 143 -6.3382 2.00000 144 -6.3007 2.00000 145 -6.1348 2.00000 146 -6.0927 2.00000 147 -5.9077 2.00000 148 -5.9076 2.00000 149 -5.5338 2.00000 150 -5.4253 2.00000 151 -5.3786 2.00000 152 -5.3321 2.00000 153 -5.1411 2.00000 154 -5.1077 2.00000 155 -5.0501 2.00000 156 -5.0010 2.00000 157 -4.9778 2.00000 158 -4.8373 2.00000 159 -4.7090 2.00000 160 -4.6951 2.00000 161 -4.6867 2.00000 162 -4.6734 2.00000 163 -4.6307 2.00000 164 -4.5720 2.00000 165 -4.4879 2.00000 166 -4.4726 2.00000 167 -4.4254 2.00000 168 -4.3994 2.00000 169 -3.9441 2.00000 170 -3.9341 2.00000 171 -3.8919 2.00000 172 -3.7854 2.00000 173 -3.7543 2.00000 174 -3.7220 2.00000 175 -3.6350 2.00000 176 -3.5996 2.00000 177 -3.5328 2.00000 178 -3.5281 2.00000 179 -3.5111 2.00000 180 -3.5008 2.00000 181 -3.4600 2.00000 182 -3.4265 2.00000 183 -3.3930 2.00000 184 -3.3595 2.00000 185 -3.3194 2.00000 186 -3.3183 2.00000 187 -3.3174 2.00000 188 -3.2826 2.00000 189 -3.2705 2.00000 190 -3.2461 2.00000 191 -3.2433 2.00000 192 -3.2029 2.00000 193 -3.1853 2.00000 194 -3.1193 2.00000 195 -3.1174 2.00000 196 -3.0967 2.00000 197 -3.0282 2.00000 198 -2.9987 2.00000 199 -2.9732 2.00000 200 -2.9395 2.00000 201 -2.8903 2.00000 202 -2.8864 2.00000 203 -2.8395 2.00000 204 -2.8134 2.00000 205 -2.7873 2.00000 206 -2.7431 2.00000 207 -2.7197 2.00000 208 -2.7072 2.00000 209 -2.5999 2.00000 210 -2.5185 2.00000 211 -2.4581 2.00000 212 -2.4346 2.00000 213 -2.4150 2.00000 214 -2.3868 2.00000 215 -2.3617 2.00000 216 -2.3560 2.00000 217 -2.3259 2.00000 218 -2.2013 2.00000 219 -2.1827 2.00000 220 -2.1456 2.00000 221 -2.1229 2.00000 222 -2.1127 2.00000 223 -2.0668 2.00000 224 -2.0034 2.00000 225 -1.9685 2.00000 226 -1.9617 2.00000 227 -1.9570 2.00000 228 -1.9553 2.00000 229 -1.7015 2.00000 230 -1.6890 2.00000 231 -1.6775 2.00000 232 -1.6734 2.00000 233 -1.6476 2.00000 234 -1.6418 2.00000 235 -1.5849 2.00000 236 -1.5668 2.00000 237 -1.4929 2.00000 238 -1.4526 2.00000 239 -1.4454 2.00000 240 -1.4062 2.00000 241 -1.3577 2.00000 242 -1.3431 2.00000 243 -1.3369 2.00000 244 -1.3315 2.00000 245 -1.3093 2.00000 246 -1.3005 2.00000 247 -1.2361 2.00000 248 -1.2328 2.00000 249 -1.1862 2.00000 250 -1.1774 2.00000 251 -1.1693 2.00000 252 -1.1584 2.00000 253 -1.1289 2.00000 254 -1.1125 2.00000 255 -1.1003 2.00000 256 -1.0833 2.00000 257 -1.0817 2.00000 258 -1.0761 2.00000 259 -1.0710 2.00000 260 -1.0506 2.00000 261 -1.0348 2.00000 262 -1.0247 2.00000 263 -1.0117 2.00000 264 -0.9967 2.00000 265 -0.9898 2.00000 266 -0.9715 2.00000 267 -0.9544 2.00000 268 -0.9369 2.00000 269 -0.9148 2.00000 270 -0.9064 2.00000 271 -0.8838 2.00000 272 -0.8779 2.00000 273 -0.8362 2.00000 274 -0.8344 2.00000 275 -0.8121 2.00000 276 -0.7493 2.00000 277 -0.7195 2.00000 278 -0.6870 2.00000 279 -0.5263 2.00000 280 -0.5249 2.00000 281 5.2644 0.00000 282 5.4683 0.00000 283 5.6863 0.00000 284 5.7223 0.00000 285 5.8020 0.00000 286 5.9264 0.00000 287 6.1370 0.00000 288 6.4239 0.00000 289 6.7442 0.00000 290 6.7675 0.00000 291 6.8951 0.00000 292 7.0057 0.00000 293 7.0253 0.00000 294 7.1005 0.00000 295 7.1159 0.00000 296 7.1372 0.00000 297 7.1702 0.00000 298 7.2105 0.00000 299 7.2542 0.00000 300 7.3488 0.00000 301 7.3847 0.00000 302 7.4770 0.00000 303 7.5273 0.00000 304 7.5308 0.00000 305 7.5499 0.00000 306 7.6083 0.00000 307 7.6437 0.00000 308 7.6646 0.00000 309 7.6713 0.00000 310 7.7737 0.00000 311 7.7823 0.00000 312 7.7932 0.00000 313 7.7994 0.00000 314 7.8770 0.00000 315 7.8826 0.00000 316 7.9136 0.00000 317 7.9666 0.00000 318 7.9985 0.00000 319 8.0021 0.00000 320 8.0256 0.00000 321 8.0570 0.00000 322 8.0985 0.00000 323 8.1231 0.00000 324 8.1641 0.00000 325 8.2083 0.00000 326 8.2176 0.00000 327 8.2366 0.00000 328 8.3017 0.00000 329 8.3381 0.00000 330 8.3730 0.00000 331 8.3918 0.00000 332 8.4290 0.00000 333 8.4587 0.00000 334 8.5109 0.00000 335 8.5326 0.00000 336 8.5444 0.00000 337 8.5867 0.00000 338 8.5983 0.00000 339 8.6373 0.00000 340 8.6490 0.00000 341 8.6883 0.00000 342 8.6936 0.00000 343 8.7168 0.00000 344 8.8184 0.00000 345 8.8199 0.00000 346 8.9080 0.00000 347 8.9265 0.00000 348 8.9334 0.00000 349 8.9883 0.00000 350 8.9928 0.00000 351 9.0281 0.00000 352 9.0369 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.707 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.117 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.553 -0.000 -0.000 -0.000 -0.001 -0.000 -16.803 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.802 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.023 0.000 0.011 0.023 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.065 0.011 0.000 -0.057 0.001 0.000 0.000 -0.000 -0.002 0.001 0.000 0.000 3.196 0.000 0.000 -1.194 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.011 0.065 0.000 3.044 -0.040 0.000 -1.072 0.041 0.000 0.000 0.028 -0.013 -0.005 -0.023 0.011 0.000 -0.040 3.200 0.000 0.041 -1.209 0.000 0.000 -0.017 -0.010 -0.008 0.000 0.000 -1.194 0.000 0.000 1.204 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.011 -0.057 0.000 -1.072 0.041 0.000 1.110 -0.042 0.000 0.000 -0.023 0.013 0.004 0.023 0.001 0.000 0.041 -1.209 0.000 -0.042 1.229 0.000 0.000 0.013 0.009 0.009 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.028 -0.017 0.000 -0.023 0.013 0.000 0.000 0.006 0.001 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.013 0.009 0.000 0.000 0.001 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.008 0.000 0.004 0.009 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2907072 Edisp (eV): -12.29560 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.57745 1126.57745 1126.57745 Ewald -5153.92082 -8224.56966 -7109.62572 0.00001 -0.00013 386.55043 Hartree 6049.32061 3991.58834 4424.03795 0.00001 0.00000 273.66415 E(xc) -2508.49706 -2513.35424 -2509.44633 0.00003 0.00000 1.11087 Local -9149.78249 -4245.14880 -5566.24632 0.00024 0.00002 -644.66243 n-local -683.64039 -693.33212 -682.57851 0.00284 -0.00281 -2.43431 augment 156.87115 170.85996 155.36206 -0.00055 -0.00001 -0.26003 Kinetic 10177.05633 10402.40755 10175.65146 0.06558 -0.00046 -14.26398 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99622 -14.99367 -13.73780 0.00000 -0.00000 0.45784 ------------------------------------------------------------------------------------- Total -0.01143 0.03480 -0.00575 0.00000 0.00000 0.16254 in kB -0.01194 0.03638 -0.00601 0.00000 0.00000 0.16991 external pressure = 0.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.72 direct lattice vectors reciprocal lattice vectors 19.923461289 0.000000000 -0.247198435 0.050253057 -0.062340244 0.004914396 9.961730644 8.020501175 -0.123599218 0.000000000 0.124680488 0.000000000 -0.939145090 0.000000000 9.603401126 0.001293550 0.000000000 0.104256275 length of vectors 19.924994775 12.789831636 9.649212750 0.080223606 0.124680488 0.104264300 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.120E-05 0.547E+02 0.125E+03 -.101E-04 -.550E+02 0.512E+00 0.136E-19 0.317E+00 0.533E-04 0.411E-07 0.503E-03 0.125E+03 -.120E-05 -.547E+02 -.125E+03 0.101E-04 0.550E+02 -.512E+00 -.136E-19 -.317E+00 -.533E-04 -.411E-07 -.503E-03 -.142E+03 -.306E-05 0.644E+02 0.142E+03 0.194E-04 -.646E+02 0.522E+00 -.169E-20 0.134E+00 -.161E-02 -.448E-07 -.278E-02 0.142E+03 0.306E-05 -.644E+02 -.142E+03 -.194E-04 0.646E+02 -.522E+00 0.169E-20 -.134E+00 0.161E-02 0.448E-07 0.278E-02 -.340E+02 -.729E+02 -.648E+02 0.334E+02 0.724E+02 0.653E+02 0.505E+00 0.514E+00 -.369E+00 -.944E-03 0.444E-03 0.832E-03 0.340E+02 -.729E+02 0.648E+02 -.334E+02 0.724E+02 -.653E+02 -.505E+00 0.514E+00 0.369E+00 0.944E-03 0.444E-03 -.832E-03 0.340E+02 0.729E+02 0.648E+02 -.334E+02 -.724E+02 -.653E+02 -.505E+00 -.514E+00 0.369E+00 0.944E-03 -.444E-03 -.832E-03 -.340E+02 0.729E+02 -.648E+02 0.334E+02 -.724E+02 0.653E+02 0.505E+00 -.514E+00 -.369E+00 -.944E-03 -.444E-03 0.832E-03 -.766E-12 -.491E-14 -.225E-11 -.304E-13 0.310E-14 -.159E-13 0.155E-24 0.000E+00 -.414E-24 0.297E-12 0.328E-12 0.151E-11 -.479E-13 -.303E-14 0.221E-13 0.944E-15 0.223E-13 0.249E-13 -.123E-24 0.000E+00 0.000E+00 -.100E-11 -.246E-11 0.278E-13 -.800E-14 -.606E-14 0.373E-14 -.303E-14 0.223E-13 -.117E-13 0.724E-24 0.000E+00 0.000E+00 0.493E-12 0.321E-12 -.127E-11 0.952E-12 0.317E-11 0.228E-11 0.115E-13 -.622E-14 0.204E-14 0.543E-24 0.000E+00 0.000E+00 -.692E-12 -.339E-12 0.131E-11 -.311E+00 0.178E+00 0.966E+00 0.322E+00 -.961E-02 -.127E+01 -.451E-02 -.146E+00 0.294E+00 0.724E-05 -.526E-04 -.546E-03 0.311E+00 0.178E+00 -.966E+00 -.322E+00 -.961E-02 0.127E+01 0.451E-02 -.146E+00 -.294E+00 -.726E-05 -.526E-04 0.546E-03 0.311E+00 -.178E+00 -.966E+00 -.322E+00 0.961E-02 0.127E+01 0.451E-02 0.146E+00 -.294E+00 -.724E-05 0.526E-04 0.546E-03 -.311E+00 -.178E+00 0.966E+00 0.322E+00 0.961E-02 -.127E+01 -.451E-02 0.146E+00 0.294E+00 0.726E-05 0.526E-04 -.546E-03 -.529E+02 0.583E+01 -.749E+01 0.519E+02 -.775E+01 0.791E+01 0.972E+00 0.195E+01 -.475E+00 0.181E-02 0.227E-02 -.253E-02 0.529E+02 0.583E+01 0.749E+01 -.519E+02 -.775E+01 -.791E+01 -.972E+00 0.195E+01 0.475E+00 -.181E-02 0.227E-02 0.253E-02 0.529E+02 -.583E+01 0.749E+01 -.519E+02 0.775E+01 -.791E+01 -.972E+00 -.195E+01 0.475E+00 -.181E-02 -.227E-02 0.253E-02 -.529E+02 -.583E+01 -.749E+01 0.519E+02 0.775E+01 0.791E+01 0.972E+00 -.195E+01 -.475E+00 0.181E-02 -.227E-02 -.253E-02 0.542E+02 -.675E+01 0.118E+02 -.568E+02 0.836E+01 -.117E+02 0.255E+01 -.161E+01 0.775E-02 0.119E-02 0.851E-04 0.200E-02 -.542E+02 -.675E+01 -.118E+02 0.568E+02 0.836E+01 0.117E+02 -.255E+01 -.161E+01 -.775E-02 -.119E-02 0.851E-04 -.200E-02 -.542E+02 0.675E+01 -.118E+02 0.568E+02 -.836E+01 0.117E+02 -.255E+01 0.161E+01 -.775E-02 -.119E-02 -.851E-04 -.200E-02 0.542E+02 0.675E+01 0.118E+02 -.568E+02 -.836E+01 -.117E+02 0.255E+01 0.161E+01 0.775E-02 0.119E-02 -.851E-04 0.200E-02 0.762E+01 -.484E-06 -.542E+02 -.798E+01 0.107E-04 0.545E+02 0.358E+00 0.000E+00 -.234E+00 0.172E-02 -.294E-07 -.267E-02 -.762E+01 0.484E-06 0.542E+02 0.798E+01 -.107E-04 -.545E+02 -.358E+00 0.000E+00 0.234E+00 -.172E-02 0.294E-07 0.267E-02 0.360E+02 -.729E-06 0.712E+02 -.365E+02 0.747E-05 -.716E+02 0.576E+00 0.542E-19 0.458E+00 -.368E-02 -.382E-07 -.546E-02 -.360E+02 0.729E-06 -.712E+02 0.365E+02 -.747E-05 0.716E+02 -.576E+00 -.542E-19 -.458E+00 0.368E-02 0.382E-07 0.546E-02 0.209E+02 -.818E+02 0.321E+02 -.211E+02 0.820E+02 -.325E+02 0.251E+00 -.138E+00 0.403E+00 0.239E-02 0.314E-03 0.899E-03 -.209E+02 -.818E+02 -.321E+02 0.211E+02 0.820E+02 0.325E+02 -.251E+00 -.138E+00 -.403E+00 -.239E-02 0.314E-03 -.899E-03 -.209E+02 0.818E+02 -.321E+02 0.211E+02 -.820E+02 0.325E+02 -.251E+00 0.138E+00 -.403E+00 -.239E-02 -.314E-03 -.899E-03 0.209E+02 0.818E+02 0.321E+02 -.211E+02 -.820E+02 -.325E+02 0.251E+00 0.138E+00 0.403E+00 0.239E-02 -.314E-03 0.899E-03 0.216E+02 -.230E+03 0.102E+03 -.314E+02 0.266E+03 -.122E+03 0.991E+01 -.353E+02 0.204E+02 -.161E-03 0.195E-02 0.746E-03 -.216E+02 -.230E+03 -.102E+03 0.314E+02 0.266E+03 0.122E+03 -.991E+01 -.353E+02 -.204E+02 0.161E-03 0.195E-02 -.746E-03 -.216E+02 0.230E+03 -.102E+03 0.314E+02 -.266E+03 0.122E+03 -.991E+01 0.353E+02 -.204E+02 0.161E-03 -.195E-02 -.746E-03 0.216E+02 0.230E+03 0.102E+03 -.314E+02 -.266E+03 -.122E+03 0.991E+01 0.353E+02 0.204E+02 -.161E-03 -.195E-02 0.746E-03 0.113E+02 0.235E+03 0.112E+03 -.197E+02 -.271E+03 -.134E+03 0.839E+01 0.360E+02 0.225E+02 0.299E-03 -.132E-02 -.241E-02 -.113E+02 0.235E+03 -.112E+03 0.197E+02 -.271E+03 0.134E+03 -.839E+01 0.360E+02 -.225E+02 -.299E-03 -.132E-02 0.241E-02 -.113E+02 -.235E+03 -.112E+03 0.197E+02 0.271E+03 0.134E+03 -.839E+01 -.360E+02 -.225E+02 -.299E-03 0.132E-02 0.241E-02 0.113E+02 -.235E+03 0.112E+03 -.197E+02 0.271E+03 -.134E+03 0.839E+01 -.360E+02 0.225E+02 0.299E-03 0.132E-02 -.241E-02 0.365E+02 0.171E+02 -.234E+03 -.509E+02 -.192E+02 0.275E+03 0.144E+02 0.205E+01 -.410E+02 -.179E-03 -.147E-03 0.145E-02 -.365E+02 0.171E+02 0.234E+03 0.509E+02 -.192E+02 -.275E+03 -.144E+02 0.205E+01 0.410E+02 0.179E-03 -.147E-03 -.145E-02 -.365E+02 -.171E+02 0.234E+03 0.509E+02 0.192E+02 -.275E+03 -.144E+02 -.205E+01 0.410E+02 0.179E-03 0.147E-03 -.145E-02 0.365E+02 -.171E+02 -.234E+03 -.509E+02 0.192E+02 0.275E+03 0.144E+02 -.205E+01 -.410E+02 -.179E-03 0.147E-03 0.145E-02 -.118E+02 -.203E+03 0.980E+02 0.340E+01 0.237E+03 -.114E+03 0.846E+01 -.340E+02 0.163E+02 0.248E-03 0.518E-02 -.211E-02 0.118E+02 -.203E+03 -.980E+02 -.340E+01 0.237E+03 0.114E+03 -.846E+01 -.340E+02 -.163E+02 -.248E-03 0.518E-02 0.211E-02 0.118E+02 0.203E+03 -.980E+02 -.340E+01 -.237E+03 0.114E+03 -.846E+01 0.340E+02 -.163E+02 -.248E-03 -.518E-02 0.211E-02 -.118E+02 0.203E+03 0.980E+02 0.340E+01 -.237E+03 -.114E+03 0.846E+01 0.340E+02 0.163E+02 0.248E-03 -.518E-02 -.211E-02 0.495E+01 0.194E+03 0.103E+03 -.153E+02 -.225E+03 -.119E+03 0.104E+02 0.319E+02 0.159E+02 -.578E-03 -.165E-02 0.100E-02 -.495E+01 0.194E+03 -.103E+03 0.153E+02 -.225E+03 0.119E+03 -.104E+02 0.319E+02 -.159E+02 0.578E-03 -.165E-02 -.100E-02 -.495E+01 -.194E+03 -.103E+03 0.153E+02 0.225E+03 0.119E+03 -.104E+02 -.319E+02 -.159E+02 0.578E-03 0.165E-02 -.100E-02 0.495E+01 -.194E+03 0.103E+03 -.153E+02 0.225E+03 -.119E+03 0.104E+02 -.319E+02 0.159E+02 -.578E-03 0.165E-02 0.100E-02 0.234E+02 -.174E+02 -.224E+03 -.360E+02 0.193E+02 0.263E+03 0.127E+02 -.187E+01 -.389E+02 0.923E-03 0.942E-04 -.367E-02 -.234E+02 -.174E+02 0.224E+03 0.360E+02 0.193E+02 -.263E+03 -.127E+02 -.187E+01 0.389E+02 -.923E-03 0.942E-04 0.367E-02 -.234E+02 0.174E+02 0.224E+03 0.360E+02 -.193E+02 -.263E+03 -.127E+02 0.187E+01 0.389E+02 -.923E-03 -.942E-04 0.367E-02 0.234E+02 0.174E+02 -.224E+03 -.360E+02 -.193E+02 0.263E+03 0.127E+02 0.187E+01 -.389E+02 0.923E-03 -.942E-04 -.367E-02 -.246E+03 -.467E+02 -.140E+02 0.286E+03 0.531E+02 0.181E+02 -.403E+02 -.636E+01 -.409E+01 0.249E-02 0.868E-03 0.253E-03 0.246E+03 -.467E+02 0.140E+02 -.286E+03 0.531E+02 -.181E+02 0.403E+02 -.636E+01 0.409E+01 -.249E-02 0.868E-03 -.253E-03 0.246E+03 0.467E+02 0.140E+02 -.286E+03 -.531E+02 -.181E+02 0.403E+02 0.636E+01 0.409E+01 -.249E-02 -.868E-03 -.253E-03 -.246E+03 0.467E+02 -.140E+02 0.286E+03 -.531E+02 0.181E+02 -.403E+02 0.636E+01 -.409E+01 0.249E-02 -.868E-03 0.253E-03 -.281E+03 0.171E+02 -.111E+01 0.328E+03 -.190E+02 0.209E+01 -.469E+02 0.195E+01 -.100E+01 -.194E-02 -.218E-03 0.122E-03 0.281E+03 0.171E+02 0.111E+01 -.328E+03 -.190E+02 -.209E+01 0.469E+02 0.195E+01 0.100E+01 0.194E-02 -.218E-03 -.122E-03 0.281E+03 -.171E+02 0.111E+01 -.328E+03 0.190E+02 -.209E+01 0.469E+02 -.195E+01 0.100E+01 0.194E-02 0.218E-03 -.122E-03 -.281E+03 -.171E+02 -.111E+01 0.328E+03 0.190E+02 0.209E+01 -.469E+02 -.195E+01 -.100E+01 -.194E-02 0.218E-03 0.122E-03 -.128E+02 0.420E-05 -.124E+03 -.231E+01 0.219E-05 0.918E+02 0.151E+02 0.000E+00 0.318E+02 0.735E-02 -.103E-06 -.503E-02 0.128E+02 -.420E-05 0.124E+03 0.231E+01 -.219E-05 -.918E+02 -.151E+02 0.000E+00 -.318E+02 -.735E-02 0.103E-06 0.503E-02 -.719E+00 0.296E-05 -.110E+03 -.357E+01 -.451E-06 0.769E+02 0.431E+01 0.000E+00 0.330E+02 0.232E-02 -.237E-07 -.221E-03 0.719E+00 -.296E-05 0.110E+03 0.357E+01 0.451E-06 -.769E+02 -.431E+01 0.000E+00 -.330E+02 -.232E-02 0.237E-07 0.221E-03 0.278E+02 0.530E+02 -.213E+01 -.322E+02 -.211E+02 -.807E+01 0.437E+01 -.319E+02 0.102E+02 -.355E-03 -.278E-02 -.286E-02 -.278E+02 0.530E+02 0.213E+01 0.322E+02 -.211E+02 0.807E+01 -.437E+01 -.319E+02 -.102E+02 0.355E-03 -.278E-02 0.286E-02 -.278E+02 -.530E+02 0.213E+01 0.322E+02 0.211E+02 0.807E+01 -.437E+01 0.319E+02 -.102E+02 0.355E-03 0.278E-02 0.286E-02 0.278E+02 -.530E+02 -.213E+01 -.322E+02 0.211E+02 -.807E+01 0.437E+01 0.319E+02 0.102E+02 -.355E-03 0.278E-02 -.286E-02 0.199E+02 -.107E+03 0.156E+03 -.550E+02 0.101E+03 -.174E+03 0.352E+02 0.676E+01 0.182E+02 0.834E-03 0.216E-03 -.141E-02 -.199E+02 -.107E+03 -.156E+03 0.550E+02 0.101E+03 0.174E+03 -.352E+02 0.676E+01 -.182E+02 -.835E-03 0.216E-03 0.141E-02 -.199E+02 0.107E+03 -.156E+03 0.550E+02 -.101E+03 0.174E+03 -.352E+02 -.676E+01 -.182E+02 -.834E-03 -.216E-03 0.141E-02 0.199E+02 0.107E+03 0.156E+03 -.550E+02 -.101E+03 -.174E+03 0.352E+02 -.676E+01 0.182E+02 0.835E-03 -.216E-03 -.141E-02 0.214E+02 0.975E+02 0.124E+03 -.580E+02 -.845E+02 -.129E+03 0.366E+02 -.129E+02 0.447E+01 -.304E-02 -.298E-02 0.479E-02 -.214E+02 0.975E+02 -.124E+03 0.580E+02 -.845E+02 0.129E+03 -.366E+02 -.129E+02 -.447E+01 0.304E-02 -.298E-02 -.479E-02 -.214E+02 -.975E+02 -.124E+03 0.580E+02 0.845E+02 0.129E+03 -.366E+02 0.129E+02 -.447E+01 0.304E-02 0.298E-02 -.479E-02 0.214E+02 -.975E+02 0.124E+03 -.580E+02 0.845E+02 -.129E+03 0.366E+02 0.129E+02 0.447E+01 -.304E-02 0.298E-02 0.479E-02 -.171E+02 0.337E+02 -.282E+02 0.388E+02 -.118E+02 0.414E+02 -.216E+02 -.219E+02 -.132E+02 0.382E-03 0.108E-02 -.409E-03 0.171E+02 0.337E+02 0.282E+02 -.388E+02 -.118E+02 -.414E+02 0.216E+02 -.219E+02 0.132E+02 -.382E-03 0.108E-02 0.409E-03 0.171E+02 -.337E+02 0.282E+02 -.388E+02 0.118E+02 -.414E+02 0.216E+02 0.219E+02 0.132E+02 -.382E-03 -.108E-02 0.409E-03 -.171E+02 -.337E+02 -.282E+02 0.388E+02 0.118E+02 0.414E+02 -.216E+02 0.219E+02 -.132E+02 0.382E-03 -.108E-02 -.409E-03 0.355E+02 0.354E-05 -.536E+02 -.639E+02 -.107E-05 0.308E+02 0.284E+02 0.000E+00 0.228E+02 -.333E-02 0.533E-07 0.168E-02 -.355E+02 -.354E-05 0.536E+02 0.639E+02 0.107E-05 -.308E+02 -.284E+02 0.000E+00 -.228E+02 0.333E-02 -.533E-07 -.168E-02 -.741E+02 0.194E-05 -.341E+02 0.820E+02 0.990E-07 0.353E+02 -.788E+01 0.000E+00 -.115E+01 -.233E-03 0.507E-08 -.281E-03 0.741E+02 -.194E-05 0.341E+02 -.820E+02 -.990E-07 -.353E+02 0.788E+01 0.000E+00 0.115E+01 0.233E-03 -.507E-08 0.281E-03 0.285E+02 -.574E-07 -.956E+02 -.322E+02 0.438E-06 0.103E+03 0.375E+01 0.000E+00 -.763E+01 -.934E-04 0.126E-07 0.415E-04 -.285E+02 0.574E-07 0.956E+02 0.322E+02 -.438E-06 -.103E+03 -.375E+01 0.000E+00 0.763E+01 0.934E-04 -.126E-07 -.415E-04 -.541E+02 0.965E-06 -.391E+02 0.609E+02 0.396E-07 0.420E+02 -.682E+01 -.424E-21 -.285E+01 0.570E-03 0.448E-08 0.333E-03 0.541E+02 -.965E-06 0.391E+02 -.609E+02 -.396E-07 -.420E+02 0.682E+01 0.424E-21 0.285E+01 -.570E-03 -.448E-08 -.333E-03 0.482E+02 -.276E-06 -.898E+02 -.534E+02 0.150E-06 0.966E+02 0.521E+01 0.000E+00 -.667E+01 -.179E-03 -.166E-08 0.420E-03 -.482E+02 0.276E-06 0.898E+02 0.534E+02 -.150E-06 -.966E+02 -.521E+01 0.000E+00 0.667E+01 0.179E-03 0.166E-08 -.420E-03 -.350E+02 0.278E+02 -.496E+02 0.393E+02 -.298E+02 0.548E+02 -.432E+01 0.195E+01 -.524E+01 0.349E-03 -.294E-03 0.243E-03 0.350E+02 0.278E+02 0.496E+02 -.393E+02 -.298E+02 -.548E+02 0.432E+01 0.195E+01 0.524E+01 -.349E-03 -.294E-03 -.243E-03 0.350E+02 -.278E+02 0.496E+02 -.393E+02 0.298E+02 -.548E+02 0.432E+01 -.195E+01 0.524E+01 -.349E-03 0.294E-03 -.243E-03 -.350E+02 -.278E+02 -.496E+02 0.393E+02 0.298E+02 0.548E+02 -.432E+01 -.195E+01 -.524E+01 0.349E-03 0.294E-03 0.243E-03 0.424E+02 0.648E+02 0.194E+02 -.466E+02 -.709E+02 -.212E+02 0.424E+01 0.608E+01 0.189E+01 0.171E-03 -.190E-03 -.923E-04 -.424E+02 0.648E+02 -.194E+02 0.466E+02 -.709E+02 0.212E+02 -.424E+01 0.608E+01 -.189E+01 -.171E-03 -.190E-03 0.923E-04 -.424E+02 -.648E+02 -.194E+02 0.466E+02 0.709E+02 0.212E+02 -.424E+01 -.608E+01 -.189E+01 -.171E-03 0.190E-03 0.923E-04 0.424E+02 -.648E+02 0.194E+02 -.466E+02 0.709E+02 -.212E+02 0.424E+01 -.608E+01 0.189E+01 0.171E-03 0.190E-03 -.923E-04 -.628E+02 -.188E+02 0.469E+02 0.698E+02 0.185E+02 -.505E+02 -.697E+01 0.341E+00 0.358E+01 0.368E-04 0.168E-04 -.949E-04 0.628E+02 -.188E+02 -.469E+02 -.698E+02 0.185E+02 0.505E+02 0.697E+01 0.341E+00 -.358E+01 -.368E-04 0.168E-04 0.949E-04 0.628E+02 0.188E+02 -.469E+02 -.698E+02 -.185E+02 0.505E+02 0.697E+01 -.341E+00 -.358E+01 -.368E-04 -.168E-04 0.949E-04 -.628E+02 0.188E+02 0.469E+02 0.698E+02 -.185E+02 -.505E+02 -.697E+01 -.341E+00 0.358E+01 0.368E-04 -.168E-04 -.949E-04 -.193E+02 -.458E+02 -.241E+02 0.206E+02 0.493E+02 0.310E+02 -.130E+01 -.355E+01 -.689E+01 0.156E-03 0.184E-03 0.245E-03 0.193E+02 -.458E+02 0.241E+02 -.206E+02 0.493E+02 -.310E+02 0.130E+01 -.355E+01 0.689E+01 -.156E-03 0.184E-03 -.245E-03 0.193E+02 0.458E+02 0.241E+02 -.206E+02 -.493E+02 -.310E+02 0.130E+01 0.355E+01 0.689E+01 -.156E-03 -.184E-03 -.245E-03 -.193E+02 0.458E+02 -.241E+02 0.206E+02 -.493E+02 0.310E+02 -.130E+01 0.355E+01 -.689E+01 0.156E-03 -.184E-03 0.245E-03 -.536E+02 0.282E+02 0.655E+02 0.594E+02 -.290E+02 -.716E+02 -.572E+01 0.762E+00 0.609E+01 0.427E-04 -.217E-03 0.826E-04 0.536E+02 0.282E+02 -.655E+02 -.594E+02 -.290E+02 0.716E+02 0.572E+01 0.762E+00 -.609E+01 -.427E-04 -.217E-03 -.825E-04 0.536E+02 -.282E+02 -.655E+02 -.594E+02 0.290E+02 0.716E+02 0.572E+01 -.762E+00 -.609E+01 -.427E-04 0.217E-03 -.826E-04 -.536E+02 -.282E+02 0.655E+02 0.594E+02 0.290E+02 -.716E+02 -.572E+01 -.762E+00 0.609E+01 0.427E-04 0.217E-03 0.825E-04 -.295E+02 0.481E+02 -.232E+02 0.320E+02 -.519E+02 0.296E+02 -.252E+01 0.380E+01 -.646E+01 -.174E-03 0.349E-04 0.473E-04 0.295E+02 0.481E+02 0.232E+02 -.320E+02 -.519E+02 -.296E+02 0.252E+01 0.380E+01 0.646E+01 0.174E-03 0.350E-04 -.473E-04 0.295E+02 -.481E+02 0.232E+02 -.320E+02 0.519E+02 -.296E+02 0.252E+01 -.380E+01 0.646E+01 0.174E-03 -.349E-04 -.473E-04 -.295E+02 -.481E+02 -.232E+02 0.320E+02 0.519E+02 0.296E+02 -.252E+01 -.380E+01 -.646E+01 -.174E-03 -.350E-04 0.473E-04 -.283E+01 0.802E+02 -.234E+01 0.354E+01 -.879E+02 0.167E+01 -.741E+00 0.767E+01 0.660E+00 0.246E-04 0.130E-03 0.425E-04 0.283E+01 0.802E+02 0.234E+01 -.354E+01 -.879E+02 -.167E+01 0.741E+00 0.767E+01 -.660E+00 -.246E-04 0.131E-03 -.425E-04 0.283E+01 -.802E+02 0.234E+01 -.354E+01 0.879E+02 -.167E+01 0.741E+00 -.767E+01 -.660E+00 -.246E-04 -.130E-03 -.425E-04 -.283E+01 -.802E+02 -.234E+01 0.354E+01 0.879E+02 0.167E+01 -.741E+00 -.767E+01 0.660E+00 0.246E-04 -.131E-03 0.425E-04 0.467E+02 -.112E+02 0.215E+02 -.535E+02 0.130E+02 -.253E+02 0.679E+01 -.184E+01 0.380E+01 0.309E-03 -.181E-04 0.156E-03 -.467E+02 -.112E+02 -.215E+02 0.535E+02 0.130E+02 0.253E+02 -.679E+01 -.184E+01 -.380E+01 -.309E-03 -.181E-04 -.156E-03 -.467E+02 0.112E+02 -.215E+02 0.535E+02 -.130E+02 0.253E+02 -.679E+01 0.184E+01 -.380E+01 -.309E-03 0.181E-04 -.156E-03 0.467E+02 0.112E+02 0.215E+02 -.535E+02 -.130E+02 -.253E+02 0.679E+01 0.184E+01 0.380E+01 0.309E-03 0.181E-04 0.156E-03 -.592E+02 -.218E-06 0.157E+02 0.662E+02 -.126E-05 -.182E+02 -.706E+01 0.000E+00 0.250E+01 -.613E-03 -.474E-08 0.242E-03 0.592E+02 0.218E-06 -.157E+02 -.662E+02 0.126E-05 0.182E+02 0.706E+01 0.000E+00 -.250E+01 0.613E-03 0.474E-08 -.242E-03 0.133E+02 -.162E-06 -.801E+02 -.137E+02 -.102E-06 0.883E+02 0.416E+00 0.000E+00 -.813E+01 -.187E-04 -.558E-09 -.913E-03 -.133E+02 0.162E-06 0.801E+02 0.137E+02 0.102E-06 -.883E+02 -.416E+00 0.000E+00 0.813E+01 0.187E-04 0.558E-09 0.913E-03 ----------------------------------------------------------------------------------------------- -.222E-10 -.249E-10 0.436E-09 -.101E-12 -.180E-12 -.114E-12 0.178E-13 -.355E-14 0.711E-14 0.133E-10 0.187E-10 -.385E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44719 -0.00000 3.86899 -0.000872 -0.000000 -0.003414 5.53713 -0.00000 5.48721 0.000872 -0.000000 0.003414 2.91655 -0.00000 8.87636 -0.000506 -0.000000 0.003680 16.06776 -0.00000 0.47985 0.000506 -0.000000 -0.003680 23.02865 4.92918 7.78106 -0.009488 -0.001900 0.012849 15.87913 4.92918 1.32794 0.009488 -0.001900 -0.012849 5.91740 3.09132 1.45154 0.009488 0.001900 -0.012849 13.06692 3.09132 7.90466 -0.009488 0.001900 0.012849 9.49216 -0.00000 4.67810 0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.51129 4.01025 4.73990 0.000000 -0.000000 0.000000 14.47302 4.01025 4.61630 0.000000 -0.000000 0.000000 19.72492 4.01355 2.13084 0.008014 0.005640 -0.013102 19.18286 4.01355 6.97817 -0.008014 0.005640 0.013102 9.22113 4.00695 7.10177 -0.008014 -0.005640 0.013102 9.76319 4.00695 2.25444 0.008014 -0.005640 -0.013102 21.35235 5.27005 4.69967 0.037617 0.021105 -0.039542 17.55543 5.27005 4.40933 -0.037617 0.021105 0.039542 7.59370 2.75045 4.53293 -0.037617 -0.021105 0.039542 11.39061 2.75045 4.82327 0.037617 -0.021105 -0.039542 17.05611 2.75363 9.27013 0.005408 -0.004083 0.034483 21.85167 2.75363 -0.16113 -0.005408 -0.004083 -0.034483 11.88994 5.26687 -0.03753 -0.005408 0.004083 -0.034483 7.09438 5.26687 9.39373 0.005408 0.004083 0.034483 3.92703 -0.00000 2.53994 0.001108 -0.000000 0.008589 15.05729 -0.00000 6.81626 -0.001108 -0.000000 -0.008589 2.23877 -0.00000 5.76443 0.008765 -0.000000 0.016852 16.74554 -0.00000 3.59177 -0.008765 -0.000000 -0.016852 23.45820 6.22379 0.99817 0.000575 0.002949 -0.011965 15.44958 6.22379 8.11084 -0.000575 0.002949 0.011965 5.48785 1.79672 8.23444 -0.000575 -0.002949 0.011965 13.49647 1.79672 1.12177 0.000575 -0.002949 -0.011965 20.45325 3.86300 8.56589 0.007847 0.017153 0.009045 18.45453 3.86300 0.54311 -0.007847 0.017153 -0.009045 8.49279 4.15751 0.66671 -0.007847 -0.017153 -0.009045 10.49152 4.15751 8.68949 0.007847 -0.017153 0.009045 20.95179 4.16639 3.80010 -0.011058 -0.014367 0.017706 17.95598 4.16639 5.30890 0.011058 -0.014367 -0.017706 7.99425 3.85411 5.43250 0.011058 0.014367 -0.017706 10.99006 3.85411 3.92370 -0.011058 0.014367 0.017706 20.76753 5.07989 6.04132 -0.001905 -0.016167 0.014262 18.14025 5.07989 3.06768 0.001905 -0.016167 -0.014262 8.17852 2.94061 3.19128 0.001905 0.016167 -0.014262 10.80580 2.94061 6.16492 -0.001905 0.016167 0.014262 20.90811 6.58497 4.11408 0.004397 0.012573 0.007729 17.99967 6.58497 4.99492 -0.004397 0.012573 -0.007729 8.03794 1.43553 5.11852 -0.004397 -0.012573 -0.007729 10.94638 1.43553 4.23768 0.004397 -0.012573 0.007729 20.38904 1.45355 8.86616 0.011346 -0.010569 0.013788 18.51873 1.45355 0.24285 -0.011346 -0.010569 -0.013788 8.55700 6.56695 0.36645 -0.011346 0.010569 -0.013788 10.42731 6.56695 8.98976 0.011346 0.010569 0.013788 21.31618 2.95916 1.21534 0.006827 0.000819 -0.008550 17.59160 2.95916 7.89366 -0.006827 0.000819 0.008550 7.62987 5.06135 8.01726 -0.006827 -0.000819 0.008550 11.35445 5.06135 1.33894 0.006827 -0.000819 -0.008550 22.83984 5.34250 4.80629 -0.019201 -0.003482 0.011447 16.06794 5.34250 4.30271 0.019201 -0.003482 -0.011447 6.10621 2.67801 4.42631 0.019201 0.003482 -0.011447 12.87811 2.67801 4.92989 -0.019201 0.003482 0.011447 3.39804 2.68930 0.10329 -0.002391 0.006629 0.010675 15.58628 2.68930 9.25291 0.002391 0.006629 -0.010675 25.54801 5.33120 9.12931 0.002391 -0.006629 -0.010675 13.35977 5.33120 -0.02031 -0.002391 -0.006629 0.010675 0.77625 -0.00000 1.92672 0.032854 -0.000000 -0.048714 18.20806 -0.00000 7.42949 -0.032854 -0.000000 0.048714 10.00573 -0.00000 6.64078 0.020513 -0.000000 -0.022768 8.97858 -0.00000 2.71542 -0.020513 -0.000000 0.022768 3.64865 2.73044 6.11593 -0.021351 0.000201 -0.001215 15.33566 2.73044 3.24027 0.021351 0.000201 0.001215 25.29739 5.29006 3.11667 0.021351 -0.000201 0.001215 13.61038 5.29006 5.99233 -0.021351 -0.000201 -0.001215 20.45551 5.83797 1.46868 0.017412 0.007357 -0.003978 18.45227 5.83797 7.64033 -0.017412 0.007357 0.003978 8.49054 2.18253 7.76393 -0.017412 -0.007357 0.003978 10.49378 2.18253 1.59228 0.017412 -0.007357 -0.003978 19.82099 2.17289 6.23028 0.009005 0.024363 0.016834 19.08679 2.17289 2.87873 -0.009005 0.024363 -0.016834 9.12506 5.84761 3.00233 -0.009005 -0.024363 -0.016834 9.85926 5.84761 6.35387 0.009005 -0.024363 0.016834 3.61295 3.00287 3.19021 -0.000517 -0.015363 0.002749 15.37136 3.00287 6.16599 0.000517 -0.015363 -0.002749 25.33310 5.01763 6.04239 0.000517 0.015363 -0.002749 13.57468 5.01763 3.06661 -0.000517 0.015363 0.002749 12.27413 -0.00000 7.94137 -0.006689 -0.000000 -0.036317 6.71019 -0.00000 1.41483 0.006689 -0.000000 0.036317 1.74829 -0.00000 2.08399 -0.051868 -0.000000 0.016506 17.23602 -0.00000 7.27221 0.051868 -0.000000 -0.016506 0.35950 -0.00000 2.80353 -0.017949 -0.000000 0.037060 18.62482 -0.00000 6.55267 0.017949 -0.000000 -0.037060 10.92136 -0.00000 7.03908 0.019791 -0.000000 0.035269 8.06296 -0.00000 2.31713 -0.019791 -0.000000 -0.035269 9.41147 -0.00000 7.40879 -0.008769 -0.000000 0.017014 9.57285 -0.00000 1.94741 0.008769 -0.000000 -0.017014 4.25799 2.43099 6.85745 0.018769 0.002439 0.007937 14.72633 2.43099 2.49875 -0.018769 0.002439 -0.007937 24.68806 5.58951 2.37515 -0.018769 -0.002439 -0.007937 14.21972 5.58951 6.73385 0.018769 -0.002439 0.007937 3.11170 1.93036 5.88029 0.004794 0.001239 0.000488 15.87261 1.93036 3.47591 -0.004794 0.001239 -0.000488 25.83434 6.09015 3.35231 -0.004794 -0.001239 -0.000488 13.07343 6.09015 5.75669 0.004794 -0.001239 0.000488 21.34553 5.79769 1.03919 -0.006860 -0.010772 -0.008732 17.56225 5.79769 8.06982 0.006860 -0.010772 0.008732 7.60052 2.22281 8.19342 0.006860 0.010772 0.008732 11.38380 2.22281 1.16279 -0.006860 0.010772 -0.008732 20.64076 6.28129 2.33230 -0.020348 -0.006880 0.013608 18.26702 6.28129 6.77671 0.020348 -0.006880 -0.013608 8.30529 1.73921 6.90030 0.020348 0.006880 -0.013608 10.67903 1.73921 2.45590 -0.020348 0.006880 0.013608 20.50226 2.08169 5.53952 0.013460 0.009170 -0.027992 18.40551 2.08169 3.56949 -0.013460 0.009170 0.027992 8.44378 5.93881 3.69309 -0.013460 -0.009170 0.027992 10.54053 5.93881 5.66312 0.013460 -0.009170 -0.027992 20.15988 1.69586 7.02670 0.002602 -0.014769 -0.000498 18.74790 1.69586 2.08231 -0.002602 -0.014769 0.000498 8.78617 6.32464 2.20590 -0.002602 0.014769 0.000498 10.19815 6.32464 7.15030 0.002602 0.014769 -0.000498 3.69888 2.02109 3.09987 -0.006775 0.015322 0.006641 15.28543 2.02109 6.25633 0.006775 0.015322 -0.006641 25.24716 5.99941 6.13273 0.006775 -0.015322 -0.006641 13.66062 5.99941 2.97627 -0.006775 -0.015322 0.006641 22.69626 3.21697 2.47192 0.001244 -0.007055 0.001890 16.21152 3.21697 6.63709 -0.001244 -0.007055 -0.001890 6.24979 4.80353 6.76069 -0.001244 0.007055 -0.001890 12.73453 4.80353 2.59551 0.001244 0.007055 0.001890 13.21975 -0.00000 7.63909 -0.010774 -0.000000 0.029876 5.76457 -0.00000 1.71711 0.010774 -0.000000 -0.029876 12.25149 -0.00000 8.92218 0.020435 -0.000000 -0.023873 6.73282 -0.00000 0.43402 -0.020435 -0.000000 0.023873 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8358620178 eV energy without entropy= -689.8358620178 energy(sigma->0) = -689.83586202 d Force = 0.3241454E-03[-0.278E-04, 0.676E-03] d Energy = 0.2988870E-03 0.253E-04 d Force = 0.1396841E+01[ 0.140E+01, 0.139E+01] d Ewald = 0.2216987E+01-0.820E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1007418E-02 (-0.1966231E-01) number of electron 560.0000012 magnetization augmentation part 35.0888117 magnetization free energy = -0.677541268212E+03 energy without entropy= -0.677541268212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4199374E-03 (-0.4648000E-03) number of electron 560.0000012 magnetization augmentation part 35.0866715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9323 0.9323 free energy = -0.677541688150E+03 energy without entropy= -0.677541688150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2101585E-04 (-0.8285283E-05) number of electron 560.0000012 magnetization augmentation part 35.0862441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5069 1.0276 1.9863 free energy = -0.677541667134E+03 energy without entropy= -0.677541667134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.6282666E-05 (-0.6138803E-05) number of electron 560.0000012 magnetization augmentation part 35.0862441 magnetization free energy = -0.677541660851E+03 energy without entropy= -0.677541660851E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5546 2 -35.5546 3 -35.1917 4 -35.1917 5 -35.1029 6 -35.1029 7 -35.1029 8 -35.1029 9 -39.1509 10 -39.2124 11 -39.0909 12 -39.0909 13 -39.0877 14 -39.0877 15 -39.0877 16 -39.0877 17 -95.1562 18 -95.1562 19 -95.1562 20 -95.1562 21 -94.8881 22 -94.8881 23 -94.8881 24 -94.8881 25 -93.9002 26 -93.9002 27 -93.3795 28 -93.3795 29 -93.2623 30 -93.2623 31 -93.2623 32 -93.2623 33 -74.4478 34 -74.4478 35 -74.4478 36 -74.4478 37 -74.6501 38 -74.6501 39 -74.6501 40 -74.6501 41 -74.6501 42 -74.6501 43 -74.6501 44 -74.6501 45 -74.8316 46 -74.8316 47 -74.8316 48 -74.8316 49 -74.6326 50 -74.6326 51 -74.6326 52 -74.6326 53 -74.5431 54 -74.5430 55 -74.5431 56 -74.5430 57 -74.7268 58 -74.7268 59 -74.7268 60 -74.7268 61 -74.2146 62 -74.2146 63 -74.2146 64 -74.2146 65 -75.2133 66 -75.2133 67 -74.9237 68 -74.9237 69 -75.1352 70 -75.1352 71 -75.1352 72 -75.1352 73 -74.8913 74 -74.8913 75 -74.8913 76 -74.8913 77 -75.3210 78 -75.3210 79 -75.3210 80 -75.3210 81 -75.1721 82 -75.1721 83 -75.1721 84 -75.1721 85 -75.0737 86 -75.0737 87 -38.7288 88 -38.7288 89 -39.1112 90 -39.1112 91 -38.0755 92 -38.0755 93 -39.0010 94 -39.0010 95 -38.2863 96 -38.2863 97 -38.2863 98 -38.2863 99 -38.6046 100 -38.6046 101 -38.6046 102 -38.6046 103 -38.2897 104 -38.2897 105 -38.2897 106 -38.2897 107 -38.5303 108 -38.5303 109 -38.5303 110 -38.5303 111 -39.0815 112 -39.0815 113 -39.0815 114 -39.0815 115 -38.7513 116 -38.7513 117 -38.7513 118 -38.7513 119 -38.6622 120 -38.6622 121 -38.6622 122 -38.6622 123 -38.5202 124 -38.5202 125 -38.5202 126 -38.5202 127 -38.5849 128 -38.5849 129 -38.7457 130 -38.7457 E-fermi : -0.2813 XC(G=0): -8.5146 alpha+bet : -7.6860 Fermi energy: -0.2812542623 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2703 2.00000 2 -28.2703 2.00000 3 -27.9242 2.00000 4 -27.9242 2.00000 5 -27.8306 2.00000 6 -27.8306 2.00000 7 -27.8246 2.00000 8 -27.8245 2.00000 9 -23.5797 2.00000 10 -23.5710 2.00000 11 -23.5150 2.00000 12 -23.5121 2.00000 13 -23.2857 2.00000 14 -23.2800 2.00000 15 -23.2247 2.00000 16 -23.2202 2.00000 17 -20.0958 2.00000 18 -20.0741 2.00000 19 -20.0279 2.00000 20 -20.0112 2.00000 21 -19.9565 2.00000 22 -19.9299 2.00000 23 -19.9299 2.00000 24 -19.9294 2.00000 25 -19.8474 2.00000 26 -19.8398 2.00000 27 -19.8393 2.00000 28 -19.8295 2.00000 29 -19.7452 2.00000 30 -19.7423 2.00000 31 -19.7084 2.00000 32 -19.7069 2.00000 33 -19.6964 2.00000 34 -19.6870 2.00000 35 -19.6822 2.00000 36 -19.6751 2.00000 37 -19.4399 2.00000 38 -19.4047 2.00000 39 -19.3886 2.00000 40 -19.3857 2.00000 41 -19.3398 2.00000 42 -19.3396 2.00000 43 -19.3317 2.00000 44 -19.3260 2.00000 45 -19.3090 2.00000 46 -19.3031 2.00000 47 -19.2509 2.00000 48 -19.2387 2.00000 49 -19.2186 2.00000 50 -19.1763 2.00000 51 -19.1301 2.00000 52 -19.1149 2.00000 53 -19.1106 2.00000 54 -19.0944 2.00000 55 -19.0498 2.00000 56 -19.0474 2.00000 57 -19.0420 2.00000 58 -19.0269 2.00000 59 -18.9944 2.00000 60 -18.9725 2.00000 61 -18.9358 2.00000 62 -18.9098 2.00000 63 -13.5494 2.00000 64 -13.5481 2.00000 65 -13.0083 2.00000 66 -13.0025 2.00000 67 -12.9524 2.00000 68 -12.9496 2.00000 69 -12.8730 2.00000 70 -12.8698 2.00000 71 -11.7711 2.00000 72 -11.7710 2.00000 73 -11.7694 2.00000 74 -11.7677 2.00000 75 -11.7438 2.00000 76 -11.7437 2.00000 77 -11.4565 2.00000 78 -11.4528 2.00000 79 -11.4272 2.00000 80 -11.4231 2.00000 81 -11.4199 2.00000 82 -11.4178 2.00000 83 -11.4013 2.00000 84 -11.3971 2.00000 85 -11.3730 2.00000 86 -11.3694 2.00000 87 -11.3443 2.00000 88 -11.3404 2.00000 89 -11.3175 2.00000 90 -11.3145 2.00000 91 -11.3134 2.00000 92 -11.3132 2.00000 93 -11.3028 2.00000 94 -11.3012 2.00000 95 -9.6228 2.00000 96 -9.4570 2.00000 97 -9.4178 2.00000 98 -9.2797 2.00000 99 -9.2519 2.00000 100 -9.0436 2.00000 101 -9.0316 2.00000 102 -8.8813 2.00000 103 -8.1314 2.00000 104 -8.0121 2.00000 105 -7.9124 2.00000 106 -7.8921 2.00000 107 -7.8649 2.00000 108 -7.8582 2.00000 109 -7.8036 2.00000 110 -7.7957 2.00000 111 -7.7642 2.00000 112 -7.6864 2.00000 113 -7.6740 2.00000 114 -7.6517 2.00000 115 -7.6218 2.00000 116 -7.5957 2.00000 117 -7.5781 2.00000 118 -7.5539 2.00000 119 -7.5081 2.00000 120 -7.5057 2.00000 121 -7.4287 2.00000 122 -7.3509 2.00000 123 -7.3489 2.00000 124 -7.2328 2.00000 125 -7.1596 2.00000 126 -7.1509 2.00000 127 -7.1234 2.00000 128 -7.0554 2.00000 129 -6.9473 2.00000 130 -6.9048 2.00000 131 -6.8115 2.00000 132 -6.8046 2.00000 133 -6.7639 2.00000 134 -6.7496 2.00000 135 -6.7029 2.00000 136 -6.6620 2.00000 137 -6.5673 2.00000 138 -6.5467 2.00000 139 -6.5405 2.00000 140 -6.4265 2.00000 141 -6.4112 2.00000 142 -6.4024 2.00000 143 -6.2759 2.00000 144 -6.2682 2.00000 145 -6.1207 2.00000 146 -6.1166 2.00000 147 -5.9289 2.00000 148 -5.8893 2.00000 149 -5.5342 2.00000 150 -5.4958 2.00000 151 -5.3556 2.00000 152 -5.3362 2.00000 153 -5.1304 2.00000 154 -5.0664 2.00000 155 -5.0662 2.00000 156 -5.0091 2.00000 157 -4.9988 2.00000 158 -4.8463 2.00000 159 -4.7402 2.00000 160 -4.7227 2.00000 161 -4.7123 2.00000 162 -4.6182 2.00000 163 -4.5931 2.00000 164 -4.5522 2.00000 165 -4.5179 2.00000 166 -4.4868 2.00000 167 -4.3352 2.00000 168 -4.3216 2.00000 169 -3.9537 2.00000 170 -3.8776 2.00000 171 -3.8519 2.00000 172 -3.8108 2.00000 173 -3.7860 2.00000 174 -3.7612 2.00000 175 -3.6750 2.00000 176 -3.6426 2.00000 177 -3.6363 2.00000 178 -3.6124 2.00000 179 -3.5686 2.00000 180 -3.5217 2.00000 181 -3.4329 2.00000 182 -3.4317 2.00000 183 -3.4300 2.00000 184 -3.4051 2.00000 185 -3.3637 2.00000 186 -3.3479 2.00000 187 -3.3199 2.00000 188 -3.2895 2.00000 189 -3.2883 2.00000 190 -3.2667 2.00000 191 -3.2037 2.00000 192 -3.1575 2.00000 193 -3.1420 2.00000 194 -3.1168 2.00000 195 -3.0850 2.00000 196 -3.0085 2.00000 197 -3.0051 2.00000 198 -2.9905 2.00000 199 -2.9703 2.00000 200 -2.9200 2.00000 201 -2.9045 2.00000 202 -2.8282 2.00000 203 -2.7790 2.00000 204 -2.7652 2.00000 205 -2.7579 2.00000 206 -2.7262 2.00000 207 -2.7075 2.00000 208 -2.6919 2.00000 209 -2.5743 2.00000 210 -2.5598 2.00000 211 -2.4664 2.00000 212 -2.4344 2.00000 213 -2.4299 2.00000 214 -2.4227 2.00000 215 -2.3514 2.00000 216 -2.3418 2.00000 217 -2.3281 2.00000 218 -2.2723 2.00000 219 -2.2530 2.00000 220 -2.1793 2.00000 221 -2.1088 2.00000 222 -2.1058 2.00000 223 -2.0934 2.00000 224 -1.9751 2.00000 225 -1.9716 2.00000 226 -1.9592 2.00000 227 -1.9423 2.00000 228 -1.9275 2.00000 229 -1.7167 2.00000 230 -1.7122 2.00000 231 -1.7050 2.00000 232 -1.6921 2.00000 233 -1.6578 2.00000 234 -1.6554 2.00000 235 -1.5743 2.00000 236 -1.5462 2.00000 237 -1.4646 2.00000 238 -1.4518 2.00000 239 -1.4468 2.00000 240 -1.3748 2.00000 241 -1.3434 2.00000 242 -1.3427 2.00000 243 -1.3330 2.00000 244 -1.3283 2.00000 245 -1.3077 2.00000 246 -1.2618 2.00000 247 -1.2526 2.00000 248 -1.2347 2.00000 249 -1.2314 2.00000 250 -1.2009 2.00000 251 -1.1700 2.00000 252 -1.1436 2.00000 253 -1.1405 2.00000 254 -1.1100 2.00000 255 -1.1080 2.00000 256 -1.0945 2.00000 257 -1.0762 2.00000 258 -1.0667 2.00000 259 -1.0651 2.00000 260 -1.0472 2.00000 261 -1.0245 2.00000 262 -1.0189 2.00000 263 -1.0084 2.00000 264 -1.0071 2.00000 265 -1.0064 2.00000 266 -0.9924 2.00000 267 -0.9389 2.00000 268 -0.9261 2.00000 269 -0.9037 2.00000 270 -0.8873 2.00000 271 -0.8435 2.00000 272 -0.8431 2.00000 273 -0.8404 2.00000 274 -0.8179 2.00000 275 -0.7448 2.00000 276 -0.7371 2.00000 277 -0.7292 2.00000 278 -0.7202 2.00000 279 -0.5301 2.00000 280 -0.5199 2.00000 281 4.4251 0.00000 282 5.5607 0.00000 283 5.7340 0.00000 284 6.0588 0.00000 285 6.1630 0.00000 286 6.3201 0.00000 287 6.3938 0.00000 288 6.4360 0.00000 289 6.5835 0.00000 290 6.6928 0.00000 291 6.7792 0.00000 292 6.8789 0.00000 293 6.9403 0.00000 294 6.9670 0.00000 295 7.1149 0.00000 296 7.1168 0.00000 297 7.1336 0.00000 298 7.2149 0.00000 299 7.3271 0.00000 300 7.4233 0.00000 301 7.4509 0.00000 302 7.4751 0.00000 303 7.5202 0.00000 304 7.5450 0.00000 305 7.5491 0.00000 306 7.5692 0.00000 307 7.5771 0.00000 308 7.6940 0.00000 309 7.7083 0.00000 310 7.7472 0.00000 311 7.7799 0.00000 312 7.7914 0.00000 313 7.8228 0.00000 314 7.9047 0.00000 315 7.9160 0.00000 316 7.9177 0.00000 317 7.9536 0.00000 318 7.9575 0.00000 319 7.9837 0.00000 320 8.0121 0.00000 321 8.0440 0.00000 322 8.0562 0.00000 323 8.1031 0.00000 324 8.1681 0.00000 325 8.2286 0.00000 326 8.2315 0.00000 327 8.2327 0.00000 328 8.2779 0.00000 329 8.3341 0.00000 330 8.3686 0.00000 331 8.4147 0.00000 332 8.4538 0.00000 333 8.4681 0.00000 334 8.4822 0.00000 335 8.4899 0.00000 336 8.5227 0.00000 337 8.5504 0.00000 338 8.5687 0.00000 339 8.6649 0.00000 340 8.6832 0.00000 341 8.6900 0.00000 342 8.7160 0.00000 343 8.7306 0.00000 344 8.7481 0.00000 345 8.7620 0.00000 346 8.8203 0.00000 347 8.8423 0.00000 348 8.8852 0.00000 349 8.9118 0.00000 350 8.9829 0.00000 351 8.9928 0.00000 352 9.0129 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2703 2.00000 2 -28.2703 2.00000 3 -27.9242 2.00000 4 -27.9242 2.00000 5 -27.8306 2.00000 6 -27.8306 2.00000 7 -27.8246 2.00000 8 -27.8246 2.00000 9 -23.5790 2.00000 10 -23.5718 2.00000 11 -23.5157 2.00000 12 -23.5113 2.00000 13 -23.2861 2.00000 14 -23.2796 2.00000 15 -23.2243 2.00000 16 -23.2206 2.00000 17 -20.0957 2.00000 18 -20.0736 2.00000 19 -20.0282 2.00000 20 -20.0125 2.00000 21 -19.9526 2.00000 22 -19.9341 2.00000 23 -19.9295 2.00000 24 -19.9278 2.00000 25 -19.8494 2.00000 26 -19.8410 2.00000 27 -19.8374 2.00000 28 -19.8297 2.00000 29 -19.7439 2.00000 30 -19.7435 2.00000 31 -19.7111 2.00000 32 -19.7050 2.00000 33 -19.6909 2.00000 34 -19.6891 2.00000 35 -19.6856 2.00000 36 -19.6736 2.00000 37 -19.4381 2.00000 38 -19.4050 2.00000 39 -19.3906 2.00000 40 -19.3866 2.00000 41 -19.3441 2.00000 42 -19.3357 2.00000 43 -19.3292 2.00000 44 -19.3288 2.00000 45 -19.3088 2.00000 46 -19.3004 2.00000 47 -19.2576 2.00000 48 -19.2354 2.00000 49 -19.2112 2.00000 50 -19.1817 2.00000 51 -19.1291 2.00000 52 -19.1150 2.00000 53 -19.1103 2.00000 54 -19.0952 2.00000 55 -19.0498 2.00000 56 -19.0475 2.00000 57 -19.0425 2.00000 58 -19.0262 2.00000 59 -18.9945 2.00000 60 -18.9723 2.00000 61 -18.9357 2.00000 62 -18.9101 2.00000 63 -13.5487 2.00000 64 -13.5487 2.00000 65 -13.0057 2.00000 66 -13.0052 2.00000 67 -12.9512 2.00000 68 -12.9508 2.00000 69 -12.8715 2.00000 70 -12.8711 2.00000 71 -11.7713 2.00000 72 -11.7710 2.00000 73 -11.7688 2.00000 74 -11.7682 2.00000 75 -11.7438 2.00000 76 -11.7437 2.00000 77 -11.4549 2.00000 78 -11.4548 2.00000 79 -11.4269 2.00000 80 -11.4267 2.00000 81 -11.4167 2.00000 82 -11.4165 2.00000 83 -11.4001 2.00000 84 -11.3999 2.00000 85 -11.3710 2.00000 86 -11.3710 2.00000 87 -11.3423 2.00000 88 -11.3422 2.00000 89 -11.3164 2.00000 90 -11.3160 2.00000 91 -11.3135 2.00000 92 -11.3133 2.00000 93 -11.3020 2.00000 94 -11.3019 2.00000 95 -9.6102 2.00000 96 -9.4912 2.00000 97 -9.4017 2.00000 98 -9.2895 2.00000 99 -9.2123 2.00000 100 -9.0969 2.00000 101 -8.9974 2.00000 102 -8.8885 2.00000 103 -8.1232 2.00000 104 -8.0133 2.00000 105 -7.9557 2.00000 106 -7.8691 2.00000 107 -7.8577 2.00000 108 -7.8485 2.00000 109 -7.8021 2.00000 110 -7.8015 2.00000 111 -7.7399 2.00000 112 -7.7354 2.00000 113 -7.6324 2.00000 114 -7.6282 2.00000 115 -7.6213 2.00000 116 -7.6096 2.00000 117 -7.5781 2.00000 118 -7.5718 2.00000 119 -7.5085 2.00000 120 -7.5008 2.00000 121 -7.4177 2.00000 122 -7.3654 2.00000 123 -7.3088 2.00000 124 -7.2471 2.00000 125 -7.1933 2.00000 126 -7.1537 2.00000 127 -7.1264 2.00000 128 -7.1162 2.00000 129 -6.8929 2.00000 130 -6.8757 2.00000 131 -6.8398 2.00000 132 -6.8047 2.00000 133 -6.7570 2.00000 134 -6.7107 2.00000 135 -6.7042 2.00000 136 -6.6606 2.00000 137 -6.6025 2.00000 138 -6.5678 2.00000 139 -6.5198 2.00000 140 -6.4282 2.00000 141 -6.4124 2.00000 142 -6.4023 2.00000 143 -6.2720 2.00000 144 -6.2700 2.00000 145 -6.1270 2.00000 146 -6.1083 2.00000 147 -5.9211 2.00000 148 -5.8976 2.00000 149 -5.5214 2.00000 150 -5.5044 2.00000 151 -5.3752 2.00000 152 -5.3328 2.00000 153 -5.1068 2.00000 154 -5.0936 2.00000 155 -5.0598 2.00000 156 -5.0083 2.00000 157 -4.9324 2.00000 158 -4.9034 2.00000 159 -4.7445 2.00000 160 -4.7392 2.00000 161 -4.6482 2.00000 162 -4.6264 2.00000 163 -4.5896 2.00000 164 -4.5749 2.00000 165 -4.5158 2.00000 166 -4.5054 2.00000 167 -4.3424 2.00000 168 -4.3185 2.00000 169 -3.9636 2.00000 170 -3.8927 2.00000 171 -3.8316 2.00000 172 -3.8090 2.00000 173 -3.7834 2.00000 174 -3.7520 2.00000 175 -3.6943 2.00000 176 -3.6788 2.00000 177 -3.6072 2.00000 178 -3.6011 2.00000 179 -3.5723 2.00000 180 -3.5441 2.00000 181 -3.4369 2.00000 182 -3.4297 2.00000 183 -3.4091 2.00000 184 -3.3909 2.00000 185 -3.3467 2.00000 186 -3.3454 2.00000 187 -3.3246 2.00000 188 -3.3174 2.00000 189 -3.2778 2.00000 190 -3.2621 2.00000 191 -3.2137 2.00000 192 -3.1380 2.00000 193 -3.1327 2.00000 194 -3.1047 2.00000 195 -3.0822 2.00000 196 -3.0478 2.00000 197 -3.0440 2.00000 198 -3.0000 2.00000 199 -2.9488 2.00000 200 -2.8978 2.00000 201 -2.8673 2.00000 202 -2.8551 2.00000 203 -2.7654 2.00000 204 -2.7640 2.00000 205 -2.7426 2.00000 206 -2.7311 2.00000 207 -2.7107 2.00000 208 -2.6957 2.00000 209 -2.5841 2.00000 210 -2.5525 2.00000 211 -2.4581 2.00000 212 -2.4553 2.00000 213 -2.4066 2.00000 214 -2.4018 2.00000 215 -2.3634 2.00000 216 -2.3386 2.00000 217 -2.3323 2.00000 218 -2.3096 2.00000 219 -2.2584 2.00000 220 -2.1527 2.00000 221 -2.1239 2.00000 222 -2.0946 2.00000 223 -2.0886 2.00000 224 -1.9808 2.00000 225 -1.9768 2.00000 226 -1.9537 2.00000 227 -1.9506 2.00000 228 -1.9343 2.00000 229 -1.7169 2.00000 230 -1.7132 2.00000 231 -1.6917 2.00000 232 -1.6824 2.00000 233 -1.6726 2.00000 234 -1.6252 2.00000 235 -1.5664 2.00000 236 -1.5648 2.00000 237 -1.4748 2.00000 238 -1.4728 2.00000 239 -1.4282 2.00000 240 -1.3699 2.00000 241 -1.3668 2.00000 242 -1.3424 2.00000 243 -1.3163 2.00000 244 -1.3136 2.00000 245 -1.3024 2.00000 246 -1.2752 2.00000 247 -1.2622 2.00000 248 -1.2469 2.00000 249 -1.2210 2.00000 250 -1.1886 2.00000 251 -1.1775 2.00000 252 -1.1494 2.00000 253 -1.1414 2.00000 254 -1.1393 2.00000 255 -1.1031 2.00000 256 -1.1005 2.00000 257 -1.0866 2.00000 258 -1.0583 2.00000 259 -1.0528 2.00000 260 -1.0344 2.00000 261 -1.0335 2.00000 262 -1.0129 2.00000 263 -1.0016 2.00000 264 -0.9998 2.00000 265 -0.9787 2.00000 266 -0.9622 2.00000 267 -0.9538 2.00000 268 -0.9404 2.00000 269 -0.9125 2.00000 270 -0.8989 2.00000 271 -0.8765 2.00000 272 -0.8437 2.00000 273 -0.8415 2.00000 274 -0.8132 2.00000 275 -0.7598 2.00000 276 -0.7348 2.00000 277 -0.7240 2.00000 278 -0.6878 2.00000 279 -0.5387 2.00000 280 -0.5280 2.00000 281 4.7800 0.00000 282 4.9312 0.00000 283 5.8484 0.00000 284 5.9248 0.00000 285 6.2086 0.00000 286 6.3881 0.00000 287 6.4031 0.00000 288 6.4825 0.00000 289 6.6428 0.00000 290 6.7498 0.00000 291 6.8908 0.00000 292 6.9668 0.00000 293 7.0214 0.00000 294 7.0346 0.00000 295 7.0365 0.00000 296 7.1618 0.00000 297 7.1830 0.00000 298 7.2895 0.00000 299 7.3071 0.00000 300 7.3161 0.00000 301 7.3851 0.00000 302 7.3946 0.00000 303 7.4891 0.00000 304 7.5382 0.00000 305 7.5617 0.00000 306 7.6182 0.00000 307 7.6406 0.00000 308 7.6465 0.00000 309 7.6665 0.00000 310 7.7176 0.00000 311 7.7375 0.00000 312 7.7703 0.00000 313 7.8026 0.00000 314 7.8178 0.00000 315 7.8567 0.00000 316 7.9058 0.00000 317 7.9198 0.00000 318 7.9772 0.00000 319 7.9904 0.00000 320 8.0225 0.00000 321 8.0522 0.00000 322 8.1175 0.00000 323 8.1184 0.00000 324 8.1614 0.00000 325 8.2208 0.00000 326 8.2281 0.00000 327 8.2624 0.00000 328 8.2713 0.00000 329 8.3300 0.00000 330 8.3348 0.00000 331 8.3488 0.00000 332 8.3919 0.00000 333 8.4368 0.00000 334 8.4686 0.00000 335 8.5343 0.00000 336 8.5520 0.00000 337 8.5529 0.00000 338 8.5933 0.00000 339 8.6453 0.00000 340 8.6905 0.00000 341 8.7107 0.00000 342 8.7198 0.00000 343 8.7371 0.00000 344 8.7555 0.00000 345 8.7676 0.00000 346 8.8163 0.00000 347 8.8754 0.00000 348 8.9164 0.00000 349 8.9205 0.00000 350 8.9519 0.00000 351 8.9747 0.00000 352 9.0100 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2703 2.00000 2 -28.2703 2.00000 3 -27.9242 2.00000 4 -27.9242 2.00000 5 -27.8306 2.00000 6 -27.8306 2.00000 7 -27.8246 2.00000 8 -27.8245 2.00000 9 -23.5783 2.00000 10 -23.5725 2.00000 11 -23.5165 2.00000 12 -23.5105 2.00000 13 -23.2865 2.00000 14 -23.2792 2.00000 15 -23.2238 2.00000 16 -23.2211 2.00000 17 -20.0960 2.00000 18 -20.0739 2.00000 19 -20.0278 2.00000 20 -20.0112 2.00000 21 -19.9484 2.00000 22 -19.9343 2.00000 23 -19.9334 2.00000 24 -19.9293 2.00000 25 -19.8524 2.00000 26 -19.8388 2.00000 27 -19.8373 2.00000 28 -19.8293 2.00000 29 -19.7448 2.00000 30 -19.7423 2.00000 31 -19.7134 2.00000 32 -19.6993 2.00000 33 -19.6934 2.00000 34 -19.6904 2.00000 35 -19.6862 2.00000 36 -19.6723 2.00000 37 -19.4365 2.00000 38 -19.4053 2.00000 39 -19.3924 2.00000 40 -19.3869 2.00000 41 -19.3486 2.00000 42 -19.3333 2.00000 43 -19.3291 2.00000 44 -19.3269 2.00000 45 -19.3090 2.00000 46 -19.2986 2.00000 47 -19.2637 2.00000 48 -19.2282 2.00000 49 -19.2069 2.00000 50 -19.1879 2.00000 51 -19.1302 2.00000 52 -19.1152 2.00000 53 -19.1096 2.00000 54 -19.0948 2.00000 55 -19.0497 2.00000 56 -19.0476 2.00000 57 -19.0432 2.00000 58 -19.0253 2.00000 59 -18.9947 2.00000 60 -18.9721 2.00000 61 -18.9357 2.00000 62 -18.9103 2.00000 63 -13.5493 2.00000 64 -13.5481 2.00000 65 -13.0081 2.00000 66 -13.0029 2.00000 67 -12.9519 2.00000 68 -12.9498 2.00000 69 -12.8732 2.00000 70 -12.8694 2.00000 71 -11.7716 2.00000 72 -11.7708 2.00000 73 -11.7687 2.00000 74 -11.7683 2.00000 75 -11.7439 2.00000 76 -11.7436 2.00000 77 -11.4564 2.00000 78 -11.4530 2.00000 79 -11.4269 2.00000 80 -11.4238 2.00000 81 -11.4205 2.00000 82 -11.4173 2.00000 83 -11.4019 2.00000 84 -11.3966 2.00000 85 -11.3727 2.00000 86 -11.3702 2.00000 87 -11.3445 2.00000 88 -11.3401 2.00000 89 -11.3179 2.00000 90 -11.3142 2.00000 91 -11.3139 2.00000 92 -11.3128 2.00000 93 -11.3028 2.00000 94 -11.3013 2.00000 95 -9.6233 2.00000 96 -9.4506 2.00000 97 -9.4085 2.00000 98 -9.2672 2.00000 99 -9.2558 2.00000 100 -9.0771 2.00000 101 -9.0623 2.00000 102 -8.8376 2.00000 103 -8.1250 2.00000 104 -8.0194 2.00000 105 -7.9287 2.00000 106 -7.9031 2.00000 107 -7.8567 2.00000 108 -7.8510 2.00000 109 -7.8148 2.00000 110 -7.7980 2.00000 111 -7.7633 2.00000 112 -7.6677 2.00000 113 -7.6509 2.00000 114 -7.6431 2.00000 115 -7.6189 2.00000 116 -7.6028 2.00000 117 -7.5724 2.00000 118 -7.5618 2.00000 119 -7.5072 2.00000 120 -7.4844 2.00000 121 -7.4140 2.00000 122 -7.3909 2.00000 123 -7.3563 2.00000 124 -7.2526 2.00000 125 -7.1519 2.00000 126 -7.1495 2.00000 127 -7.1284 2.00000 128 -7.0629 2.00000 129 -6.9839 2.00000 130 -6.9140 2.00000 131 -6.7750 2.00000 132 -6.7728 2.00000 133 -6.7656 2.00000 134 -6.7194 2.00000 135 -6.6798 2.00000 136 -6.6794 2.00000 137 -6.6092 2.00000 138 -6.5800 2.00000 139 -6.5230 2.00000 140 -6.4198 2.00000 141 -6.4131 2.00000 142 -6.3952 2.00000 143 -6.2799 2.00000 144 -6.2647 2.00000 145 -6.1363 2.00000 146 -6.0969 2.00000 147 -5.9133 2.00000 148 -5.9061 2.00000 149 -5.5528 2.00000 150 -5.4538 2.00000 151 -5.3970 2.00000 152 -5.3293 2.00000 153 -5.1276 2.00000 154 -5.0949 2.00000 155 -5.0243 2.00000 156 -5.0132 2.00000 157 -4.9606 2.00000 158 -4.8576 2.00000 159 -4.7845 2.00000 160 -4.7340 2.00000 161 -4.6673 2.00000 162 -4.6054 2.00000 163 -4.5904 2.00000 164 -4.5481 2.00000 165 -4.5299 2.00000 166 -4.5149 2.00000 167 -4.3465 2.00000 168 -4.3164 2.00000 169 -3.9794 2.00000 170 -3.8708 2.00000 171 -3.8523 2.00000 172 -3.8109 2.00000 173 -3.7768 2.00000 174 -3.7652 2.00000 175 -3.6676 2.00000 176 -3.6490 2.00000 177 -3.6394 2.00000 178 -3.5880 2.00000 179 -3.5714 2.00000 180 -3.5549 2.00000 181 -3.4647 2.00000 182 -3.4242 2.00000 183 -3.4101 2.00000 184 -3.3916 2.00000 185 -3.3603 2.00000 186 -3.3344 2.00000 187 -3.3230 2.00000 188 -3.3029 2.00000 189 -3.2730 2.00000 190 -3.2583 2.00000 191 -3.2124 2.00000 192 -3.1696 2.00000 193 -3.1415 2.00000 194 -3.1035 2.00000 195 -3.0641 2.00000 196 -3.0368 2.00000 197 -3.0239 2.00000 198 -2.9760 2.00000 199 -2.9649 2.00000 200 -2.8939 2.00000 201 -2.8799 2.00000 202 -2.8262 2.00000 203 -2.7707 2.00000 204 -2.7641 2.00000 205 -2.7627 2.00000 206 -2.7283 2.00000 207 -2.7231 2.00000 208 -2.6824 2.00000 209 -2.5967 2.00000 210 -2.5447 2.00000 211 -2.4842 2.00000 212 -2.4397 2.00000 213 -2.3964 2.00000 214 -2.3927 2.00000 215 -2.3844 2.00000 216 -2.3378 2.00000 217 -2.3364 2.00000 218 -2.2592 2.00000 219 -2.2433 2.00000 220 -2.1951 2.00000 221 -2.1021 2.00000 222 -2.0998 2.00000 223 -2.0984 2.00000 224 -1.9866 2.00000 225 -1.9866 2.00000 226 -1.9727 2.00000 227 -1.9469 2.00000 228 -1.9289 2.00000 229 -1.7143 2.00000 230 -1.7060 2.00000 231 -1.6889 2.00000 232 -1.6848 2.00000 233 -1.6772 2.00000 234 -1.6245 2.00000 235 -1.5709 2.00000 236 -1.5587 2.00000 237 -1.4629 2.00000 238 -1.4584 2.00000 239 -1.4563 2.00000 240 -1.3928 2.00000 241 -1.3730 2.00000 242 -1.3309 2.00000 243 -1.3280 2.00000 244 -1.3218 2.00000 245 -1.2929 2.00000 246 -1.2909 2.00000 247 -1.2401 2.00000 248 -1.2248 2.00000 249 -1.2185 2.00000 250 -1.1953 2.00000 251 -1.1809 2.00000 252 -1.1500 2.00000 253 -1.1481 2.00000 254 -1.1305 2.00000 255 -1.0964 2.00000 256 -1.0809 2.00000 257 -1.0783 2.00000 258 -1.0717 2.00000 259 -1.0642 2.00000 260 -1.0531 2.00000 261 -1.0387 2.00000 262 -1.0368 2.00000 263 -0.9977 2.00000 264 -0.9796 2.00000 265 -0.9717 2.00000 266 -0.9625 2.00000 267 -0.9597 2.00000 268 -0.9261 2.00000 269 -0.8987 2.00000 270 -0.8875 2.00000 271 -0.8826 2.00000 272 -0.8693 2.00000 273 -0.8413 2.00000 274 -0.8149 2.00000 275 -0.7561 2.00000 276 -0.7413 2.00000 277 -0.7221 2.00000 278 -0.6936 2.00000 279 -0.5354 2.00000 280 -0.5221 2.00000 281 4.9752 0.00000 282 5.1257 0.00000 283 5.2054 0.00000 284 5.7388 0.00000 285 6.3239 0.00000 286 6.3754 0.00000 287 6.5865 0.00000 288 6.6673 0.00000 289 6.7694 0.00000 290 6.8212 0.00000 291 6.8556 0.00000 292 6.9016 0.00000 293 7.0251 0.00000 294 7.1094 0.00000 295 7.1242 0.00000 296 7.1396 0.00000 297 7.1629 0.00000 298 7.2067 0.00000 299 7.2484 0.00000 300 7.2882 0.00000 301 7.3447 0.00000 302 7.4985 0.00000 303 7.5025 0.00000 304 7.5524 0.00000 305 7.5881 0.00000 306 7.6204 0.00000 307 7.6568 0.00000 308 7.6617 0.00000 309 7.6778 0.00000 310 7.6894 0.00000 311 7.7599 0.00000 312 7.7661 0.00000 313 7.7920 0.00000 314 7.8251 0.00000 315 7.8441 0.00000 316 7.8904 0.00000 317 7.8945 0.00000 318 7.9041 0.00000 319 7.9042 0.00000 320 8.0116 0.00000 321 8.0273 0.00000 322 8.0788 0.00000 323 8.1683 0.00000 324 8.2025 0.00000 325 8.2099 0.00000 326 8.2423 0.00000 327 8.2540 0.00000 328 8.2559 0.00000 329 8.3579 0.00000 330 8.3844 0.00000 331 8.4057 0.00000 332 8.4383 0.00000 333 8.4440 0.00000 334 8.4977 0.00000 335 8.5101 0.00000 336 8.5102 0.00000 337 8.5376 0.00000 338 8.5660 0.00000 339 8.6100 0.00000 340 8.6129 0.00000 341 8.6492 0.00000 342 8.6594 0.00000 343 8.6978 0.00000 344 8.7842 0.00000 345 8.7950 0.00000 346 8.8075 0.00000 347 8.8311 0.00000 348 8.8594 0.00000 349 8.8857 0.00000 350 8.9492 0.00000 351 8.9750 0.00000 352 8.9795 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2703 2.00000 2 -28.2703 2.00000 3 -27.9242 2.00000 4 -27.9242 2.00000 5 -27.8306 2.00000 6 -27.8306 2.00000 7 -27.8246 2.00000 8 -27.8245 2.00000 9 -23.5795 2.00000 10 -23.5707 2.00000 11 -23.5149 2.00000 12 -23.5120 2.00000 13 -23.2860 2.00000 14 -23.2803 2.00000 15 -23.2248 2.00000 16 -23.2204 2.00000 17 -20.1013 2.00000 18 -20.0700 2.00000 19 -20.0443 2.00000 20 -19.9951 2.00000 21 -19.9519 2.00000 22 -19.9358 2.00000 23 -19.9287 2.00000 24 -19.9251 2.00000 25 -19.8510 2.00000 26 -19.8366 2.00000 27 -19.8359 2.00000 28 -19.8302 2.00000 29 -19.7448 2.00000 30 -19.7421 2.00000 31 -19.7177 2.00000 32 -19.7112 2.00000 33 -19.6961 2.00000 34 -19.6866 2.00000 35 -19.6858 2.00000 36 -19.6630 2.00000 37 -19.4340 2.00000 38 -19.4068 2.00000 39 -19.3877 2.00000 40 -19.3859 2.00000 41 -19.3400 2.00000 42 -19.3396 2.00000 43 -19.3321 2.00000 44 -19.3272 2.00000 45 -19.3080 2.00000 46 -19.2981 2.00000 47 -19.2514 2.00000 48 -19.2367 2.00000 49 -19.2213 2.00000 50 -19.1792 2.00000 51 -19.1282 2.00000 52 -19.1179 2.00000 53 -19.1118 2.00000 54 -19.0950 2.00000 55 -19.0509 2.00000 56 -19.0506 2.00000 57 -19.0421 2.00000 58 -19.0267 2.00000 59 -18.9938 2.00000 60 -18.9718 2.00000 61 -18.9360 2.00000 62 -18.9102 2.00000 63 -13.5512 2.00000 64 -13.5507 2.00000 65 -13.0097 2.00000 66 -13.0044 2.00000 67 -12.9447 2.00000 68 -12.9437 2.00000 69 -12.8735 2.00000 70 -12.8687 2.00000 71 -11.7720 2.00000 72 -11.7714 2.00000 73 -11.7695 2.00000 74 -11.7680 2.00000 75 -11.7461 2.00000 76 -11.7455 2.00000 77 -11.4567 2.00000 78 -11.4531 2.00000 79 -11.4279 2.00000 80 -11.4236 2.00000 81 -11.4197 2.00000 82 -11.4178 2.00000 83 -11.4025 2.00000 84 -11.3977 2.00000 85 -11.3729 2.00000 86 -11.3693 2.00000 87 -11.3447 2.00000 88 -11.3403 2.00000 89 -11.3167 2.00000 90 -11.3146 2.00000 91 -11.3146 2.00000 92 -11.3130 2.00000 93 -11.3030 2.00000 94 -11.3009 2.00000 95 -9.5761 2.00000 96 -9.3923 2.00000 97 -9.3708 2.00000 98 -9.3203 2.00000 99 -9.2005 2.00000 100 -9.1212 2.00000 101 -9.0986 2.00000 102 -8.9410 2.00000 103 -8.0871 2.00000 104 -8.0730 2.00000 105 -7.9979 2.00000 106 -7.8903 2.00000 107 -7.8794 2.00000 108 -7.8543 2.00000 109 -7.7901 2.00000 110 -7.7615 2.00000 111 -7.7424 2.00000 112 -7.7005 2.00000 113 -7.6686 2.00000 114 -7.6593 2.00000 115 -7.6397 2.00000 116 -7.6006 2.00000 117 -7.5578 2.00000 118 -7.5438 2.00000 119 -7.4910 2.00000 120 -7.4794 2.00000 121 -7.4501 2.00000 122 -7.3404 2.00000 123 -7.3349 2.00000 124 -7.2626 2.00000 125 -7.2240 2.00000 126 -7.1303 2.00000 127 -7.0536 2.00000 128 -7.0434 2.00000 129 -6.8967 2.00000 130 -6.8932 2.00000 131 -6.8487 2.00000 132 -6.8074 2.00000 133 -6.7323 2.00000 134 -6.7304 2.00000 135 -6.7028 2.00000 136 -6.6720 2.00000 137 -6.5532 2.00000 138 -6.5280 2.00000 139 -6.5100 2.00000 140 -6.4653 2.00000 141 -6.4512 2.00000 142 -6.3388 2.00000 143 -6.3322 2.00000 144 -6.3004 2.00000 145 -6.1213 2.00000 146 -6.1114 2.00000 147 -5.9238 2.00000 148 -5.8864 2.00000 149 -5.5403 2.00000 150 -5.4719 2.00000 151 -5.3377 2.00000 152 -5.3189 2.00000 153 -5.1585 2.00000 154 -5.0853 2.00000 155 -5.0383 2.00000 156 -5.0055 2.00000 157 -4.9893 2.00000 158 -4.8418 2.00000 159 -4.7404 2.00000 160 -4.7036 2.00000 161 -4.6966 2.00000 162 -4.6518 2.00000 163 -4.6324 2.00000 164 -4.5412 2.00000 165 -4.4951 2.00000 166 -4.4603 2.00000 167 -4.4253 2.00000 168 -4.3983 2.00000 169 -3.9391 2.00000 170 -3.9329 2.00000 171 -3.8881 2.00000 172 -3.7827 2.00000 173 -3.7610 2.00000 174 -3.7409 2.00000 175 -3.6439 2.00000 176 -3.6240 2.00000 177 -3.5600 2.00000 178 -3.4964 2.00000 179 -3.4909 2.00000 180 -3.4814 2.00000 181 -3.4784 2.00000 182 -3.4018 2.00000 183 -3.3811 2.00000 184 -3.3753 2.00000 185 -3.3466 2.00000 186 -3.3388 2.00000 187 -3.3045 2.00000 188 -3.2920 2.00000 189 -3.2916 2.00000 190 -3.2435 2.00000 191 -3.2318 2.00000 192 -3.2147 2.00000 193 -3.1748 2.00000 194 -3.1212 2.00000 195 -3.1100 2.00000 196 -3.0666 2.00000 197 -3.0423 2.00000 198 -3.0346 2.00000 199 -2.9780 2.00000 200 -2.9497 2.00000 201 -2.9052 2.00000 202 -2.8275 2.00000 203 -2.8192 2.00000 204 -2.8074 2.00000 205 -2.7901 2.00000 206 -2.7838 2.00000 207 -2.7182 2.00000 208 -2.7029 2.00000 209 -2.5713 2.00000 210 -2.5553 2.00000 211 -2.4660 2.00000 212 -2.4265 2.00000 213 -2.4213 2.00000 214 -2.3920 2.00000 215 -2.3712 2.00000 216 -2.3502 2.00000 217 -2.3203 2.00000 218 -2.1875 2.00000 219 -2.1834 2.00000 220 -2.1590 2.00000 221 -2.1229 2.00000 222 -2.0995 2.00000 223 -2.0587 2.00000 224 -1.9816 2.00000 225 -1.9635 2.00000 226 -1.9624 2.00000 227 -1.9591 2.00000 228 -1.9494 2.00000 229 -1.6966 2.00000 230 -1.6888 2.00000 231 -1.6819 2.00000 232 -1.6797 2.00000 233 -1.6730 2.00000 234 -1.6439 2.00000 235 -1.5880 2.00000 236 -1.5781 2.00000 237 -1.4959 2.00000 238 -1.4521 2.00000 239 -1.4477 2.00000 240 -1.3696 2.00000 241 -1.3552 2.00000 242 -1.3363 2.00000 243 -1.3247 2.00000 244 -1.3126 2.00000 245 -1.3091 2.00000 246 -1.2753 2.00000 247 -1.2413 2.00000 248 -1.2309 2.00000 249 -1.2281 2.00000 250 -1.1826 2.00000 251 -1.1654 2.00000 252 -1.1437 2.00000 253 -1.1394 2.00000 254 -1.1185 2.00000 255 -1.1103 2.00000 256 -1.0923 2.00000 257 -1.0873 2.00000 258 -1.0860 2.00000 259 -1.0776 2.00000 260 -1.0483 2.00000 261 -1.0382 2.00000 262 -1.0271 2.00000 263 -1.0140 2.00000 264 -1.0073 2.00000 265 -0.9930 2.00000 266 -0.9889 2.00000 267 -0.9474 2.00000 268 -0.9303 2.00000 269 -0.9274 2.00000 270 -0.8974 2.00000 271 -0.8871 2.00000 272 -0.8447 2.00000 273 -0.8407 2.00000 274 -0.8331 2.00000 275 -0.7696 2.00000 276 -0.7333 2.00000 277 -0.7312 2.00000 278 -0.7214 2.00000 279 -0.5341 2.00000 280 -0.5124 2.00000 281 4.9938 0.00000 282 5.2020 0.00000 283 5.9537 0.00000 284 5.9849 0.00000 285 6.0693 0.00000 286 6.2018 0.00000 287 6.3546 0.00000 288 6.5364 0.00000 289 6.5396 0.00000 290 6.5952 0.00000 291 6.7895 0.00000 292 6.8051 0.00000 293 6.8319 0.00000 294 6.9406 0.00000 295 7.0671 0.00000 296 7.0877 0.00000 297 7.1457 0.00000 298 7.1511 0.00000 299 7.1798 0.00000 300 7.3243 0.00000 301 7.3735 0.00000 302 7.4147 0.00000 303 7.4807 0.00000 304 7.5263 0.00000 305 7.5706 0.00000 306 7.5754 0.00000 307 7.6310 0.00000 308 7.6622 0.00000 309 7.7178 0.00000 310 7.7911 0.00000 311 7.8077 0.00000 312 7.8198 0.00000 313 7.8306 0.00000 314 7.8566 0.00000 315 7.8763 0.00000 316 7.9230 0.00000 317 7.9846 0.00000 318 8.0303 0.00000 319 8.0344 0.00000 320 8.0638 0.00000 321 8.1242 0.00000 322 8.1342 0.00000 323 8.1892 0.00000 324 8.1910 0.00000 325 8.2636 0.00000 326 8.2712 0.00000 327 8.3052 0.00000 328 8.3372 0.00000 329 8.3587 0.00000 330 8.3643 0.00000 331 8.3722 0.00000 332 8.4775 0.00000 333 8.5214 0.00000 334 8.5401 0.00000 335 8.5473 0.00000 336 8.5825 0.00000 337 8.5882 0.00000 338 8.6457 0.00000 339 8.6466 0.00000 340 8.6618 0.00000 341 8.6783 0.00000 342 8.7225 0.00000 343 8.7268 0.00000 344 8.7406 0.00000 345 8.8343 0.00000 346 8.8372 0.00000 347 8.8641 0.00000 348 8.8644 0.00000 349 8.9026 0.00000 350 8.9267 0.00000 351 8.9763 0.00000 352 8.9883 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2703 2.00000 2 -28.2703 2.00000 3 -27.9242 2.00000 4 -27.9242 2.00000 5 -27.8306 2.00000 6 -27.8306 2.00000 7 -27.8246 2.00000 8 -27.8246 2.00000 9 -23.5788 2.00000 10 -23.5715 2.00000 11 -23.5156 2.00000 12 -23.5112 2.00000 13 -23.2865 2.00000 14 -23.2799 2.00000 15 -23.2244 2.00000 16 -23.2208 2.00000 17 -20.1010 2.00000 18 -20.0700 2.00000 19 -20.0448 2.00000 20 -19.9952 2.00000 21 -19.9483 2.00000 22 -19.9346 2.00000 23 -19.9304 2.00000 24 -19.9282 2.00000 25 -19.8453 2.00000 26 -19.8402 2.00000 27 -19.8350 2.00000 28 -19.8336 2.00000 29 -19.7437 2.00000 30 -19.7436 2.00000 31 -19.7147 2.00000 32 -19.7145 2.00000 33 -19.6918 2.00000 34 -19.6904 2.00000 35 -19.6857 2.00000 36 -19.6621 2.00000 37 -19.4322 2.00000 38 -19.4069 2.00000 39 -19.3901 2.00000 40 -19.3863 2.00000 41 -19.3441 2.00000 42 -19.3357 2.00000 43 -19.3303 2.00000 44 -19.3290 2.00000 45 -19.3076 2.00000 46 -19.2971 2.00000 47 -19.2574 2.00000 48 -19.2325 2.00000 49 -19.2140 2.00000 50 -19.1849 2.00000 51 -19.1286 2.00000 52 -19.1174 2.00000 53 -19.1124 2.00000 54 -19.0944 2.00000 55 -19.0519 2.00000 56 -19.0498 2.00000 57 -19.0426 2.00000 58 -19.0260 2.00000 59 -18.9939 2.00000 60 -18.9717 2.00000 61 -18.9359 2.00000 62 -18.9104 2.00000 63 -13.5510 2.00000 64 -13.5509 2.00000 65 -13.0073 2.00000 66 -13.0070 2.00000 67 -12.9443 2.00000 68 -12.9440 2.00000 69 -12.8711 2.00000 70 -12.8709 2.00000 71 -11.7720 2.00000 72 -11.7717 2.00000 73 -11.7690 2.00000 74 -11.7684 2.00000 75 -11.7459 2.00000 76 -11.7457 2.00000 77 -11.4551 2.00000 78 -11.4551 2.00000 79 -11.4274 2.00000 80 -11.4270 2.00000 81 -11.4168 2.00000 82 -11.4166 2.00000 83 -11.4010 2.00000 84 -11.4008 2.00000 85 -11.3710 2.00000 86 -11.3709 2.00000 87 -11.3424 2.00000 88 -11.3424 2.00000 89 -11.3158 2.00000 90 -11.3155 2.00000 91 -11.3140 2.00000 92 -11.3139 2.00000 93 -11.3019 2.00000 94 -11.3018 2.00000 95 -9.5761 2.00000 96 -9.3916 2.00000 97 -9.3698 2.00000 98 -9.3134 2.00000 99 -9.2023 2.00000 100 -9.1295 2.00000 101 -9.1014 2.00000 102 -8.9360 2.00000 103 -8.0873 2.00000 104 -8.0712 2.00000 105 -8.0005 2.00000 106 -7.8958 2.00000 107 -7.8817 2.00000 108 -7.8224 2.00000 109 -7.7948 2.00000 110 -7.7688 2.00000 111 -7.7593 2.00000 112 -7.7352 2.00000 113 -7.6777 2.00000 114 -7.6274 2.00000 115 -7.6134 2.00000 116 -7.5870 2.00000 117 -7.5686 2.00000 118 -7.5465 2.00000 119 -7.4970 2.00000 120 -7.4753 2.00000 121 -7.4392 2.00000 122 -7.3460 2.00000 123 -7.3417 2.00000 124 -7.2649 2.00000 125 -7.2327 2.00000 126 -7.1230 2.00000 127 -7.0565 2.00000 128 -7.0393 2.00000 129 -6.9127 2.00000 130 -6.8794 2.00000 131 -6.8469 2.00000 132 -6.8135 2.00000 133 -6.7363 2.00000 134 -6.7155 2.00000 135 -6.7028 2.00000 136 -6.7012 2.00000 137 -6.5411 2.00000 138 -6.5154 2.00000 139 -6.4902 2.00000 140 -6.4853 2.00000 141 -6.4483 2.00000 142 -6.3389 2.00000 143 -6.3215 2.00000 144 -6.3178 2.00000 145 -6.1225 2.00000 146 -6.1090 2.00000 147 -5.9146 2.00000 148 -5.8964 2.00000 149 -5.5167 2.00000 150 -5.4825 2.00000 151 -5.3434 2.00000 152 -5.3353 2.00000 153 -5.1240 2.00000 154 -5.1202 2.00000 155 -5.0489 2.00000 156 -5.0077 2.00000 157 -4.9177 2.00000 158 -4.9042 2.00000 159 -4.7125 2.00000 160 -4.7016 2.00000 161 -4.6897 2.00000 162 -4.6677 2.00000 163 -4.5971 2.00000 164 -4.5899 2.00000 165 -4.4950 2.00000 166 -4.4654 2.00000 167 -4.4295 2.00000 168 -4.3944 2.00000 169 -3.9433 2.00000 170 -3.9416 2.00000 171 -3.8759 2.00000 172 -3.7659 2.00000 173 -3.7610 2.00000 174 -3.7492 2.00000 175 -3.6505 2.00000 176 -3.6131 2.00000 177 -3.5466 2.00000 178 -3.5087 2.00000 179 -3.4968 2.00000 180 -3.4913 2.00000 181 -3.4842 2.00000 182 -3.3925 2.00000 183 -3.3812 2.00000 184 -3.3805 2.00000 185 -3.3526 2.00000 186 -3.3242 2.00000 187 -3.3215 2.00000 188 -3.2887 2.00000 189 -3.2666 2.00000 190 -3.2444 2.00000 191 -3.2297 2.00000 192 -3.2082 2.00000 193 -3.1842 2.00000 194 -3.1003 2.00000 195 -3.0985 2.00000 196 -3.0904 2.00000 197 -3.0295 2.00000 198 -3.0210 2.00000 199 -2.9585 2.00000 200 -2.9533 2.00000 201 -2.9011 2.00000 202 -2.8921 2.00000 203 -2.8260 2.00000 204 -2.8082 2.00000 205 -2.7883 2.00000 206 -2.7627 2.00000 207 -2.7238 2.00000 208 -2.7133 2.00000 209 -2.5651 2.00000 210 -2.5367 2.00000 211 -2.4602 2.00000 212 -2.4375 2.00000 213 -2.4037 2.00000 214 -2.3978 2.00000 215 -2.3782 2.00000 216 -2.3428 2.00000 217 -2.3251 2.00000 218 -2.2108 2.00000 219 -2.1940 2.00000 220 -2.1363 2.00000 221 -2.1154 2.00000 222 -2.1017 2.00000 223 -2.0654 2.00000 224 -1.9806 2.00000 225 -1.9775 2.00000 226 -1.9705 2.00000 227 -1.9652 2.00000 228 -1.9415 2.00000 229 -1.7032 2.00000 230 -1.6840 2.00000 231 -1.6796 2.00000 232 -1.6767 2.00000 233 -1.6600 2.00000 234 -1.6419 2.00000 235 -1.5942 2.00000 236 -1.5659 2.00000 237 -1.5058 2.00000 238 -1.4492 2.00000 239 -1.4481 2.00000 240 -1.3740 2.00000 241 -1.3569 2.00000 242 -1.3349 2.00000 243 -1.3228 2.00000 244 -1.3143 2.00000 245 -1.3036 2.00000 246 -1.2770 2.00000 247 -1.2697 2.00000 248 -1.2304 2.00000 249 -1.1984 2.00000 250 -1.1793 2.00000 251 -1.1735 2.00000 252 -1.1614 2.00000 253 -1.1467 2.00000 254 -1.1385 2.00000 255 -1.1278 2.00000 256 -1.0894 2.00000 257 -1.0849 2.00000 258 -1.0596 2.00000 259 -1.0477 2.00000 260 -1.0450 2.00000 261 -1.0185 2.00000 262 -1.0067 2.00000 263 -0.9983 2.00000 264 -0.9972 2.00000 265 -0.9932 2.00000 266 -0.9824 2.00000 267 -0.9807 2.00000 268 -0.9552 2.00000 269 -0.9131 2.00000 270 -0.9045 2.00000 271 -0.8796 2.00000 272 -0.8752 2.00000 273 -0.8358 2.00000 274 -0.8354 2.00000 275 -0.7979 2.00000 276 -0.7403 2.00000 277 -0.7264 2.00000 278 -0.6829 2.00000 279 -0.5353 2.00000 280 -0.5265 2.00000 281 5.1690 0.00000 282 5.4589 0.00000 283 5.5246 0.00000 284 5.6047 0.00000 285 6.1328 0.00000 286 6.1867 0.00000 287 6.3707 0.00000 288 6.5214 0.00000 289 6.5383 0.00000 290 6.6470 0.00000 291 6.8322 0.00000 292 6.8508 0.00000 293 6.9688 0.00000 294 7.0862 0.00000 295 7.1031 0.00000 296 7.1133 0.00000 297 7.1479 0.00000 298 7.2417 0.00000 299 7.2734 0.00000 300 7.2930 0.00000 301 7.3817 0.00000 302 7.4064 0.00000 303 7.4183 0.00000 304 7.5609 0.00000 305 7.5767 0.00000 306 7.5833 0.00000 307 7.6577 0.00000 308 7.6584 0.00000 309 7.6701 0.00000 310 7.7050 0.00000 311 7.7690 0.00000 312 7.8204 0.00000 313 7.8255 0.00000 314 7.8549 0.00000 315 7.9025 0.00000 316 7.9400 0.00000 317 7.9548 0.00000 318 7.9645 0.00000 319 8.0230 0.00000 320 8.0530 0.00000 321 8.0971 0.00000 322 8.1582 0.00000 323 8.1935 0.00000 324 8.1946 0.00000 325 8.2252 0.00000 326 8.2647 0.00000 327 8.2779 0.00000 328 8.2955 0.00000 329 8.3461 0.00000 330 8.3646 0.00000 331 8.3980 0.00000 332 8.4041 0.00000 333 8.4182 0.00000 334 8.4997 0.00000 335 8.5293 0.00000 336 8.5648 0.00000 337 8.5940 0.00000 338 8.6107 0.00000 339 8.6264 0.00000 340 8.6782 0.00000 341 8.6942 0.00000 342 8.7417 0.00000 343 8.7874 0.00000 344 8.8212 0.00000 345 8.8375 0.00000 346 8.8589 0.00000 347 8.9003 0.00000 348 8.9140 0.00000 349 8.9378 0.00000 350 8.9690 0.00000 351 8.9782 0.00000 352 9.0117 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2703 2.00000 2 -28.2703 2.00000 3 -27.9242 2.00000 4 -27.9242 2.00000 5 -27.8306 2.00000 6 -27.8306 2.00000 7 -27.8246 2.00000 8 -27.8245 2.00000 9 -23.5780 2.00000 10 -23.5722 2.00000 11 -23.5164 2.00000 12 -23.5104 2.00000 13 -23.2869 2.00000 14 -23.2795 2.00000 15 -23.2240 2.00000 16 -23.2212 2.00000 17 -20.1011 2.00000 18 -20.0702 2.00000 19 -20.0447 2.00000 20 -19.9936 2.00000 21 -19.9441 2.00000 22 -19.9360 2.00000 23 -19.9349 2.00000 24 -19.9288 2.00000 25 -19.8419 2.00000 26 -19.8400 2.00000 27 -19.8362 2.00000 28 -19.8350 2.00000 29 -19.7452 2.00000 30 -19.7425 2.00000 31 -19.7166 2.00000 32 -19.7122 2.00000 33 -19.6931 2.00000 34 -19.6885 2.00000 35 -19.6874 2.00000 36 -19.6611 2.00000 37 -19.4302 2.00000 38 -19.4072 2.00000 39 -19.3919 2.00000 40 -19.3867 2.00000 41 -19.3488 2.00000 42 -19.3335 2.00000 43 -19.3291 2.00000 44 -19.3281 2.00000 45 -19.3075 2.00000 46 -19.2962 2.00000 47 -19.2631 2.00000 48 -19.2249 2.00000 49 -19.2112 2.00000 50 -19.1884 2.00000 51 -19.1295 2.00000 52 -19.1177 2.00000 53 -19.1128 2.00000 54 -19.0940 2.00000 55 -19.0530 2.00000 56 -19.0486 2.00000 57 -19.0432 2.00000 58 -19.0253 2.00000 59 -18.9940 2.00000 60 -18.9715 2.00000 61 -18.9358 2.00000 62 -18.9107 2.00000 63 -13.5514 2.00000 64 -13.5505 2.00000 65 -13.0094 2.00000 66 -13.0047 2.00000 67 -12.9451 2.00000 68 -12.9430 2.00000 69 -12.8735 2.00000 70 -12.8685 2.00000 71 -11.7719 2.00000 72 -11.7717 2.00000 73 -11.7701 2.00000 74 -11.7674 2.00000 75 -11.7459 2.00000 76 -11.7456 2.00000 77 -11.4567 2.00000 78 -11.4533 2.00000 79 -11.4276 2.00000 80 -11.4243 2.00000 81 -11.4202 2.00000 82 -11.4173 2.00000 83 -11.4032 2.00000 84 -11.3971 2.00000 85 -11.3726 2.00000 86 -11.3701 2.00000 87 -11.3449 2.00000 88 -11.3400 2.00000 89 -11.3169 2.00000 90 -11.3152 2.00000 91 -11.3142 2.00000 92 -11.3128 2.00000 93 -11.3030 2.00000 94 -11.3008 2.00000 95 -9.5758 2.00000 96 -9.3909 2.00000 97 -9.3692 2.00000 98 -9.3054 2.00000 99 -9.2067 2.00000 100 -9.1329 2.00000 101 -9.1077 2.00000 102 -8.9313 2.00000 103 -8.0883 2.00000 104 -8.0700 2.00000 105 -8.0033 2.00000 106 -7.9037 2.00000 107 -7.8693 2.00000 108 -7.8098 2.00000 109 -7.8005 2.00000 110 -7.7976 2.00000 111 -7.7562 2.00000 112 -7.6998 2.00000 113 -7.6813 2.00000 114 -7.6569 2.00000 115 -7.6194 2.00000 116 -7.5912 2.00000 117 -7.5412 2.00000 118 -7.5261 2.00000 119 -7.5012 2.00000 120 -7.4761 2.00000 121 -7.4411 2.00000 122 -7.3673 2.00000 123 -7.3380 2.00000 124 -7.2793 2.00000 125 -7.2215 2.00000 126 -7.1156 2.00000 127 -7.0552 2.00000 128 -7.0281 2.00000 129 -6.9121 2.00000 130 -6.9019 2.00000 131 -6.8409 2.00000 132 -6.7797 2.00000 133 -6.7710 2.00000 134 -6.7635 2.00000 135 -6.7014 2.00000 136 -6.6662 2.00000 137 -6.5202 2.00000 138 -6.5115 2.00000 139 -6.4949 2.00000 140 -6.4883 2.00000 141 -6.4471 2.00000 142 -6.3425 2.00000 143 -6.3381 2.00000 144 -6.3011 2.00000 145 -6.1353 2.00000 146 -6.0930 2.00000 147 -5.9081 2.00000 148 -5.9080 2.00000 149 -5.5344 2.00000 150 -5.4259 2.00000 151 -5.3785 2.00000 152 -5.3323 2.00000 153 -5.1420 2.00000 154 -5.1085 2.00000 155 -5.0507 2.00000 156 -5.0015 2.00000 157 -4.9790 2.00000 158 -4.8386 2.00000 159 -4.7102 2.00000 160 -4.6967 2.00000 161 -4.6889 2.00000 162 -4.6747 2.00000 163 -4.6319 2.00000 164 -4.5731 2.00000 165 -4.4882 2.00000 166 -4.4731 2.00000 167 -4.4260 2.00000 168 -4.3998 2.00000 169 -3.9441 2.00000 170 -3.9340 2.00000 171 -3.8916 2.00000 172 -3.7855 2.00000 173 -3.7547 2.00000 174 -3.7218 2.00000 175 -3.6367 2.00000 176 -3.6002 2.00000 177 -3.5333 2.00000 178 -3.5289 2.00000 179 -3.5114 2.00000 180 -3.5005 2.00000 181 -3.4603 2.00000 182 -3.4264 2.00000 183 -3.3931 2.00000 184 -3.3610 2.00000 185 -3.3196 2.00000 186 -3.3191 2.00000 187 -3.3168 2.00000 188 -3.2829 2.00000 189 -3.2701 2.00000 190 -3.2462 2.00000 191 -3.2429 2.00000 192 -3.2031 2.00000 193 -3.1851 2.00000 194 -3.1198 2.00000 195 -3.1163 2.00000 196 -3.0968 2.00000 197 -3.0280 2.00000 198 -2.9989 2.00000 199 -2.9728 2.00000 200 -2.9396 2.00000 201 -2.8898 2.00000 202 -2.8859 2.00000 203 -2.8393 2.00000 204 -2.8133 2.00000 205 -2.7870 2.00000 206 -2.7427 2.00000 207 -2.7202 2.00000 208 -2.7075 2.00000 209 -2.6001 2.00000 210 -2.5188 2.00000 211 -2.4590 2.00000 212 -2.4354 2.00000 213 -2.4159 2.00000 214 -2.3876 2.00000 215 -2.3630 2.00000 216 -2.3566 2.00000 217 -2.3261 2.00000 218 -2.2018 2.00000 219 -2.1837 2.00000 220 -2.1470 2.00000 221 -2.1233 2.00000 222 -2.1136 2.00000 223 -2.0676 2.00000 224 -2.0041 2.00000 225 -1.9695 2.00000 226 -1.9626 2.00000 227 -1.9578 2.00000 228 -1.9560 2.00000 229 -1.7009 2.00000 230 -1.6886 2.00000 231 -1.6769 2.00000 232 -1.6728 2.00000 233 -1.6478 2.00000 234 -1.6418 2.00000 235 -1.5855 2.00000 236 -1.5669 2.00000 237 -1.4931 2.00000 238 -1.4534 2.00000 239 -1.4457 2.00000 240 -1.4065 2.00000 241 -1.3576 2.00000 242 -1.3424 2.00000 243 -1.3367 2.00000 244 -1.3312 2.00000 245 -1.3091 2.00000 246 -1.3001 2.00000 247 -1.2364 2.00000 248 -1.2326 2.00000 249 -1.1862 2.00000 250 -1.1772 2.00000 251 -1.1675 2.00000 252 -1.1587 2.00000 253 -1.1294 2.00000 254 -1.1124 2.00000 255 -1.1003 2.00000 256 -1.0823 2.00000 257 -1.0809 2.00000 258 -1.0766 2.00000 259 -1.0711 2.00000 260 -1.0511 2.00000 261 -1.0346 2.00000 262 -1.0245 2.00000 263 -1.0117 2.00000 264 -0.9960 2.00000 265 -0.9893 2.00000 266 -0.9718 2.00000 267 -0.9547 2.00000 268 -0.9375 2.00000 269 -0.9155 2.00000 270 -0.9066 2.00000 271 -0.8845 2.00000 272 -0.8780 2.00000 273 -0.8369 2.00000 274 -0.8347 2.00000 275 -0.8129 2.00000 276 -0.7498 2.00000 277 -0.7201 2.00000 278 -0.6877 2.00000 279 -0.5269 2.00000 280 -0.5255 2.00000 281 5.2618 0.00000 282 5.4675 0.00000 283 5.6855 0.00000 284 5.7216 0.00000 285 5.7998 0.00000 286 5.9260 0.00000 287 6.1351 0.00000 288 6.4225 0.00000 289 6.7430 0.00000 290 6.7662 0.00000 291 6.8935 0.00000 292 7.0053 0.00000 293 7.0244 0.00000 294 7.0998 0.00000 295 7.1142 0.00000 296 7.1374 0.00000 297 7.1686 0.00000 298 7.2095 0.00000 299 7.2534 0.00000 300 7.3475 0.00000 301 7.3848 0.00000 302 7.4766 0.00000 303 7.5276 0.00000 304 7.5306 0.00000 305 7.5489 0.00000 306 7.6084 0.00000 307 7.6432 0.00000 308 7.6631 0.00000 309 7.6727 0.00000 310 7.7744 0.00000 311 7.7812 0.00000 312 7.7931 0.00000 313 7.7984 0.00000 314 7.8764 0.00000 315 7.8824 0.00000 316 7.9132 0.00000 317 7.9648 0.00000 318 7.9987 0.00000 319 8.0029 0.00000 320 8.0249 0.00000 321 8.0587 0.00000 322 8.0977 0.00000 323 8.1230 0.00000 324 8.1637 0.00000 325 8.2059 0.00000 326 8.2178 0.00000 327 8.2345 0.00000 328 8.3011 0.00000 329 8.3376 0.00000 330 8.3724 0.00000 331 8.3923 0.00000 332 8.4282 0.00000 333 8.4591 0.00000 334 8.5105 0.00000 335 8.5325 0.00000 336 8.5433 0.00000 337 8.5869 0.00000 338 8.5979 0.00000 339 8.6381 0.00000 340 8.6471 0.00000 341 8.6875 0.00000 342 8.6935 0.00000 343 8.7168 0.00000 344 8.8167 0.00000 345 8.8202 0.00000 346 8.9054 0.00000 347 8.9253 0.00000 348 8.9337 0.00000 349 8.9881 0.00000 350 8.9923 0.00000 351 9.0271 0.00000 352 9.0360 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.117 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.553 -0.000 -0.000 -0.000 -0.001 -0.000 -16.804 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.802 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.023 0.000 0.011 0.023 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.065 0.011 0.000 -0.057 0.001 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.195 0.000 0.000 -1.193 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.011 0.065 0.000 3.044 -0.040 0.000 -1.072 0.041 0.000 0.000 0.028 -0.013 -0.005 -0.023 0.011 0.000 -0.040 3.201 0.000 0.041 -1.210 0.000 0.000 -0.016 -0.010 -0.009 0.000 0.000 -1.193 0.000 0.000 1.203 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.011 -0.057 0.000 -1.072 0.041 0.000 1.109 -0.042 0.000 0.000 -0.023 0.013 0.004 0.023 0.001 0.000 0.041 -1.210 0.000 -0.042 1.230 0.000 0.000 0.013 0.009 0.009 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.016 0.000 -0.023 0.013 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.009 0.000 0.004 0.009 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2906888 Edisp (eV): -12.29495 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.50179 1126.50179 1126.50179 Ewald -5151.72875 -8223.59126 -7111.45550 0.00001 -0.00013 387.68068 Hartree 6050.67601 3991.63992 4423.77072 0.00001 0.00000 274.03392 E(xc) -2508.48321 -2513.33928 -2509.43601 0.00003 0.00000 1.11205 Local -9153.07438 -4245.95883 -5564.40474 0.00024 0.00002 -646.01145 n-local -683.61791 -693.32731 -682.62239 0.00286 -0.00281 -2.40206 augment 156.86041 170.86185 155.36216 -0.00058 -0.00001 -0.26237 Kinetic 10176.83466 10402.39724 10175.69460 0.06557 -0.00045 -14.34692 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99690 -14.99459 -13.73647 0.00000 -0.00000 0.45735 ------------------------------------------------------------------------------------- Total -0.02828 0.18953 -0.32585 0.00000 0.00000 0.26120 in kB -0.02956 0.19811 -0.34060 0.00000 0.00000 0.27302 external pressure = -0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.83 direct lattice vectors reciprocal lattice vectors 19.923490666 0.000000000 -0.246827348 0.050252878 -0.062337759 0.004913318 9.961745333 8.020820874 -0.123413674 0.000000000 0.124675518 0.000000000 -0.938964778 0.000000000 9.603629128 0.001291573 0.000000000 0.104253582 length of vectors 19.925019550 12.790041771 9.649422122 0.080221497 0.124675518 0.104261583 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.112E-05 0.547E+02 0.125E+03 -.101E-04 -.551E+02 0.508E+00 0.000E+00 0.318E+00 0.163E-02 0.765E-07 -.167E-03 0.125E+03 -.112E-05 -.547E+02 -.125E+03 0.101E-04 0.551E+02 -.508E+00 0.000E+00 -.318E+00 -.163E-02 -.765E-07 0.167E-03 -.142E+03 -.305E-05 0.644E+02 0.142E+03 0.194E-04 -.645E+02 0.522E+00 0.169E-20 0.135E+00 0.674E-03 -.594E-07 0.381E-03 0.142E+03 0.305E-05 -.644E+02 -.142E+03 -.194E-04 0.645E+02 -.522E+00 -.169E-20 -.135E+00 -.674E-03 0.594E-07 -.381E-03 -.339E+02 -.729E+02 -.648E+02 0.334E+02 0.724E+02 0.653E+02 0.505E+00 0.514E+00 -.369E+00 0.195E-02 -.163E-03 -.139E-03 0.339E+02 -.729E+02 0.648E+02 -.334E+02 0.724E+02 -.653E+02 -.505E+00 0.514E+00 0.369E+00 -.195E-02 -.163E-03 0.139E-03 0.339E+02 0.729E+02 0.648E+02 -.334E+02 -.724E+02 -.653E+02 -.505E+00 -.514E+00 0.369E+00 -.195E-02 0.163E-03 0.139E-03 -.339E+02 0.729E+02 -.648E+02 0.334E+02 -.724E+02 0.653E+02 0.505E+00 -.514E+00 -.369E+00 0.195E-02 0.163E-03 -.139E-03 -.785E-12 0.198E-15 -.226E-11 0.370E-12 0.127E-14 0.330E-12 0.775E-24 0.000E+00 0.827E-24 -.666E-12 -.154E-11 0.474E-12 0.179E-13 0.573E-14 0.240E-13 0.576E-13 -.199E-14 -.416E-13 0.840E-25 0.000E+00 0.000E+00 0.241E-11 0.261E-11 0.105E-11 -.331E-13 -.155E-13 0.306E-14 -.749E-14 0.388E-12 -.106E-12 0.185E-23 0.000E+00 -.517E-25 -.180E-11 -.159E-11 -.527E-12 0.958E-12 0.314E-11 0.228E-11 -.280E-13 -.435E-12 -.103E-12 -.646E-24 0.000E+00 0.207E-24 0.601E-12 0.160E-11 -.665E-13 -.332E+00 0.172E+00 0.982E+00 0.342E+00 -.462E-02 -.129E+01 -.554E-02 -.141E+00 0.294E+00 0.266E-03 -.264E-03 0.360E-03 0.332E+00 0.172E+00 -.982E+00 -.342E+00 -.462E-02 0.129E+01 0.554E-02 -.141E+00 -.294E+00 -.266E-03 -.264E-03 -.360E-03 0.332E+00 -.172E+00 -.982E+00 -.342E+00 0.462E-02 0.129E+01 0.554E-02 0.141E+00 -.294E+00 -.266E-03 0.264E-03 -.360E-03 -.332E+00 -.172E+00 0.982E+00 0.342E+00 0.462E-02 -.129E+01 -.554E-02 0.141E+00 0.294E+00 0.266E-03 0.264E-03 0.360E-03 -.528E+02 0.590E+01 -.762E+01 0.519E+02 -.782E+01 0.804E+01 0.948E+00 0.193E+01 -.452E+00 0.235E-02 -.776E-03 0.429E-04 0.528E+02 0.590E+01 0.762E+01 -.519E+02 -.782E+01 -.804E+01 -.948E+00 0.193E+01 0.452E+00 -.235E-02 -.776E-03 -.429E-04 0.528E+02 -.590E+01 0.762E+01 -.519E+02 0.782E+01 -.804E+01 -.948E+00 -.193E+01 0.452E+00 -.235E-02 0.776E-03 -.429E-04 -.528E+02 -.590E+01 -.762E+01 0.519E+02 0.782E+01 0.804E+01 0.948E+00 -.193E+01 -.452E+00 0.235E-02 0.776E-03 0.429E-04 0.542E+02 -.675E+01 0.119E+02 -.567E+02 0.836E+01 -.119E+02 0.254E+01 -.161E+01 -.160E-01 -.167E-02 -.221E-02 -.133E-02 -.542E+02 -.675E+01 -.119E+02 0.567E+02 0.836E+01 0.119E+02 -.254E+01 -.161E+01 0.160E-01 0.167E-02 -.221E-02 0.133E-02 -.542E+02 0.675E+01 -.119E+02 0.567E+02 -.836E+01 0.119E+02 -.254E+01 0.161E+01 0.160E-01 0.167E-02 0.221E-02 0.133E-02 0.542E+02 0.675E+01 0.119E+02 -.567E+02 -.836E+01 -.119E+02 0.254E+01 0.161E+01 -.160E-01 -.167E-02 0.221E-02 -.133E-02 0.775E+01 -.520E-06 -.543E+02 -.811E+01 0.107E-04 0.546E+02 0.357E+00 0.000E+00 -.231E+00 -.187E-02 -.687E-07 0.322E-02 -.775E+01 0.520E-06 0.543E+02 0.811E+01 -.107E-04 -.546E+02 -.357E+00 0.000E+00 0.231E+00 0.187E-02 0.688E-07 -.322E-02 0.361E+02 -.783E-06 0.712E+02 -.366E+02 0.748E-05 -.717E+02 0.581E+00 0.000E+00 0.465E+00 0.439E-02 -.271E-07 0.519E-02 -.361E+02 0.783E-06 -.712E+02 0.366E+02 -.748E-05 0.717E+02 -.581E+00 0.000E+00 -.465E+00 -.439E-02 0.271E-07 -.519E-02 0.209E+02 -.819E+02 0.320E+02 -.211E+02 0.821E+02 -.325E+02 0.250E+00 -.138E+00 0.403E+00 -.170E-02 0.307E-03 -.818E-03 -.209E+02 -.819E+02 -.320E+02 0.211E+02 0.821E+02 0.325E+02 -.250E+00 -.138E+00 -.403E+00 0.170E-02 0.307E-03 0.818E-03 -.209E+02 0.819E+02 -.320E+02 0.211E+02 -.821E+02 0.325E+02 -.250E+00 0.138E+00 -.403E+00 0.170E-02 -.307E-03 0.818E-03 0.209E+02 0.819E+02 0.320E+02 -.211E+02 -.821E+02 -.325E+02 0.250E+00 0.138E+00 0.403E+00 -.170E-02 -.307E-03 -.818E-03 0.217E+02 -.230E+03 0.102E+03 -.315E+02 0.266E+03 -.122E+03 0.992E+01 -.353E+02 0.204E+02 0.893E-03 -.262E-02 0.473E-03 -.217E+02 -.230E+03 -.102E+03 0.315E+02 0.266E+03 0.122E+03 -.992E+01 -.353E+02 -.204E+02 -.893E-03 -.262E-02 -.473E-03 -.217E+02 0.230E+03 -.102E+03 0.315E+02 -.266E+03 0.122E+03 -.992E+01 0.353E+02 -.204E+02 -.893E-03 0.262E-02 -.473E-03 0.217E+02 0.230E+03 0.102E+03 -.315E+02 -.266E+03 -.122E+03 0.992E+01 0.353E+02 0.204E+02 0.893E-03 0.262E-02 0.473E-03 0.113E+02 0.235E+03 0.112E+03 -.197E+02 -.271E+03 -.134E+03 0.841E+01 0.360E+02 0.224E+02 0.140E-02 0.675E-03 0.165E-02 -.113E+02 0.235E+03 -.112E+03 0.197E+02 -.271E+03 0.134E+03 -.841E+01 0.360E+02 -.224E+02 -.140E-02 0.675E-03 -.165E-02 -.113E+02 -.235E+03 -.112E+03 0.197E+02 0.271E+03 0.134E+03 -.841E+01 -.360E+02 -.224E+02 -.140E-02 -.675E-03 -.165E-02 0.113E+02 -.235E+03 0.112E+03 -.197E+02 0.271E+03 -.134E+03 0.841E+01 -.360E+02 0.224E+02 0.140E-02 -.675E-03 0.165E-02 0.365E+02 0.170E+02 -.234E+03 -.508E+02 -.191E+02 0.275E+03 0.144E+02 0.203E+01 -.409E+02 0.115E-02 -.282E-03 -.148E-02 -.365E+02 0.170E+02 0.234E+03 0.508E+02 -.191E+02 -.275E+03 -.144E+02 0.203E+01 0.409E+02 -.115E-02 -.282E-03 0.148E-02 -.365E+02 -.170E+02 0.234E+03 0.508E+02 0.191E+02 -.275E+03 -.144E+02 -.203E+01 0.409E+02 -.115E-02 0.282E-03 0.148E-02 0.365E+02 -.170E+02 -.234E+03 -.508E+02 0.191E+02 0.275E+03 0.144E+02 -.203E+01 -.409E+02 0.115E-02 0.282E-03 -.148E-02 -.118E+02 -.203E+03 0.980E+02 0.332E+01 0.237E+03 -.114E+03 0.849E+01 -.340E+02 0.163E+02 0.239E-02 -.407E-02 0.142E-02 0.118E+02 -.203E+03 -.980E+02 -.332E+01 0.237E+03 0.114E+03 -.849E+01 -.340E+02 -.163E+02 -.239E-02 -.407E-02 -.142E-02 0.118E+02 0.203E+03 -.980E+02 -.332E+01 -.237E+03 0.114E+03 -.849E+01 0.340E+02 -.163E+02 -.239E-02 0.407E-02 -.142E-02 -.118E+02 0.203E+03 0.980E+02 0.332E+01 -.237E+03 -.114E+03 0.849E+01 0.340E+02 0.163E+02 0.239E-02 0.407E-02 0.142E-02 0.501E+01 0.194E+03 0.103E+03 -.154E+02 -.225E+03 -.119E+03 0.104E+02 0.319E+02 0.159E+02 0.522E-03 -.146E-03 -.479E-03 -.501E+01 0.194E+03 -.103E+03 0.154E+02 -.225E+03 0.119E+03 -.104E+02 0.319E+02 -.159E+02 -.522E-03 -.146E-03 0.479E-03 -.501E+01 -.194E+03 -.103E+03 0.154E+02 0.225E+03 0.119E+03 -.104E+02 -.319E+02 -.159E+02 -.522E-03 0.146E-03 0.479E-03 0.501E+01 -.194E+03 0.103E+03 -.154E+02 0.225E+03 -.119E+03 0.104E+02 -.319E+02 0.159E+02 0.522E-03 0.146E-03 -.479E-03 0.234E+02 -.173E+02 -.224E+03 -.360E+02 0.191E+02 0.263E+03 0.127E+02 -.185E+01 -.389E+02 -.119E-04 -.853E-03 0.331E-02 -.234E+02 -.173E+02 0.224E+03 0.360E+02 0.191E+02 -.263E+03 -.127E+02 -.185E+01 0.389E+02 0.118E-04 -.853E-03 -.331E-02 -.234E+02 0.173E+02 0.224E+03 0.360E+02 -.191E+02 -.263E+03 -.127E+02 0.185E+01 0.389E+02 0.119E-04 0.853E-03 -.331E-02 0.234E+02 0.173E+02 -.224E+03 -.360E+02 -.191E+02 0.263E+03 0.127E+02 0.185E+01 -.389E+02 -.118E-04 0.853E-03 0.331E-02 -.246E+03 -.467E+02 -.140E+02 0.286E+03 0.531E+02 0.181E+02 -.403E+02 -.635E+01 -.408E+01 -.144E-02 -.632E-04 -.734E-03 0.246E+03 -.467E+02 0.140E+02 -.286E+03 0.531E+02 -.181E+02 0.403E+02 -.635E+01 0.408E+01 0.144E-02 -.633E-04 0.734E-03 0.246E+03 0.467E+02 0.140E+02 -.286E+03 -.531E+02 -.181E+02 0.403E+02 0.635E+01 0.408E+01 0.144E-02 0.632E-04 0.734E-03 -.246E+03 0.467E+02 -.140E+02 0.286E+03 -.531E+02 0.181E+02 -.403E+02 0.635E+01 -.408E+01 -.144E-02 0.633E-04 -.734E-03 -.281E+03 0.170E+02 -.113E+01 0.328E+03 -.190E+02 0.212E+01 -.469E+02 0.194E+01 -.101E+01 0.246E-02 -.392E-03 0.580E-04 0.281E+03 0.170E+02 0.113E+01 -.328E+03 -.190E+02 -.212E+01 0.469E+02 0.194E+01 0.101E+01 -.246E-02 -.392E-03 -.580E-04 0.281E+03 -.170E+02 0.113E+01 -.328E+03 0.190E+02 -.212E+01 0.469E+02 -.194E+01 0.101E+01 -.246E-02 0.392E-03 -.580E-04 -.281E+03 -.170E+02 -.113E+01 0.328E+03 0.190E+02 0.212E+01 -.469E+02 -.194E+01 -.101E+01 0.246E-02 0.392E-03 0.580E-04 -.127E+02 0.368E-05 -.124E+03 -.238E+01 0.218E-05 0.919E+02 0.151E+02 0.000E+00 0.318E+02 -.113E-02 0.479E-07 0.104E-02 0.127E+02 -.368E-05 0.124E+03 0.238E+01 -.218E-05 -.919E+02 -.151E+02 0.000E+00 -.318E+02 0.113E-02 -.479E-07 -.104E-02 -.676E+00 0.288E-05 -.110E+03 -.365E+01 -.449E-06 0.771E+02 0.435E+01 0.000E+00 0.330E+02 0.194E-03 0.226E-07 0.221E-03 0.676E+00 -.288E-05 0.110E+03 0.365E+01 0.449E-06 -.771E+02 -.435E+01 0.000E+00 -.330E+02 -.194E-03 -.226E-07 -.221E-03 0.277E+02 0.530E+02 -.212E+01 -.321E+02 -.211E+02 -.807E+01 0.439E+01 -.319E+02 0.102E+02 -.208E-03 0.155E-03 0.108E-03 -.277E+02 0.530E+02 0.212E+01 0.321E+02 -.211E+02 0.807E+01 -.439E+01 -.319E+02 -.102E+02 0.208E-03 0.155E-03 -.108E-03 -.277E+02 -.530E+02 0.212E+01 0.321E+02 0.211E+02 0.807E+01 -.439E+01 0.319E+02 -.102E+02 0.208E-03 -.155E-03 -.108E-03 0.277E+02 -.530E+02 -.212E+01 -.321E+02 0.211E+02 -.807E+01 0.439E+01 0.319E+02 0.102E+02 -.208E-03 -.155E-03 0.108E-03 0.199E+02 -.107E+03 0.156E+03 -.550E+02 0.100E+03 -.174E+03 0.352E+02 0.676E+01 0.182E+02 0.105E-02 0.348E-03 0.237E-03 -.199E+02 -.107E+03 -.156E+03 0.550E+02 0.100E+03 0.174E+03 -.352E+02 0.676E+01 -.182E+02 -.105E-02 0.348E-03 -.237E-03 -.199E+02 0.107E+03 -.156E+03 0.550E+02 -.100E+03 0.174E+03 -.352E+02 -.676E+01 -.182E+02 -.105E-02 -.348E-03 -.237E-03 0.199E+02 0.107E+03 0.156E+03 -.550E+02 -.100E+03 -.174E+03 0.352E+02 -.676E+01 0.182E+02 0.105E-02 -.348E-03 0.237E-03 0.214E+02 0.977E+02 0.124E+03 -.581E+02 -.848E+02 -.129E+03 0.366E+02 -.129E+02 0.444E+01 0.115E-02 -.270E-04 -.265E-02 -.214E+02 0.977E+02 -.124E+03 0.581E+02 -.848E+02 0.129E+03 -.366E+02 -.129E+02 -.444E+01 -.115E-02 -.270E-04 0.265E-02 -.214E+02 -.977E+02 -.124E+03 0.581E+02 0.848E+02 0.129E+03 -.366E+02 0.129E+02 -.444E+01 -.115E-02 0.270E-04 0.265E-02 0.214E+02 -.977E+02 0.124E+03 -.581E+02 0.848E+02 -.129E+03 0.366E+02 0.129E+02 0.444E+01 0.115E-02 0.270E-04 -.265E-02 -.171E+02 0.337E+02 -.283E+02 0.387E+02 -.118E+02 0.414E+02 -.216E+02 -.220E+02 -.132E+02 0.223E-03 -.904E-03 0.604E-03 0.171E+02 0.337E+02 0.283E+02 -.387E+02 -.118E+02 -.414E+02 0.216E+02 -.220E+02 0.132E+02 -.223E-03 -.904E-03 -.604E-03 0.171E+02 -.337E+02 0.283E+02 -.387E+02 0.118E+02 -.414E+02 0.216E+02 0.220E+02 0.132E+02 -.223E-03 0.904E-03 -.604E-03 -.171E+02 -.337E+02 -.283E+02 0.387E+02 0.118E+02 0.414E+02 -.216E+02 0.220E+02 -.132E+02 0.223E-03 0.904E-03 0.604E-03 0.356E+02 0.326E-05 -.536E+02 -.640E+02 -.107E-05 0.308E+02 0.284E+02 0.000E+00 0.227E+02 0.281E-02 0.185E-07 -.141E-02 -.356E+02 -.326E-05 0.536E+02 0.640E+02 0.107E-05 -.308E+02 -.284E+02 0.000E+00 -.227E+02 -.281E-02 -.185E-07 0.141E-02 -.742E+02 0.199E-05 -.343E+02 0.820E+02 0.969E-07 0.355E+02 -.790E+01 -.529E-22 -.116E+01 -.439E-04 -.141E-07 0.154E-04 0.742E+02 -.199E-05 0.343E+02 -.820E+02 -.969E-07 -.355E+02 0.790E+01 0.529E-22 0.116E+01 0.439E-04 0.141E-07 -.154E-04 0.286E+02 -.479E-07 -.955E+02 -.323E+02 0.438E-06 0.103E+03 0.376E+01 -.106E-21 -.761E+01 0.352E-03 -.154E-07 -.661E-04 -.286E+02 0.479E-07 0.955E+02 0.323E+02 -.438E-06 -.103E+03 -.376E+01 0.106E-21 0.761E+01 -.352E-03 0.154E-07 0.661E-04 -.541E+02 0.991E-06 -.391E+02 0.609E+02 0.393E-07 0.420E+02 -.682E+01 0.000E+00 -.284E+01 0.487E-05 0.362E-08 -.997E-04 0.541E+02 -.991E-06 0.391E+02 -.609E+02 -.393E-07 -.420E+02 0.682E+01 0.000E+00 0.284E+01 -.487E-05 -.362E-08 0.997E-04 0.481E+02 -.278E-06 -.898E+02 -.533E+02 0.150E-06 0.965E+02 0.520E+01 0.000E+00 -.666E+01 -.117E-04 -.382E-09 -.159E-04 -.481E+02 0.278E-06 0.898E+02 0.533E+02 -.150E-06 -.965E+02 -.520E+01 0.000E+00 0.666E+01 0.117E-04 0.381E-09 0.159E-04 -.350E+02 0.278E+02 -.495E+02 0.393E+02 -.298E+02 0.548E+02 -.432E+01 0.194E+01 -.524E+01 -.241E-03 0.408E-04 -.311E-03 0.350E+02 0.278E+02 0.495E+02 -.393E+02 -.298E+02 -.548E+02 0.432E+01 0.194E+01 0.524E+01 0.241E-03 0.408E-04 0.311E-03 0.350E+02 -.278E+02 0.495E+02 -.393E+02 0.298E+02 -.548E+02 0.432E+01 -.194E+01 0.524E+01 0.241E-03 -.408E-04 0.311E-03 -.350E+02 -.278E+02 -.495E+02 0.393E+02 0.298E+02 0.548E+02 -.432E+01 -.194E+01 -.524E+01 -.241E-03 -.408E-04 -.311E-03 0.423E+02 0.649E+02 0.193E+02 -.466E+02 -.710E+02 -.212E+02 0.424E+01 0.609E+01 0.189E+01 -.319E-04 -.250E-04 -.586E-05 -.423E+02 0.649E+02 -.193E+02 0.466E+02 -.710E+02 0.212E+02 -.424E+01 0.609E+01 -.189E+01 0.319E-04 -.250E-04 0.586E-05 -.423E+02 -.649E+02 -.193E+02 0.466E+02 0.710E+02 0.212E+02 -.424E+01 -.609E+01 -.189E+01 0.319E-04 0.250E-04 0.586E-05 0.423E+02 -.649E+02 0.193E+02 -.466E+02 0.710E+02 -.212E+02 0.424E+01 -.609E+01 0.189E+01 -.319E-04 0.250E-04 -.586E-05 -.628E+02 -.188E+02 0.469E+02 0.698E+02 0.185E+02 -.504E+02 -.698E+01 0.339E+00 0.358E+01 0.329E-03 0.630E-04 0.232E-04 0.628E+02 -.188E+02 -.469E+02 -.698E+02 0.185E+02 0.504E+02 0.698E+01 0.339E+00 -.358E+01 -.329E-03 0.630E-04 -.232E-04 0.628E+02 0.188E+02 -.469E+02 -.698E+02 -.185E+02 0.504E+02 0.698E+01 -.339E+00 -.358E+01 -.329E-03 -.630E-04 -.232E-04 -.628E+02 0.188E+02 0.469E+02 0.698E+02 -.185E+02 -.504E+02 -.698E+01 -.339E+00 0.358E+01 0.329E-03 -.630E-04 0.232E-04 -.193E+02 -.458E+02 -.241E+02 0.205E+02 0.493E+02 0.310E+02 -.129E+01 -.355E+01 -.689E+01 0.236E-03 -.748E-04 -.109E-03 0.193E+02 -.458E+02 0.241E+02 -.205E+02 0.493E+02 -.310E+02 0.129E+01 -.355E+01 0.689E+01 -.236E-03 -.748E-04 0.109E-03 0.193E+02 0.458E+02 0.241E+02 -.205E+02 -.493E+02 -.310E+02 0.129E+01 0.355E+01 0.689E+01 -.236E-03 0.748E-04 0.109E-03 -.193E+02 0.458E+02 -.241E+02 0.205E+02 -.493E+02 0.310E+02 -.129E+01 0.355E+01 -.689E+01 0.236E-03 0.748E-04 -.109E-03 -.536E+02 0.281E+02 0.655E+02 0.593E+02 -.289E+02 -.716E+02 -.571E+01 0.748E+00 0.609E+01 0.115E-03 -.158E-03 -.168E-03 0.536E+02 0.281E+02 -.655E+02 -.593E+02 -.289E+02 0.716E+02 0.571E+01 0.748E+00 -.609E+01 -.115E-03 -.158E-03 0.168E-03 0.536E+02 -.281E+02 -.655E+02 -.593E+02 0.289E+02 0.716E+02 0.571E+01 -.748E+00 -.609E+01 -.115E-03 0.158E-03 0.168E-03 -.536E+02 -.281E+02 0.655E+02 0.593E+02 0.289E+02 -.716E+02 -.571E+01 -.748E+00 0.609E+01 0.115E-03 0.158E-03 -.168E-03 -.296E+02 0.481E+02 -.232E+02 0.321E+02 -.519E+02 0.296E+02 -.253E+01 0.380E+01 -.645E+01 0.139E-03 -.276E-03 0.140E-03 0.296E+02 0.481E+02 0.232E+02 -.321E+02 -.519E+02 -.296E+02 0.253E+01 0.380E+01 0.645E+01 -.139E-03 -.276E-03 -.140E-03 0.296E+02 -.481E+02 0.232E+02 -.321E+02 0.519E+02 -.296E+02 0.253E+01 -.380E+01 0.645E+01 -.139E-03 0.276E-03 -.140E-03 -.296E+02 -.481E+02 -.232E+02 0.321E+02 0.519E+02 0.296E+02 -.253E+01 -.380E+01 -.645E+01 0.139E-03 0.276E-03 0.140E-03 -.285E+01 0.802E+02 -.234E+01 0.356E+01 -.879E+02 0.167E+01 -.743E+00 0.769E+01 0.661E+00 -.191E-04 -.107E-03 0.802E-04 0.285E+01 0.802E+02 0.234E+01 -.356E+01 -.879E+02 -.167E+01 0.743E+00 0.769E+01 -.661E+00 0.191E-04 -.107E-03 -.802E-04 0.285E+01 -.802E+02 0.234E+01 -.356E+01 0.879E+02 -.167E+01 0.743E+00 -.769E+01 -.661E+00 0.191E-04 0.107E-03 -.802E-04 -.285E+01 -.802E+02 -.234E+01 0.356E+01 0.879E+02 0.167E+01 -.743E+00 -.769E+01 0.661E+00 -.191E-04 0.107E-03 0.802E-04 0.467E+02 -.112E+02 0.215E+02 -.535E+02 0.130E+02 -.253E+02 0.679E+01 -.184E+01 0.380E+01 -.806E-04 -.641E-04 -.505E-04 -.467E+02 -.112E+02 -.215E+02 0.535E+02 0.130E+02 0.253E+02 -.679E+01 -.184E+01 -.380E+01 0.806E-04 -.641E-04 0.505E-04 -.467E+02 0.112E+02 -.215E+02 0.535E+02 -.130E+02 0.253E+02 -.679E+01 0.184E+01 -.380E+01 0.806E-04 0.641E-04 0.505E-04 0.467E+02 0.112E+02 0.215E+02 -.535E+02 -.130E+02 -.253E+02 0.679E+01 0.184E+01 0.380E+01 -.806E-04 0.641E-04 -.505E-04 -.592E+02 -.291E-06 0.157E+02 0.663E+02 -.126E-05 -.182E+02 -.707E+01 0.000E+00 0.250E+01 0.157E-03 0.156E-07 -.656E-04 0.592E+02 0.291E-06 -.157E+02 -.663E+02 0.126E-05 0.182E+02 0.707E+01 0.000E+00 -.250E+01 -.157E-03 -.156E-07 0.656E-04 0.134E+02 -.173E-06 -.801E+02 -.138E+02 -.102E-06 0.883E+02 0.417E+00 0.000E+00 -.813E+01 0.134E-03 0.121E-07 0.510E-03 -.134E+02 0.173E-06 0.801E+02 0.138E+02 0.102E-06 -.883E+02 -.417E+00 0.000E+00 0.813E+01 -.134E-03 -.121E-07 -.510E-03 ----------------------------------------------------------------------------------------------- 0.172E-09 -.102E-09 0.649E-10 -.398E-12 -.432E-12 0.114E-12 -.372E-13 0.711E-14 0.178E-14 -.112E-10 0.435E-11 0.534E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44717 -0.00000 3.86915 -0.001274 -0.000000 -0.003837 5.53736 -0.00000 5.48765 0.001274 -0.000000 0.003837 2.91727 -0.00000 8.87786 -0.000578 -0.000000 0.003534 16.06726 -0.00000 0.47894 0.000578 -0.000000 -0.003534 23.02901 4.92944 7.78176 -0.010667 -0.001806 0.012711 15.87900 4.92944 1.32821 0.010667 -0.001806 -0.012711 5.91726 3.09138 1.45163 0.010667 0.001806 -0.012711 13.06727 3.09138 7.90518 -0.010667 0.001806 0.012711 9.49226 -0.00000 4.67840 -0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51139 4.01041 4.74011 -0.000000 -0.000000 0.000000 14.47314 4.01041 4.61669 -0.000000 -0.000000 0.000000 19.72527 4.01338 2.13109 0.006365 0.008898 -0.012019 19.18274 4.01338 6.97888 -0.006365 0.008898 0.012019 9.22100 4.00744 7.10230 -0.006365 -0.008898 0.012019 9.76353 4.00744 2.25451 0.006365 -0.008898 -0.012019 21.35268 5.27028 4.70028 0.009993 0.011992 -0.017470 17.55534 5.27028 4.40970 -0.009993 0.011992 0.017470 7.59359 2.75054 4.53311 -0.009993 -0.011992 0.017470 11.39093 2.75054 4.82369 0.009993 -0.011992 -0.017470 17.05621 2.75352 9.27063 0.002964 -0.001509 0.017047 21.85180 2.75352 -0.16066 -0.002964 -0.001509 -0.017047 11.89006 5.26730 -0.03724 -0.002964 0.001509 -0.017047 7.09447 5.26730 9.39405 0.002964 0.001509 0.017047 3.92633 -0.00000 2.54080 0.002654 -0.000000 0.008149 15.05820 -0.00000 6.81600 -0.002654 -0.000000 -0.008149 2.24024 -0.00000 5.76640 0.006298 -0.000000 0.015482 16.74429 -0.00000 3.59040 -0.006298 -0.000000 -0.015482 23.45766 6.22415 0.99827 0.002909 0.002576 -0.010113 15.45036 6.22415 8.11170 -0.002909 0.002576 0.010113 5.48861 1.79667 8.23512 -0.002909 -0.002576 0.010113 13.49591 1.79667 1.12168 0.002909 -0.002576 -0.010113 20.45340 3.86277 8.56669 0.007834 0.020481 0.008939 18.45462 3.86277 0.54329 -0.007834 0.020481 -0.008939 8.49287 4.15805 0.66670 -0.007834 -0.020481 -0.008939 10.49165 4.15805 8.69010 0.007834 -0.020481 0.008939 20.95184 4.16663 3.80092 -0.011156 -0.018626 0.014157 17.95618 4.16663 5.30905 0.011156 -0.018626 -0.014157 7.99444 3.85420 5.43246 0.011156 0.018626 -0.014157 10.99009 3.85420 3.92434 -0.011156 0.018626 0.014157 20.76764 5.08026 6.04235 0.007641 -0.016411 -0.001818 18.14037 5.08026 3.06762 -0.007641 -0.016411 0.001818 8.17863 2.94056 3.19104 -0.007641 0.016411 0.001818 10.80590 2.94056 6.16576 0.007641 0.016411 -0.001818 20.90800 6.58486 4.11500 0.005041 0.024806 0.000736 18.00002 6.58486 4.99498 -0.005041 0.024806 -0.000736 8.03827 1.43596 5.11839 -0.005041 -0.024806 -0.000736 10.94625 1.43596 4.23841 0.005041 -0.024806 0.000736 20.38945 1.45355 8.86684 0.011370 -0.012802 0.013204 18.51857 1.45355 0.24314 -0.011370 -0.012802 -0.013204 8.55683 6.56728 0.36655 -0.011370 0.012802 -0.013204 10.42770 6.56728 8.99025 0.011370 0.012802 0.013204 21.31623 2.95889 1.21631 0.013298 0.000248 -0.026036 17.59178 2.95889 7.89367 -0.013298 0.000248 0.026036 7.63004 5.06193 8.01708 -0.013298 -0.000248 0.026036 11.35449 5.06193 1.33972 0.013298 -0.000248 -0.026036 22.83974 5.34263 4.80664 -0.000174 -0.002172 0.013373 16.06828 5.34263 4.30333 0.000174 -0.002172 -0.013373 6.10653 2.67819 4.42674 0.000174 0.002172 -0.013373 12.87799 2.67819 4.93006 -0.000174 0.002172 0.013373 3.39833 2.68945 0.10363 -0.011608 0.006592 0.008646 15.58620 2.68945 9.25317 0.011608 0.006592 -0.008646 25.54794 5.33137 9.12975 0.011608 -0.006592 -0.008646 13.36007 5.33137 -0.01978 -0.011608 -0.006592 0.008646 0.77547 -0.00000 1.92689 -0.004120 -0.000000 -0.020289 18.20906 -0.00000 7.42991 0.004120 -0.000000 0.020289 10.00560 -0.00000 6.64093 0.021139 -0.000000 -0.001646 8.97892 -0.00000 2.71587 -0.021139 -0.000000 0.001646 3.64876 2.73117 6.11683 -0.010704 0.002005 0.004812 15.33577 2.73117 3.23998 0.010704 0.002005 -0.004812 25.29751 5.28965 3.11656 0.010704 -0.002005 -0.004812 13.61050 5.28965 5.99341 -0.010704 -0.002005 0.004812 20.45544 5.83809 1.46926 0.011214 0.006757 -0.002503 18.45257 5.83809 7.64072 -0.011214 0.006757 0.002503 8.49083 2.18273 7.76413 -0.011214 -0.006757 0.002503 10.49370 2.18273 1.59267 0.011214 -0.006757 -0.002503 19.82207 2.17385 6.23050 0.020744 0.013777 0.012181 19.08594 2.17385 2.87948 -0.020744 0.013777 -0.012181 9.12420 5.84697 3.00289 -0.020744 -0.013777 -0.012181 9.86033 5.84697 6.35391 0.020744 -0.013777 0.012181 3.61286 3.00252 3.19067 -0.003069 0.003774 0.003271 15.37166 3.00252 6.16613 0.003069 0.003774 -0.003271 25.33341 5.01830 6.04272 0.003069 -0.003774 -0.003271 13.57461 5.01830 3.06726 -0.003069 -0.003774 0.003271 12.27519 -0.00000 7.94116 -0.019038 -0.000000 -0.030725 6.70933 -0.00000 1.41564 0.019038 -0.000000 0.030725 1.74667 -0.00000 2.08602 -0.029892 -0.000000 0.018582 17.23786 -0.00000 7.27079 0.029892 -0.000000 -0.018582 0.35654 -0.00000 2.80346 -0.001528 -0.000000 0.006387 18.62799 -0.00000 6.55335 0.001528 -0.000000 -0.006387 10.92162 -0.00000 7.03887 0.011818 -0.000000 0.032072 8.06291 -0.00000 2.31793 -0.011818 -0.000000 -0.032072 9.41170 -0.00000 7.40970 0.001611 -0.000000 0.002146 9.57283 -0.00000 1.94710 -0.001611 -0.000000 -0.002146 4.25858 2.43182 6.85828 0.014746 0.004412 0.003033 14.72594 2.43182 2.49852 -0.014746 0.004412 -0.003033 24.68769 5.58900 2.37511 -0.014746 -0.004412 -0.003033 14.22033 5.58900 6.73486 0.014746 -0.004412 0.003033 3.11228 1.93084 5.88162 0.000495 -0.004282 -0.002090 15.87224 1.93084 3.47518 -0.000495 -0.004282 0.002090 25.83399 6.08998 3.35177 -0.000495 0.004282 0.002090 13.07403 6.08998 5.75821 0.000495 0.004282 -0.002090 21.34551 5.79808 1.04022 -0.000105 -0.011195 -0.013058 17.56250 5.79808 8.06976 0.000105 -0.011195 0.013058 7.60076 2.22274 8.19317 0.000105 0.011195 0.013058 11.38377 2.22274 1.16363 -0.000105 0.011195 -0.013058 20.64030 6.28131 2.33294 -0.020865 -0.005620 0.015447 18.26771 6.28131 6.77703 0.020865 -0.005620 -0.015447 8.30597 1.73951 6.90044 0.020865 0.005620 -0.015447 10.67856 1.73951 2.45636 -0.020865 0.005620 0.015447 20.50318 2.08408 5.53895 0.002536 0.010532 -0.017217 18.40483 2.08408 3.57103 -0.002536 0.010532 0.017217 8.44309 5.93674 3.69444 -0.002536 -0.010532 0.017217 10.54144 5.93674 5.66236 0.002536 -0.010532 -0.017217 20.16229 1.69659 7.02640 -0.001170 -0.011453 -0.006706 18.74573 1.69659 2.08358 0.001170 -0.011453 0.006706 8.78398 6.32424 2.20699 0.001170 0.011453 0.006706 10.20055 6.32424 7.14981 -0.001170 0.011453 -0.006706 3.69899 2.02114 3.10035 -0.005634 -0.000466 0.005364 15.28554 2.02114 6.25645 0.005634 -0.000466 -0.005364 25.24729 5.99968 6.13303 0.005634 0.000466 -0.005364 13.66073 5.99968 2.97694 -0.005634 0.000466 0.005364 22.69615 3.21653 2.47261 0.003463 -0.007597 0.002720 16.21186 3.21653 6.63736 -0.003463 -0.007597 -0.002720 6.25012 4.80430 6.76078 -0.003463 0.007597 -0.002720 12.73441 4.80430 2.59603 0.003463 0.007597 0.002720 13.22049 -0.00000 7.63850 -0.003484 -0.000000 0.029299 5.76403 -0.00000 1.71830 0.003484 -0.000000 -0.029299 12.25257 -0.00000 8.92206 0.021030 -0.000000 -0.028865 6.73196 -0.00000 0.43474 -0.021030 -0.000000 0.028865 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8366140918 eV energy without entropy= -689.8366140918 energy(sigma->0) = -689.83661409 d Force = 0.7043059E-03[ 0.490E-03, 0.919E-03] d Energy = 0.7520740E-03-0.478E-04 d Force =-0.8367969E+00[-0.837E+00,-0.837E+00] d Ewald =-0.1340685E+01 0.504E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000752 1 .order -0.000713 -0.000926 -0.000499 (g-gl).g = 0.434E-02 g.g = 0.403E-02 gl.gl = 0.355E-02 g(Force) = 0.401E-02 g(Stress)= 0.201E-04 ortho = 0.720E-04 gamma = 1.22160 trial = 0.22472 opt step = 0.48658 (harmonic = 0.48658) maximal distance =0.00652618 next E = -689.836865 (d E = -0.00100) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6295891E-03 (-0.2677115E-01) number of electron 560.0000012 magnetization augmentation part 35.0882407 magnetization free energy = -0.677542296723E+03 energy without entropy= -0.677542296723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5827918E-03 (-0.6429263E-03) number of electron 560.0000012 magnetization augmentation part 35.0858464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9600 0.9600 free energy = -0.677542879515E+03 energy without entropy= -0.677542879515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2345337E-04 (-0.1122835E-04) number of electron 560.0000012 magnetization augmentation part 35.0854540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5363 1.0141 2.0584 free energy = -0.677542856061E+03 energy without entropy= -0.677542856061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.4624198E-05 (-0.8382852E-05) number of electron 560.0000012 magnetization augmentation part 35.0854540 magnetization free energy = -0.677542851437E+03 energy without entropy= -0.677542851437E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5559 2 -35.5559 3 -35.1917 4 -35.1917 5 -35.1031 6 -35.1031 7 -35.1031 8 -35.1031 9 -39.1517 10 -39.2133 11 -39.0941 12 -39.0941 13 -39.0871 14 -39.0871 15 -39.0871 16 -39.0871 17 -95.1554 18 -95.1554 19 -95.1554 20 -95.1554 21 -94.8890 22 -94.8890 23 -94.8890 24 -94.8890 25 -93.8989 26 -93.8989 27 -93.3792 28 -93.3792 29 -93.2631 30 -93.2631 31 -93.2631 32 -93.2631 33 -74.4494 34 -74.4494 35 -74.4494 36 -74.4494 37 -74.6494 38 -74.6494 39 -74.6494 40 -74.6494 41 -74.6442 42 -74.6442 43 -74.6442 44 -74.6442 45 -74.8321 46 -74.8321 47 -74.8321 48 -74.8321 49 -74.6342 50 -74.6342 51 -74.6342 52 -74.6342 53 -74.5415 54 -74.5415 55 -74.5415 56 -74.5415 57 -74.7305 58 -74.7306 59 -74.7305 60 -74.7306 61 -74.2150 62 -74.2150 63 -74.2150 64 -74.2150 65 -75.2142 66 -75.2142 67 -74.9243 68 -74.9243 69 -75.1366 70 -75.1366 71 -75.1366 72 -75.1366 73 -74.8917 74 -74.8917 75 -74.8917 76 -74.8917 77 -75.3235 78 -75.3235 79 -75.3235 80 -75.3235 81 -75.1729 82 -75.1729 83 -75.1729 84 -75.1729 85 -75.0744 86 -75.0744 87 -38.7365 88 -38.7365 89 -39.1026 90 -39.1026 91 -38.0742 92 -38.0742 93 -38.9962 94 -38.9962 95 -38.2849 96 -38.2849 97 -38.2849 98 -38.2849 99 -38.6078 100 -38.6078 101 -38.6078 102 -38.6078 103 -38.2918 104 -38.2918 105 -38.2918 106 -38.2918 107 -38.5315 108 -38.5315 109 -38.5315 110 -38.5315 111 -39.0793 112 -39.0793 113 -39.0793 114 -39.0793 115 -38.7519 116 -38.7519 117 -38.7519 118 -38.7519 119 -38.6676 120 -38.6676 121 -38.6676 122 -38.6676 123 -38.5193 124 -38.5193 125 -38.5193 126 -38.5193 127 -38.5876 128 -38.5876 129 -38.7456 130 -38.7456 E-fermi : -0.2823 XC(G=0): -8.5143 alpha+bet : -7.6854 Fermi energy: -0.2823026699 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2717 2.00000 2 -28.2717 2.00000 3 -27.9243 2.00000 4 -27.9243 2.00000 5 -27.8309 2.00000 6 -27.8309 2.00000 7 -27.8249 2.00000 8 -27.8248 2.00000 9 -23.5804 2.00000 10 -23.5717 2.00000 11 -23.5158 2.00000 12 -23.5129 2.00000 13 -23.2843 2.00000 14 -23.2786 2.00000 15 -23.2232 2.00000 16 -23.2188 2.00000 17 -20.0953 2.00000 18 -20.0736 2.00000 19 -20.0278 2.00000 20 -20.0109 2.00000 21 -19.9566 2.00000 22 -19.9317 2.00000 23 -19.9302 2.00000 24 -19.9288 2.00000 25 -19.8473 2.00000 26 -19.8418 2.00000 27 -19.8415 2.00000 28 -19.8294 2.00000 29 -19.7465 2.00000 30 -19.7436 2.00000 31 -19.7090 2.00000 32 -19.7074 2.00000 33 -19.6978 2.00000 34 -19.6883 2.00000 35 -19.6836 2.00000 36 -19.6766 2.00000 37 -19.4406 2.00000 38 -19.4038 2.00000 39 -19.3893 2.00000 40 -19.3840 2.00000 41 -19.3414 2.00000 42 -19.3410 2.00000 43 -19.3275 2.00000 44 -19.3220 2.00000 45 -19.3044 2.00000 46 -19.3014 2.00000 47 -19.2538 2.00000 48 -19.2433 2.00000 49 -19.2228 2.00000 50 -19.1806 2.00000 51 -19.1294 2.00000 52 -19.1123 2.00000 53 -19.1081 2.00000 54 -19.0926 2.00000 55 -19.0497 2.00000 56 -19.0471 2.00000 57 -19.0433 2.00000 58 -19.0274 2.00000 59 -18.9936 2.00000 60 -18.9727 2.00000 61 -18.9356 2.00000 62 -18.9104 2.00000 63 -13.5484 2.00000 64 -13.5470 2.00000 65 -13.0088 2.00000 66 -13.0030 2.00000 67 -12.9523 2.00000 68 -12.9496 2.00000 69 -12.8737 2.00000 70 -12.8706 2.00000 71 -11.7722 2.00000 72 -11.7721 2.00000 73 -11.7708 2.00000 74 -11.7692 2.00000 75 -11.7451 2.00000 76 -11.7450 2.00000 77 -11.4567 2.00000 78 -11.4528 2.00000 79 -11.4272 2.00000 80 -11.4231 2.00000 81 -11.4202 2.00000 82 -11.4180 2.00000 83 -11.4015 2.00000 84 -11.3974 2.00000 85 -11.3733 2.00000 86 -11.3697 2.00000 87 -11.3446 2.00000 88 -11.3405 2.00000 89 -11.3179 2.00000 90 -11.3148 2.00000 91 -11.3137 2.00000 92 -11.3136 2.00000 93 -11.3030 2.00000 94 -11.3015 2.00000 95 -9.6221 2.00000 96 -9.4563 2.00000 97 -9.4170 2.00000 98 -9.2803 2.00000 99 -9.2513 2.00000 100 -9.0442 2.00000 101 -9.0324 2.00000 102 -8.8823 2.00000 103 -8.1313 2.00000 104 -8.0122 2.00000 105 -7.9124 2.00000 106 -7.8900 2.00000 107 -7.8641 2.00000 108 -7.8564 2.00000 109 -7.8053 2.00000 110 -7.7969 2.00000 111 -7.7658 2.00000 112 -7.6883 2.00000 113 -7.6754 2.00000 114 -7.6518 2.00000 115 -7.6215 2.00000 116 -7.5962 2.00000 117 -7.5787 2.00000 118 -7.5552 2.00000 119 -7.5083 2.00000 120 -7.5055 2.00000 121 -7.4293 2.00000 122 -7.3508 2.00000 123 -7.3496 2.00000 124 -7.2323 2.00000 125 -7.1590 2.00000 126 -7.1502 2.00000 127 -7.1227 2.00000 128 -7.0556 2.00000 129 -6.9476 2.00000 130 -6.9046 2.00000 131 -6.8120 2.00000 132 -6.8052 2.00000 133 -6.7637 2.00000 134 -6.7501 2.00000 135 -6.7024 2.00000 136 -6.6617 2.00000 137 -6.5671 2.00000 138 -6.5470 2.00000 139 -6.5410 2.00000 140 -6.4264 2.00000 141 -6.4110 2.00000 142 -6.4026 2.00000 143 -6.2760 2.00000 144 -6.2683 2.00000 145 -6.1210 2.00000 146 -6.1169 2.00000 147 -5.9295 2.00000 148 -5.8897 2.00000 149 -5.5347 2.00000 150 -5.4966 2.00000 151 -5.3555 2.00000 152 -5.3363 2.00000 153 -5.1314 2.00000 154 -5.0673 2.00000 155 -5.0669 2.00000 156 -5.0107 2.00000 157 -4.9995 2.00000 158 -4.8478 2.00000 159 -4.7413 2.00000 160 -4.7241 2.00000 161 -4.7141 2.00000 162 -4.6190 2.00000 163 -4.5954 2.00000 164 -4.5543 2.00000 165 -4.5185 2.00000 166 -4.4881 2.00000 167 -4.3355 2.00000 168 -4.3219 2.00000 169 -3.9533 2.00000 170 -3.8777 2.00000 171 -3.8523 2.00000 172 -3.8105 2.00000 173 -3.7863 2.00000 174 -3.7618 2.00000 175 -3.6757 2.00000 176 -3.6418 2.00000 177 -3.6369 2.00000 178 -3.6127 2.00000 179 -3.5688 2.00000 180 -3.5217 2.00000 181 -3.4336 2.00000 182 -3.4317 2.00000 183 -3.4305 2.00000 184 -3.4065 2.00000 185 -3.3636 2.00000 186 -3.3482 2.00000 187 -3.3194 2.00000 188 -3.2895 2.00000 189 -3.2891 2.00000 190 -3.2678 2.00000 191 -3.2018 2.00000 192 -3.1580 2.00000 193 -3.1424 2.00000 194 -3.1164 2.00000 195 -3.0846 2.00000 196 -3.0083 2.00000 197 -3.0050 2.00000 198 -2.9905 2.00000 199 -2.9694 2.00000 200 -2.9202 2.00000 201 -2.9044 2.00000 202 -2.8279 2.00000 203 -2.7782 2.00000 204 -2.7654 2.00000 205 -2.7574 2.00000 206 -2.7265 2.00000 207 -2.7074 2.00000 208 -2.6915 2.00000 209 -2.5746 2.00000 210 -2.5601 2.00000 211 -2.4678 2.00000 212 -2.4354 2.00000 213 -2.4307 2.00000 214 -2.4237 2.00000 215 -2.3525 2.00000 216 -2.3436 2.00000 217 -2.3299 2.00000 218 -2.2728 2.00000 219 -2.2545 2.00000 220 -2.1793 2.00000 221 -2.1093 2.00000 222 -2.1064 2.00000 223 -2.0939 2.00000 224 -1.9759 2.00000 225 -1.9726 2.00000 226 -1.9600 2.00000 227 -1.9429 2.00000 228 -1.9285 2.00000 229 -1.7161 2.00000 230 -1.7117 2.00000 231 -1.7050 2.00000 232 -1.6913 2.00000 233 -1.6573 2.00000 234 -1.6549 2.00000 235 -1.5755 2.00000 236 -1.5464 2.00000 237 -1.4646 2.00000 238 -1.4521 2.00000 239 -1.4476 2.00000 240 -1.3756 2.00000 241 -1.3431 2.00000 242 -1.3427 2.00000 243 -1.3320 2.00000 244 -1.3282 2.00000 245 -1.3075 2.00000 246 -1.2615 2.00000 247 -1.2520 2.00000 248 -1.2349 2.00000 249 -1.2319 2.00000 250 -1.1995 2.00000 251 -1.1695 2.00000 252 -1.1437 2.00000 253 -1.1413 2.00000 254 -1.1100 2.00000 255 -1.1072 2.00000 256 -1.0943 2.00000 257 -1.0767 2.00000 258 -1.0665 2.00000 259 -1.0644 2.00000 260 -1.0473 2.00000 261 -1.0241 2.00000 262 -1.0189 2.00000 263 -1.0087 2.00000 264 -1.0069 2.00000 265 -1.0069 2.00000 266 -0.9921 2.00000 267 -0.9391 2.00000 268 -0.9268 2.00000 269 -0.9038 2.00000 270 -0.8879 2.00000 271 -0.8440 2.00000 272 -0.8434 2.00000 273 -0.8411 2.00000 274 -0.8178 2.00000 275 -0.7451 2.00000 276 -0.7378 2.00000 277 -0.7296 2.00000 278 -0.7209 2.00000 279 -0.5309 2.00000 280 -0.5207 2.00000 281 4.4237 0.00000 282 5.5580 0.00000 283 5.7330 0.00000 284 6.0560 0.00000 285 6.1610 0.00000 286 6.3190 0.00000 287 6.3915 0.00000 288 6.4357 0.00000 289 6.5830 0.00000 290 6.6902 0.00000 291 6.7786 0.00000 292 6.8785 0.00000 293 6.9396 0.00000 294 6.9661 0.00000 295 7.1144 0.00000 296 7.1171 0.00000 297 7.1345 0.00000 298 7.2142 0.00000 299 7.3273 0.00000 300 7.4231 0.00000 301 7.4501 0.00000 302 7.4711 0.00000 303 7.5185 0.00000 304 7.5430 0.00000 305 7.5493 0.00000 306 7.5698 0.00000 307 7.5763 0.00000 308 7.6947 0.00000 309 7.7084 0.00000 310 7.7459 0.00000 311 7.7794 0.00000 312 7.7922 0.00000 313 7.8218 0.00000 314 7.9029 0.00000 315 7.9143 0.00000 316 7.9157 0.00000 317 7.9535 0.00000 318 7.9566 0.00000 319 7.9823 0.00000 320 8.0108 0.00000 321 8.0435 0.00000 322 8.0564 0.00000 323 8.1029 0.00000 324 8.1684 0.00000 325 8.2281 0.00000 326 8.2322 0.00000 327 8.2323 0.00000 328 8.2792 0.00000 329 8.3334 0.00000 330 8.3679 0.00000 331 8.4141 0.00000 332 8.4524 0.00000 333 8.4658 0.00000 334 8.4825 0.00000 335 8.4908 0.00000 336 8.5227 0.00000 337 8.5486 0.00000 338 8.5681 0.00000 339 8.6645 0.00000 340 8.6830 0.00000 341 8.6896 0.00000 342 8.7151 0.00000 343 8.7295 0.00000 344 8.7474 0.00000 345 8.7611 0.00000 346 8.8186 0.00000 347 8.8406 0.00000 348 8.8844 0.00000 349 8.9113 0.00000 350 8.9808 0.00000 351 8.9953 0.00000 352 9.0135 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2717 2.00000 2 -28.2717 2.00000 3 -27.9243 2.00000 4 -27.9243 2.00000 5 -27.8309 2.00000 6 -27.8309 2.00000 7 -27.8249 2.00000 8 -27.8249 2.00000 9 -23.5797 2.00000 10 -23.5725 2.00000 11 -23.5166 2.00000 12 -23.5121 2.00000 13 -23.2847 2.00000 14 -23.2782 2.00000 15 -23.2228 2.00000 16 -23.2192 2.00000 17 -20.0952 2.00000 18 -20.0730 2.00000 19 -20.0280 2.00000 20 -20.0122 2.00000 21 -19.9523 2.00000 22 -19.9359 2.00000 23 -19.9306 2.00000 24 -19.9268 2.00000 25 -19.8497 2.00000 26 -19.8430 2.00000 27 -19.8391 2.00000 28 -19.8296 2.00000 29 -19.7452 2.00000 30 -19.7448 2.00000 31 -19.7117 2.00000 32 -19.7057 2.00000 33 -19.6921 2.00000 34 -19.6906 2.00000 35 -19.6869 2.00000 36 -19.6751 2.00000 37 -19.4388 2.00000 38 -19.4040 2.00000 39 -19.3914 2.00000 40 -19.3848 2.00000 41 -19.3456 2.00000 42 -19.3368 2.00000 43 -19.3252 2.00000 44 -19.3250 2.00000 45 -19.3041 2.00000 46 -19.2989 2.00000 47 -19.2603 2.00000 48 -19.2400 2.00000 49 -19.2156 2.00000 50 -19.1858 2.00000 51 -19.1284 2.00000 52 -19.1125 2.00000 53 -19.1077 2.00000 54 -19.0935 2.00000 55 -19.0496 2.00000 56 -19.0471 2.00000 57 -19.0438 2.00000 58 -19.0267 2.00000 59 -18.9937 2.00000 60 -18.9724 2.00000 61 -18.9355 2.00000 62 -18.9106 2.00000 63 -13.5477 2.00000 64 -13.5476 2.00000 65 -13.0063 2.00000 66 -13.0058 2.00000 67 -12.9511 2.00000 68 -12.9508 2.00000 69 -12.8722 2.00000 70 -12.8718 2.00000 71 -11.7724 2.00000 72 -11.7720 2.00000 73 -11.7703 2.00000 74 -11.7696 2.00000 75 -11.7451 2.00000 76 -11.7450 2.00000 77 -11.4550 2.00000 78 -11.4548 2.00000 79 -11.4270 2.00000 80 -11.4268 2.00000 81 -11.4169 2.00000 82 -11.4167 2.00000 83 -11.4003 2.00000 84 -11.4002 2.00000 85 -11.3713 2.00000 86 -11.3713 2.00000 87 -11.3425 2.00000 88 -11.3424 2.00000 89 -11.3167 2.00000 90 -11.3164 2.00000 91 -11.3138 2.00000 92 -11.3136 2.00000 93 -11.3022 2.00000 94 -11.3022 2.00000 95 -9.6093 2.00000 96 -9.4909 2.00000 97 -9.4007 2.00000 98 -9.2892 2.00000 99 -9.2127 2.00000 100 -9.0976 2.00000 101 -8.9980 2.00000 102 -8.8895 2.00000 103 -8.1231 2.00000 104 -8.0134 2.00000 105 -7.9550 2.00000 106 -7.8677 2.00000 107 -7.8563 2.00000 108 -7.8471 2.00000 109 -7.8036 2.00000 110 -7.8029 2.00000 111 -7.7413 2.00000 112 -7.7370 2.00000 113 -7.6332 2.00000 114 -7.6293 2.00000 115 -7.6209 2.00000 116 -7.6099 2.00000 117 -7.5791 2.00000 118 -7.5731 2.00000 119 -7.5085 2.00000 120 -7.5009 2.00000 121 -7.4184 2.00000 122 -7.3661 2.00000 123 -7.3087 2.00000 124 -7.2463 2.00000 125 -7.1934 2.00000 126 -7.1530 2.00000 127 -7.1258 2.00000 128 -7.1157 2.00000 129 -6.8935 2.00000 130 -6.8753 2.00000 131 -6.8400 2.00000 132 -6.8052 2.00000 133 -6.7568 2.00000 134 -6.7113 2.00000 135 -6.7037 2.00000 136 -6.6604 2.00000 137 -6.6027 2.00000 138 -6.5678 2.00000 139 -6.5201 2.00000 140 -6.4278 2.00000 141 -6.4122 2.00000 142 -6.4028 2.00000 143 -6.2721 2.00000 144 -6.2701 2.00000 145 -6.1274 2.00000 146 -6.1086 2.00000 147 -5.9216 2.00000 148 -5.8981 2.00000 149 -5.5220 2.00000 150 -5.5052 2.00000 151 -5.3752 2.00000 152 -5.3329 2.00000 153 -5.1078 2.00000 154 -5.0945 2.00000 155 -5.0608 2.00000 156 -5.0089 2.00000 157 -4.9339 2.00000 158 -4.9049 2.00000 159 -4.7461 2.00000 160 -4.7403 2.00000 161 -4.6500 2.00000 162 -4.6280 2.00000 163 -4.5915 2.00000 164 -4.5765 2.00000 165 -4.5168 2.00000 166 -4.5063 2.00000 167 -4.3426 2.00000 168 -4.3188 2.00000 169 -3.9633 2.00000 170 -3.8928 2.00000 171 -3.8317 2.00000 172 -3.8086 2.00000 173 -3.7833 2.00000 174 -3.7530 2.00000 175 -3.6946 2.00000 176 -3.6795 2.00000 177 -3.6065 2.00000 178 -3.6017 2.00000 179 -3.5724 2.00000 180 -3.5446 2.00000 181 -3.4369 2.00000 182 -3.4302 2.00000 183 -3.4101 2.00000 184 -3.3912 2.00000 185 -3.3476 2.00000 186 -3.3457 2.00000 187 -3.3246 2.00000 188 -3.3175 2.00000 189 -3.2779 2.00000 190 -3.2632 2.00000 191 -3.2119 2.00000 192 -3.1380 2.00000 193 -3.1326 2.00000 194 -3.1047 2.00000 195 -3.0823 2.00000 196 -3.0470 2.00000 197 -3.0437 2.00000 198 -3.0002 2.00000 199 -2.9482 2.00000 200 -2.8976 2.00000 201 -2.8672 2.00000 202 -2.8549 2.00000 203 -2.7649 2.00000 204 -2.7638 2.00000 205 -2.7427 2.00000 206 -2.7314 2.00000 207 -2.7101 2.00000 208 -2.6951 2.00000 209 -2.5844 2.00000 210 -2.5529 2.00000 211 -2.4594 2.00000 212 -2.4566 2.00000 213 -2.4076 2.00000 214 -2.4027 2.00000 215 -2.3643 2.00000 216 -2.3403 2.00000 217 -2.3340 2.00000 218 -2.3108 2.00000 219 -2.2590 2.00000 220 -2.1532 2.00000 221 -2.1244 2.00000 222 -2.0952 2.00000 223 -2.0892 2.00000 224 -1.9818 2.00000 225 -1.9777 2.00000 226 -1.9541 2.00000 227 -1.9515 2.00000 228 -1.9352 2.00000 229 -1.7162 2.00000 230 -1.7126 2.00000 231 -1.6915 2.00000 232 -1.6818 2.00000 233 -1.6722 2.00000 234 -1.6249 2.00000 235 -1.5667 2.00000 236 -1.5658 2.00000 237 -1.4751 2.00000 238 -1.4731 2.00000 239 -1.4290 2.00000 240 -1.3697 2.00000 241 -1.3674 2.00000 242 -1.3423 2.00000 243 -1.3151 2.00000 244 -1.3132 2.00000 245 -1.3024 2.00000 246 -1.2752 2.00000 247 -1.2618 2.00000 248 -1.2463 2.00000 249 -1.2211 2.00000 250 -1.1891 2.00000 251 -1.1781 2.00000 252 -1.1491 2.00000 253 -1.1411 2.00000 254 -1.1381 2.00000 255 -1.1037 2.00000 256 -1.1000 2.00000 257 -1.0858 2.00000 258 -1.0582 2.00000 259 -1.0526 2.00000 260 -1.0342 2.00000 261 -1.0334 2.00000 262 -1.0129 2.00000 263 -1.0021 2.00000 264 -0.9997 2.00000 265 -0.9787 2.00000 266 -0.9624 2.00000 267 -0.9536 2.00000 268 -0.9408 2.00000 269 -0.9132 2.00000 270 -0.8995 2.00000 271 -0.8771 2.00000 272 -0.8442 2.00000 273 -0.8421 2.00000 274 -0.8131 2.00000 275 -0.7600 2.00000 276 -0.7354 2.00000 277 -0.7245 2.00000 278 -0.6885 2.00000 279 -0.5395 2.00000 280 -0.5288 2.00000 281 4.7779 0.00000 282 4.9303 0.00000 283 5.8471 0.00000 284 5.9228 0.00000 285 6.2054 0.00000 286 6.3862 0.00000 287 6.4018 0.00000 288 6.4821 0.00000 289 6.6417 0.00000 290 6.7482 0.00000 291 6.8889 0.00000 292 6.9663 0.00000 293 7.0214 0.00000 294 7.0351 0.00000 295 7.0359 0.00000 296 7.1623 0.00000 297 7.1822 0.00000 298 7.2886 0.00000 299 7.3070 0.00000 300 7.3143 0.00000 301 7.3838 0.00000 302 7.3946 0.00000 303 7.4888 0.00000 304 7.5377 0.00000 305 7.5603 0.00000 306 7.6164 0.00000 307 7.6395 0.00000 308 7.6456 0.00000 309 7.6669 0.00000 310 7.7170 0.00000 311 7.7371 0.00000 312 7.7705 0.00000 313 7.8018 0.00000 314 7.8158 0.00000 315 7.8556 0.00000 316 7.9057 0.00000 317 7.9189 0.00000 318 7.9775 0.00000 319 7.9898 0.00000 320 8.0208 0.00000 321 8.0522 0.00000 322 8.1169 0.00000 323 8.1171 0.00000 324 8.1616 0.00000 325 8.2200 0.00000 326 8.2269 0.00000 327 8.2619 0.00000 328 8.2726 0.00000 329 8.3293 0.00000 330 8.3345 0.00000 331 8.3490 0.00000 332 8.3926 0.00000 333 8.4356 0.00000 334 8.4685 0.00000 335 8.5325 0.00000 336 8.5522 0.00000 337 8.5525 0.00000 338 8.5928 0.00000 339 8.6445 0.00000 340 8.6902 0.00000 341 8.7105 0.00000 342 8.7192 0.00000 343 8.7368 0.00000 344 8.7546 0.00000 345 8.7666 0.00000 346 8.8155 0.00000 347 8.8741 0.00000 348 8.9153 0.00000 349 8.9192 0.00000 350 8.9505 0.00000 351 8.9770 0.00000 352 9.0084 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2717 2.00000 2 -28.2717 2.00000 3 -27.9243 2.00000 4 -27.9243 2.00000 5 -27.8309 2.00000 6 -27.8309 2.00000 7 -27.8249 2.00000 8 -27.8248 2.00000 9 -23.5790 2.00000 10 -23.5732 2.00000 11 -23.5174 2.00000 12 -23.5113 2.00000 13 -23.2851 2.00000 14 -23.2777 2.00000 15 -23.2224 2.00000 16 -23.2196 2.00000 17 -20.0954 2.00000 18 -20.0733 2.00000 19 -20.0276 2.00000 20 -20.0109 2.00000 21 -19.9475 2.00000 22 -19.9361 2.00000 23 -19.9352 2.00000 24 -19.9282 2.00000 25 -19.8531 2.00000 26 -19.8401 2.00000 27 -19.8394 2.00000 28 -19.8290 2.00000 29 -19.7461 2.00000 30 -19.7436 2.00000 31 -19.7140 2.00000 32 -19.6998 2.00000 33 -19.6950 2.00000 34 -19.6915 2.00000 35 -19.6877 2.00000 36 -19.6737 2.00000 37 -19.4371 2.00000 38 -19.4043 2.00000 39 -19.3933 2.00000 40 -19.3851 2.00000 41 -19.3501 2.00000 42 -19.3324 2.00000 43 -19.3276 2.00000 44 -19.3227 2.00000 45 -19.3041 2.00000 46 -19.2972 2.00000 47 -19.2664 2.00000 48 -19.2328 2.00000 49 -19.2114 2.00000 50 -19.1917 2.00000 51 -19.1295 2.00000 52 -19.1125 2.00000 53 -19.1072 2.00000 54 -19.0931 2.00000 55 -19.0494 2.00000 56 -19.0472 2.00000 57 -19.0444 2.00000 58 -19.0259 2.00000 59 -18.9939 2.00000 60 -18.9722 2.00000 61 -18.9355 2.00000 62 -18.9108 2.00000 63 -13.5483 2.00000 64 -13.5471 2.00000 65 -13.0086 2.00000 66 -13.0035 2.00000 67 -12.9519 2.00000 68 -12.9498 2.00000 69 -12.8740 2.00000 70 -12.8701 2.00000 71 -11.7726 2.00000 72 -11.7719 2.00000 73 -11.7702 2.00000 74 -11.7698 2.00000 75 -11.7452 2.00000 76 -11.7449 2.00000 77 -11.4565 2.00000 78 -11.4531 2.00000 79 -11.4269 2.00000 80 -11.4238 2.00000 81 -11.4208 2.00000 82 -11.4175 2.00000 83 -11.4021 2.00000 84 -11.3969 2.00000 85 -11.3729 2.00000 86 -11.3705 2.00000 87 -11.3447 2.00000 88 -11.3403 2.00000 89 -11.3182 2.00000 90 -11.3144 2.00000 91 -11.3143 2.00000 92 -11.3132 2.00000 93 -11.3030 2.00000 94 -11.3015 2.00000 95 -9.6225 2.00000 96 -9.4500 2.00000 97 -9.4076 2.00000 98 -9.2666 2.00000 99 -9.2565 2.00000 100 -9.0778 2.00000 101 -9.0632 2.00000 102 -8.8385 2.00000 103 -8.1249 2.00000 104 -8.0195 2.00000 105 -7.9287 2.00000 106 -7.9011 2.00000 107 -7.8558 2.00000 108 -7.8490 2.00000 109 -7.8160 2.00000 110 -7.7995 2.00000 111 -7.7651 2.00000 112 -7.6696 2.00000 113 -7.6512 2.00000 114 -7.6430 2.00000 115 -7.6199 2.00000 116 -7.6036 2.00000 117 -7.5729 2.00000 118 -7.5630 2.00000 119 -7.5072 2.00000 120 -7.4847 2.00000 121 -7.4147 2.00000 122 -7.3917 2.00000 123 -7.3561 2.00000 124 -7.2517 2.00000 125 -7.1514 2.00000 126 -7.1489 2.00000 127 -7.1278 2.00000 128 -7.0629 2.00000 129 -6.9844 2.00000 130 -6.9138 2.00000 131 -6.7757 2.00000 132 -6.7729 2.00000 133 -6.7655 2.00000 134 -6.7196 2.00000 135 -6.6794 2.00000 136 -6.6791 2.00000 137 -6.6096 2.00000 138 -6.5799 2.00000 139 -6.5235 2.00000 140 -6.4194 2.00000 141 -6.4130 2.00000 142 -6.3957 2.00000 143 -6.2800 2.00000 144 -6.2648 2.00000 145 -6.1368 2.00000 146 -6.0972 2.00000 147 -5.9139 2.00000 148 -5.9066 2.00000 149 -5.5535 2.00000 150 -5.4547 2.00000 151 -5.3969 2.00000 152 -5.3295 2.00000 153 -5.1286 2.00000 154 -5.0956 2.00000 155 -5.0253 2.00000 156 -5.0136 2.00000 157 -4.9621 2.00000 158 -4.8590 2.00000 159 -4.7860 2.00000 160 -4.7350 2.00000 161 -4.6686 2.00000 162 -4.6077 2.00000 163 -4.5928 2.00000 164 -4.5496 2.00000 165 -4.5305 2.00000 166 -4.5157 2.00000 167 -4.3468 2.00000 168 -4.3167 2.00000 169 -3.9792 2.00000 170 -3.8709 2.00000 171 -3.8526 2.00000 172 -3.8104 2.00000 173 -3.7767 2.00000 174 -3.7663 2.00000 175 -3.6683 2.00000 176 -3.6497 2.00000 177 -3.6386 2.00000 178 -3.5882 2.00000 179 -3.5716 2.00000 180 -3.5556 2.00000 181 -3.4645 2.00000 182 -3.4250 2.00000 183 -3.4104 2.00000 184 -3.3924 2.00000 185 -3.3605 2.00000 186 -3.3345 2.00000 187 -3.3243 2.00000 188 -3.3021 2.00000 189 -3.2743 2.00000 190 -3.2589 2.00000 191 -3.2103 2.00000 192 -3.1701 2.00000 193 -3.1419 2.00000 194 -3.1030 2.00000 195 -3.0637 2.00000 196 -3.0362 2.00000 197 -3.0238 2.00000 198 -2.9753 2.00000 199 -2.9650 2.00000 200 -2.8939 2.00000 201 -2.8799 2.00000 202 -2.8256 2.00000 203 -2.7702 2.00000 204 -2.7639 2.00000 205 -2.7624 2.00000 206 -2.7283 2.00000 207 -2.7234 2.00000 208 -2.6820 2.00000 209 -2.5969 2.00000 210 -2.5454 2.00000 211 -2.4856 2.00000 212 -2.4406 2.00000 213 -2.3971 2.00000 214 -2.3938 2.00000 215 -2.3854 2.00000 216 -2.3396 2.00000 217 -2.3382 2.00000 218 -2.2596 2.00000 219 -2.2450 2.00000 220 -2.1950 2.00000 221 -2.1026 2.00000 222 -2.1004 2.00000 223 -2.0990 2.00000 224 -1.9877 2.00000 225 -1.9875 2.00000 226 -1.9735 2.00000 227 -1.9472 2.00000 228 -1.9298 2.00000 229 -1.7136 2.00000 230 -1.7055 2.00000 231 -1.6892 2.00000 232 -1.6842 2.00000 233 -1.6766 2.00000 234 -1.6243 2.00000 235 -1.5709 2.00000 236 -1.5596 2.00000 237 -1.4633 2.00000 238 -1.4593 2.00000 239 -1.4566 2.00000 240 -1.3930 2.00000 241 -1.3735 2.00000 242 -1.3306 2.00000 243 -1.3269 2.00000 244 -1.3212 2.00000 245 -1.2925 2.00000 246 -1.2916 2.00000 247 -1.2404 2.00000 248 -1.2244 2.00000 249 -1.2171 2.00000 250 -1.1956 2.00000 251 -1.1802 2.00000 252 -1.1499 2.00000 253 -1.1480 2.00000 254 -1.1311 2.00000 255 -1.0963 2.00000 256 -1.0807 2.00000 257 -1.0778 2.00000 258 -1.0716 2.00000 259 -1.0638 2.00000 260 -1.0532 2.00000 261 -1.0386 2.00000 262 -1.0367 2.00000 263 -0.9978 2.00000 264 -0.9791 2.00000 265 -0.9721 2.00000 266 -0.9627 2.00000 267 -0.9597 2.00000 268 -0.9260 2.00000 269 -0.8994 2.00000 270 -0.8880 2.00000 271 -0.8835 2.00000 272 -0.8699 2.00000 273 -0.8420 2.00000 274 -0.8148 2.00000 275 -0.7563 2.00000 276 -0.7418 2.00000 277 -0.7226 2.00000 278 -0.6944 2.00000 279 -0.5362 2.00000 280 -0.5228 2.00000 281 4.9723 0.00000 282 5.1250 0.00000 283 5.2044 0.00000 284 5.7368 0.00000 285 6.3218 0.00000 286 6.3750 0.00000 287 6.5856 0.00000 288 6.6653 0.00000 289 6.7673 0.00000 290 6.8198 0.00000 291 6.8532 0.00000 292 6.9000 0.00000 293 7.0245 0.00000 294 7.1085 0.00000 295 7.1232 0.00000 296 7.1397 0.00000 297 7.1630 0.00000 298 7.2073 0.00000 299 7.2478 0.00000 300 7.2883 0.00000 301 7.3442 0.00000 302 7.4982 0.00000 303 7.5022 0.00000 304 7.5520 0.00000 305 7.5878 0.00000 306 7.6204 0.00000 307 7.6562 0.00000 308 7.6592 0.00000 309 7.6734 0.00000 310 7.6887 0.00000 311 7.7604 0.00000 312 7.7654 0.00000 313 7.7917 0.00000 314 7.8244 0.00000 315 7.8438 0.00000 316 7.8881 0.00000 317 7.8946 0.00000 318 7.9038 0.00000 319 7.9040 0.00000 320 8.0125 0.00000 321 8.0257 0.00000 322 8.0780 0.00000 323 8.1671 0.00000 324 8.2023 0.00000 325 8.2104 0.00000 326 8.2413 0.00000 327 8.2547 0.00000 328 8.2559 0.00000 329 8.3580 0.00000 330 8.3835 0.00000 331 8.4064 0.00000 332 8.4375 0.00000 333 8.4429 0.00000 334 8.4970 0.00000 335 8.5088 0.00000 336 8.5095 0.00000 337 8.5370 0.00000 338 8.5637 0.00000 339 8.6090 0.00000 340 8.6127 0.00000 341 8.6494 0.00000 342 8.6594 0.00000 343 8.6977 0.00000 344 8.7837 0.00000 345 8.7952 0.00000 346 8.8082 0.00000 347 8.8296 0.00000 348 8.8574 0.00000 349 8.8856 0.00000 350 8.9502 0.00000 351 8.9731 0.00000 352 8.9783 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2717 2.00000 2 -28.2716 2.00000 3 -27.9243 2.00000 4 -27.9243 2.00000 5 -27.8309 2.00000 6 -27.8309 2.00000 7 -27.8249 2.00000 8 -27.8248 2.00000 9 -23.5802 2.00000 10 -23.5715 2.00000 11 -23.5157 2.00000 12 -23.5128 2.00000 13 -23.2846 2.00000 14 -23.2789 2.00000 15 -23.2234 2.00000 16 -23.2189 2.00000 17 -20.1009 2.00000 18 -20.0694 2.00000 19 -20.0441 2.00000 20 -19.9949 2.00000 21 -19.9519 2.00000 22 -19.9347 2.00000 23 -19.9304 2.00000 24 -19.9259 2.00000 25 -19.8522 2.00000 26 -19.8387 2.00000 27 -19.8357 2.00000 28 -19.8309 2.00000 29 -19.7461 2.00000 30 -19.7434 2.00000 31 -19.7182 2.00000 32 -19.7117 2.00000 33 -19.6976 2.00000 34 -19.6881 2.00000 35 -19.6871 2.00000 36 -19.6646 2.00000 37 -19.4348 2.00000 38 -19.4060 2.00000 39 -19.3885 2.00000 40 -19.3840 2.00000 41 -19.3415 2.00000 42 -19.3411 2.00000 43 -19.3277 2.00000 44 -19.3230 2.00000 45 -19.3033 2.00000 46 -19.2961 2.00000 47 -19.2545 2.00000 48 -19.2412 2.00000 49 -19.2256 2.00000 50 -19.1834 2.00000 51 -19.1277 2.00000 52 -19.1151 2.00000 53 -19.1092 2.00000 54 -19.0933 2.00000 55 -19.0508 2.00000 56 -19.0503 2.00000 57 -19.0434 2.00000 58 -19.0273 2.00000 59 -18.9930 2.00000 60 -18.9720 2.00000 61 -18.9358 2.00000 62 -18.9107 2.00000 63 -13.5502 2.00000 64 -13.5496 2.00000 65 -13.0103 2.00000 66 -13.0049 2.00000 67 -12.9446 2.00000 68 -12.9436 2.00000 69 -12.8742 2.00000 70 -12.8695 2.00000 71 -11.7731 2.00000 72 -11.7725 2.00000 73 -11.7710 2.00000 74 -11.7694 2.00000 75 -11.7473 2.00000 76 -11.7468 2.00000 77 -11.4569 2.00000 78 -11.4532 2.00000 79 -11.4280 2.00000 80 -11.4237 2.00000 81 -11.4199 2.00000 82 -11.4180 2.00000 83 -11.4027 2.00000 84 -11.3980 2.00000 85 -11.3732 2.00000 86 -11.3696 2.00000 87 -11.3449 2.00000 88 -11.3405 2.00000 89 -11.3170 2.00000 90 -11.3149 2.00000 91 -11.3149 2.00000 92 -11.3134 2.00000 93 -11.3033 2.00000 94 -11.3012 2.00000 95 -9.5752 2.00000 96 -9.3915 2.00000 97 -9.3697 2.00000 98 -9.3212 2.00000 99 -9.1997 2.00000 100 -9.1220 2.00000 101 -9.0997 2.00000 102 -8.9421 2.00000 103 -8.0871 2.00000 104 -8.0729 2.00000 105 -7.9973 2.00000 106 -7.8881 2.00000 107 -7.8776 2.00000 108 -7.8548 2.00000 109 -7.7911 2.00000 110 -7.7635 2.00000 111 -7.7429 2.00000 112 -7.7016 2.00000 113 -7.6691 2.00000 114 -7.6612 2.00000 115 -7.6397 2.00000 116 -7.6010 2.00000 117 -7.5577 2.00000 118 -7.5452 2.00000 119 -7.4914 2.00000 120 -7.4795 2.00000 121 -7.4507 2.00000 122 -7.3403 2.00000 123 -7.3355 2.00000 124 -7.2624 2.00000 125 -7.2231 2.00000 126 -7.1297 2.00000 127 -7.0539 2.00000 128 -7.0429 2.00000 129 -6.8975 2.00000 130 -6.8929 2.00000 131 -6.8486 2.00000 132 -6.8078 2.00000 133 -6.7318 2.00000 134 -6.7302 2.00000 135 -6.7034 2.00000 136 -6.6718 2.00000 137 -6.5536 2.00000 138 -6.5283 2.00000 139 -6.5098 2.00000 140 -6.4653 2.00000 141 -6.4506 2.00000 142 -6.3387 2.00000 143 -6.3323 2.00000 144 -6.3008 2.00000 145 -6.1217 2.00000 146 -6.1117 2.00000 147 -5.9244 2.00000 148 -5.8869 2.00000 149 -5.5407 2.00000 150 -5.4727 2.00000 151 -5.3379 2.00000 152 -5.3190 2.00000 153 -5.1595 2.00000 154 -5.0860 2.00000 155 -5.0394 2.00000 156 -5.0060 2.00000 157 -4.9909 2.00000 158 -4.8433 2.00000 159 -4.7425 2.00000 160 -4.7051 2.00000 161 -4.6984 2.00000 162 -4.6533 2.00000 163 -4.6340 2.00000 164 -4.5426 2.00000 165 -4.4956 2.00000 166 -4.4608 2.00000 167 -4.4257 2.00000 168 -4.3988 2.00000 169 -3.9389 2.00000 170 -3.9326 2.00000 171 -3.8878 2.00000 172 -3.7825 2.00000 173 -3.7610 2.00000 174 -3.7416 2.00000 175 -3.6453 2.00000 176 -3.6245 2.00000 177 -3.5606 2.00000 178 -3.4967 2.00000 179 -3.4911 2.00000 180 -3.4821 2.00000 181 -3.4785 2.00000 182 -3.4033 2.00000 183 -3.3812 2.00000 184 -3.3749 2.00000 185 -3.3467 2.00000 186 -3.3383 2.00000 187 -3.3060 2.00000 188 -3.2915 2.00000 189 -3.2914 2.00000 190 -3.2435 2.00000 191 -3.2314 2.00000 192 -3.2148 2.00000 193 -3.1747 2.00000 194 -3.1214 2.00000 195 -3.1092 2.00000 196 -3.0672 2.00000 197 -3.0420 2.00000 198 -3.0344 2.00000 199 -2.9775 2.00000 200 -2.9498 2.00000 201 -2.9051 2.00000 202 -2.8269 2.00000 203 -2.8191 2.00000 204 -2.8071 2.00000 205 -2.7899 2.00000 206 -2.7832 2.00000 207 -2.7184 2.00000 208 -2.7031 2.00000 209 -2.5716 2.00000 210 -2.5554 2.00000 211 -2.4671 2.00000 212 -2.4277 2.00000 213 -2.4225 2.00000 214 -2.3929 2.00000 215 -2.3718 2.00000 216 -2.3515 2.00000 217 -2.3209 2.00000 218 -2.1886 2.00000 219 -2.1836 2.00000 220 -2.1605 2.00000 221 -2.1233 2.00000 222 -2.1000 2.00000 223 -2.0594 2.00000 224 -1.9826 2.00000 225 -1.9646 2.00000 226 -1.9633 2.00000 227 -1.9601 2.00000 228 -1.9503 2.00000 229 -1.6960 2.00000 230 -1.6879 2.00000 231 -1.6814 2.00000 232 -1.6796 2.00000 233 -1.6723 2.00000 234 -1.6439 2.00000 235 -1.5887 2.00000 236 -1.5786 2.00000 237 -1.4959 2.00000 238 -1.4529 2.00000 239 -1.4480 2.00000 240 -1.3704 2.00000 241 -1.3556 2.00000 242 -1.3363 2.00000 243 -1.3250 2.00000 244 -1.3103 2.00000 245 -1.3089 2.00000 246 -1.2748 2.00000 247 -1.2409 2.00000 248 -1.2316 2.00000 249 -1.2283 2.00000 250 -1.1827 2.00000 251 -1.1637 2.00000 252 -1.1430 2.00000 253 -1.1398 2.00000 254 -1.1182 2.00000 255 -1.1104 2.00000 256 -1.0924 2.00000 257 -1.0871 2.00000 258 -1.0861 2.00000 259 -1.0776 2.00000 260 -1.0483 2.00000 261 -1.0375 2.00000 262 -1.0266 2.00000 263 -1.0137 2.00000 264 -1.0076 2.00000 265 -0.9929 2.00000 266 -0.9883 2.00000 267 -0.9480 2.00000 268 -0.9311 2.00000 269 -0.9281 2.00000 270 -0.8977 2.00000 271 -0.8872 2.00000 272 -0.8453 2.00000 273 -0.8411 2.00000 274 -0.8336 2.00000 275 -0.7703 2.00000 276 -0.7338 2.00000 277 -0.7319 2.00000 278 -0.7221 2.00000 279 -0.5348 2.00000 280 -0.5132 2.00000 281 4.9920 0.00000 282 5.2007 0.00000 283 5.9519 0.00000 284 5.9826 0.00000 285 6.0684 0.00000 286 6.2004 0.00000 287 6.3512 0.00000 288 6.5352 0.00000 289 6.5389 0.00000 290 6.5943 0.00000 291 6.7870 0.00000 292 6.8045 0.00000 293 6.8306 0.00000 294 6.9379 0.00000 295 7.0670 0.00000 296 7.0870 0.00000 297 7.1457 0.00000 298 7.1518 0.00000 299 7.1797 0.00000 300 7.3239 0.00000 301 7.3738 0.00000 302 7.4150 0.00000 303 7.4788 0.00000 304 7.5246 0.00000 305 7.5696 0.00000 306 7.5750 0.00000 307 7.6317 0.00000 308 7.6594 0.00000 309 7.7168 0.00000 310 7.7909 0.00000 311 7.8064 0.00000 312 7.8202 0.00000 313 7.8299 0.00000 314 7.8568 0.00000 315 7.8790 0.00000 316 7.9218 0.00000 317 7.9837 0.00000 318 8.0292 0.00000 319 8.0342 0.00000 320 8.0631 0.00000 321 8.1257 0.00000 322 8.1348 0.00000 323 8.1893 0.00000 324 8.1893 0.00000 325 8.2625 0.00000 326 8.2714 0.00000 327 8.3029 0.00000 328 8.3371 0.00000 329 8.3602 0.00000 330 8.3633 0.00000 331 8.3712 0.00000 332 8.4773 0.00000 333 8.5201 0.00000 334 8.5378 0.00000 335 8.5478 0.00000 336 8.5815 0.00000 337 8.5882 0.00000 338 8.6439 0.00000 339 8.6455 0.00000 340 8.6620 0.00000 341 8.6775 0.00000 342 8.7208 0.00000 343 8.7263 0.00000 344 8.7416 0.00000 345 8.8335 0.00000 346 8.8370 0.00000 347 8.8643 0.00000 348 8.8657 0.00000 349 8.9021 0.00000 350 8.9237 0.00000 351 8.9752 0.00000 352 8.9872 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2717 2.00000 2 -28.2717 2.00000 3 -27.9243 2.00000 4 -27.9243 2.00000 5 -27.8309 2.00000 6 -27.8309 2.00000 7 -27.8249 2.00000 8 -27.8249 2.00000 9 -23.5795 2.00000 10 -23.5722 2.00000 11 -23.5165 2.00000 12 -23.5120 2.00000 13 -23.2850 2.00000 14 -23.2785 2.00000 15 -23.2230 2.00000 16 -23.2193 2.00000 17 -20.1005 2.00000 18 -20.0694 2.00000 19 -20.0447 2.00000 20 -19.9950 2.00000 21 -19.9480 2.00000 22 -19.9341 2.00000 23 -19.9316 2.00000 24 -19.9292 2.00000 25 -19.8465 2.00000 26 -19.8420 2.00000 27 -19.8351 2.00000 28 -19.8343 2.00000 29 -19.7450 2.00000 30 -19.7449 2.00000 31 -19.7152 2.00000 32 -19.7150 2.00000 33 -19.6933 2.00000 34 -19.6920 2.00000 35 -19.6870 2.00000 36 -19.6636 2.00000 37 -19.4329 2.00000 38 -19.4061 2.00000 39 -19.3909 2.00000 40 -19.3844 2.00000 41 -19.3456 2.00000 42 -19.3369 2.00000 43 -19.3259 2.00000 44 -19.3252 2.00000 45 -19.3029 2.00000 46 -19.2954 2.00000 47 -19.2604 2.00000 48 -19.2370 2.00000 49 -19.2185 2.00000 50 -19.1888 2.00000 51 -19.1282 2.00000 52 -19.1147 2.00000 53 -19.1097 2.00000 54 -19.0927 2.00000 55 -19.0518 2.00000 56 -19.0494 2.00000 57 -19.0439 2.00000 58 -19.0266 2.00000 59 -18.9932 2.00000 60 -18.9718 2.00000 61 -18.9356 2.00000 62 -18.9110 2.00000 63 -13.5500 2.00000 64 -13.5498 2.00000 65 -13.0079 2.00000 66 -13.0075 2.00000 67 -12.9443 2.00000 68 -12.9439 2.00000 69 -12.8718 2.00000 70 -12.8716 2.00000 71 -11.7731 2.00000 72 -11.7727 2.00000 73 -11.7704 2.00000 74 -11.7699 2.00000 75 -11.7471 2.00000 76 -11.7469 2.00000 77 -11.4552 2.00000 78 -11.4552 2.00000 79 -11.4274 2.00000 80 -11.4271 2.00000 81 -11.4170 2.00000 82 -11.4168 2.00000 83 -11.4013 2.00000 84 -11.4011 2.00000 85 -11.3713 2.00000 86 -11.3712 2.00000 87 -11.3427 2.00000 88 -11.3426 2.00000 89 -11.3161 2.00000 90 -11.3159 2.00000 91 -11.3143 2.00000 92 -11.3142 2.00000 93 -11.3022 2.00000 94 -11.3021 2.00000 95 -9.5752 2.00000 96 -9.3909 2.00000 97 -9.3687 2.00000 98 -9.3143 2.00000 99 -9.2015 2.00000 100 -9.1303 2.00000 101 -9.1025 2.00000 102 -8.9372 2.00000 103 -8.0873 2.00000 104 -8.0711 2.00000 105 -7.9999 2.00000 106 -7.8936 2.00000 107 -7.8802 2.00000 108 -7.8223 2.00000 109 -7.7959 2.00000 110 -7.7702 2.00000 111 -7.7611 2.00000 112 -7.7360 2.00000 113 -7.6781 2.00000 114 -7.6278 2.00000 115 -7.6139 2.00000 116 -7.5884 2.00000 117 -7.5696 2.00000 118 -7.5469 2.00000 119 -7.4974 2.00000 120 -7.4753 2.00000 121 -7.4397 2.00000 122 -7.3468 2.00000 123 -7.3417 2.00000 124 -7.2646 2.00000 125 -7.2319 2.00000 126 -7.1224 2.00000 127 -7.0569 2.00000 128 -7.0389 2.00000 129 -6.9133 2.00000 130 -6.8788 2.00000 131 -6.8469 2.00000 132 -6.8139 2.00000 133 -6.7371 2.00000 134 -6.7151 2.00000 135 -6.7025 2.00000 136 -6.7012 2.00000 137 -6.5416 2.00000 138 -6.5152 2.00000 139 -6.4906 2.00000 140 -6.4854 2.00000 141 -6.4476 2.00000 142 -6.3388 2.00000 143 -6.3217 2.00000 144 -6.3181 2.00000 145 -6.1229 2.00000 146 -6.1093 2.00000 147 -5.9151 2.00000 148 -5.8969 2.00000 149 -5.5172 2.00000 150 -5.4833 2.00000 151 -5.3434 2.00000 152 -5.3354 2.00000 153 -5.1249 2.00000 154 -5.1212 2.00000 155 -5.0497 2.00000 156 -5.0083 2.00000 157 -4.9192 2.00000 158 -4.9056 2.00000 159 -4.7144 2.00000 160 -4.7033 2.00000 161 -4.6915 2.00000 162 -4.6692 2.00000 163 -4.5986 2.00000 164 -4.5914 2.00000 165 -4.4954 2.00000 166 -4.4659 2.00000 167 -4.4300 2.00000 168 -4.3949 2.00000 169 -3.9431 2.00000 170 -3.9413 2.00000 171 -3.8756 2.00000 172 -3.7660 2.00000 173 -3.7614 2.00000 174 -3.7491 2.00000 175 -3.6521 2.00000 176 -3.6137 2.00000 177 -3.5474 2.00000 178 -3.5088 2.00000 179 -3.4974 2.00000 180 -3.4913 2.00000 181 -3.4844 2.00000 182 -3.3936 2.00000 183 -3.3817 2.00000 184 -3.3807 2.00000 185 -3.3527 2.00000 186 -3.3239 2.00000 187 -3.3212 2.00000 188 -3.2896 2.00000 189 -3.2664 2.00000 190 -3.2444 2.00000 191 -3.2295 2.00000 192 -3.2086 2.00000 193 -3.1843 2.00000 194 -3.0998 2.00000 195 -3.0980 2.00000 196 -3.0905 2.00000 197 -3.0292 2.00000 198 -3.0211 2.00000 199 -2.9581 2.00000 200 -2.9535 2.00000 201 -2.9007 2.00000 202 -2.8915 2.00000 203 -2.8253 2.00000 204 -2.8079 2.00000 205 -2.7882 2.00000 206 -2.7625 2.00000 207 -2.7240 2.00000 208 -2.7137 2.00000 209 -2.5652 2.00000 210 -2.5369 2.00000 211 -2.4612 2.00000 212 -2.4387 2.00000 213 -2.4046 2.00000 214 -2.3991 2.00000 215 -2.3791 2.00000 216 -2.3440 2.00000 217 -2.3253 2.00000 218 -2.2122 2.00000 219 -2.1943 2.00000 220 -2.1376 2.00000 221 -2.1156 2.00000 222 -2.1024 2.00000 223 -2.0661 2.00000 224 -1.9815 2.00000 225 -1.9786 2.00000 226 -1.9716 2.00000 227 -1.9662 2.00000 228 -1.9424 2.00000 229 -1.7026 2.00000 230 -1.6834 2.00000 231 -1.6788 2.00000 232 -1.6760 2.00000 233 -1.6602 2.00000 234 -1.6417 2.00000 235 -1.5949 2.00000 236 -1.5660 2.00000 237 -1.5060 2.00000 238 -1.4496 2.00000 239 -1.4489 2.00000 240 -1.3745 2.00000 241 -1.3575 2.00000 242 -1.3351 2.00000 243 -1.3225 2.00000 244 -1.3126 2.00000 245 -1.3034 2.00000 246 -1.2771 2.00000 247 -1.2694 2.00000 248 -1.2301 2.00000 249 -1.1990 2.00000 250 -1.1778 2.00000 251 -1.1738 2.00000 252 -1.1615 2.00000 253 -1.1467 2.00000 254 -1.1380 2.00000 255 -1.1276 2.00000 256 -1.0890 2.00000 257 -1.0845 2.00000 258 -1.0588 2.00000 259 -1.0480 2.00000 260 -1.0446 2.00000 261 -1.0187 2.00000 262 -1.0064 2.00000 263 -0.9985 2.00000 264 -0.9967 2.00000 265 -0.9933 2.00000 266 -0.9824 2.00000 267 -0.9811 2.00000 268 -0.9559 2.00000 269 -0.9139 2.00000 270 -0.9049 2.00000 271 -0.8796 2.00000 272 -0.8756 2.00000 273 -0.8364 2.00000 274 -0.8358 2.00000 275 -0.7986 2.00000 276 -0.7410 2.00000 277 -0.7270 2.00000 278 -0.6836 2.00000 279 -0.5361 2.00000 280 -0.5273 2.00000 281 5.1664 0.00000 282 5.4576 0.00000 283 5.5240 0.00000 284 5.6028 0.00000 285 6.1317 0.00000 286 6.1861 0.00000 287 6.3691 0.00000 288 6.5181 0.00000 289 6.5364 0.00000 290 6.6449 0.00000 291 6.8303 0.00000 292 6.8494 0.00000 293 6.9671 0.00000 294 7.0864 0.00000 295 7.1029 0.00000 296 7.1123 0.00000 297 7.1483 0.00000 298 7.2412 0.00000 299 7.2738 0.00000 300 7.2925 0.00000 301 7.3809 0.00000 302 7.4060 0.00000 303 7.4171 0.00000 304 7.5599 0.00000 305 7.5744 0.00000 306 7.5828 0.00000 307 7.6573 0.00000 308 7.6588 0.00000 309 7.6699 0.00000 310 7.7042 0.00000 311 7.7691 0.00000 312 7.8205 0.00000 313 7.8249 0.00000 314 7.8556 0.00000 315 7.9020 0.00000 316 7.9398 0.00000 317 7.9546 0.00000 318 7.9637 0.00000 319 8.0221 0.00000 320 8.0531 0.00000 321 8.0971 0.00000 322 8.1578 0.00000 323 8.1930 0.00000 324 8.1931 0.00000 325 8.2242 0.00000 326 8.2643 0.00000 327 8.2782 0.00000 328 8.2943 0.00000 329 8.3455 0.00000 330 8.3649 0.00000 331 8.3969 0.00000 332 8.4017 0.00000 333 8.4193 0.00000 334 8.4984 0.00000 335 8.5294 0.00000 336 8.5648 0.00000 337 8.5933 0.00000 338 8.6106 0.00000 339 8.6260 0.00000 340 8.6769 0.00000 341 8.6936 0.00000 342 8.7400 0.00000 343 8.7872 0.00000 344 8.8197 0.00000 345 8.8375 0.00000 346 8.8588 0.00000 347 8.9014 0.00000 348 8.9136 0.00000 349 8.9369 0.00000 350 8.9679 0.00000 351 8.9781 0.00000 352 9.0100 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2717 2.00000 2 -28.2717 2.00000 3 -27.9243 2.00000 4 -27.9243 2.00000 5 -27.8309 2.00000 6 -27.8309 2.00000 7 -27.8249 2.00000 8 -27.8248 2.00000 9 -23.5787 2.00000 10 -23.5730 2.00000 11 -23.5173 2.00000 12 -23.5112 2.00000 13 -23.2854 2.00000 14 -23.2781 2.00000 15 -23.2225 2.00000 16 -23.2198 2.00000 17 -20.1006 2.00000 18 -20.0696 2.00000 19 -20.0445 2.00000 20 -19.9933 2.00000 21 -19.9431 2.00000 22 -19.9376 2.00000 23 -19.9340 2.00000 24 -19.9306 2.00000 25 -19.8437 2.00000 26 -19.8421 2.00000 27 -19.8360 2.00000 28 -19.8351 2.00000 29 -19.7465 2.00000 30 -19.7438 2.00000 31 -19.7172 2.00000 32 -19.7127 2.00000 33 -19.6948 2.00000 34 -19.6900 2.00000 35 -19.6886 2.00000 36 -19.6626 2.00000 37 -19.4309 2.00000 38 -19.4063 2.00000 39 -19.3929 2.00000 40 -19.3847 2.00000 41 -19.3504 2.00000 42 -19.3326 2.00000 43 -19.3275 2.00000 44 -19.3236 2.00000 45 -19.3026 2.00000 46 -19.2948 2.00000 47 -19.2659 2.00000 48 -19.2296 2.00000 49 -19.2157 2.00000 50 -19.1924 2.00000 51 -19.1288 2.00000 52 -19.1150 2.00000 53 -19.1101 2.00000 54 -19.0925 2.00000 55 -19.0528 2.00000 56 -19.0483 2.00000 57 -19.0445 2.00000 58 -19.0259 2.00000 59 -18.9932 2.00000 60 -18.9716 2.00000 61 -18.9356 2.00000 62 -18.9112 2.00000 63 -13.5503 2.00000 64 -13.5495 2.00000 65 -13.0100 2.00000 66 -13.0053 2.00000 67 -12.9450 2.00000 68 -12.9430 2.00000 69 -12.8742 2.00000 70 -12.8693 2.00000 71 -11.7730 2.00000 72 -11.7728 2.00000 73 -11.7716 2.00000 74 -11.7688 2.00000 75 -11.7472 2.00000 76 -11.7469 2.00000 77 -11.4568 2.00000 78 -11.4533 2.00000 79 -11.4276 2.00000 80 -11.4244 2.00000 81 -11.4205 2.00000 82 -11.4175 2.00000 83 -11.4035 2.00000 84 -11.3974 2.00000 85 -11.3728 2.00000 86 -11.3704 2.00000 87 -11.3452 2.00000 88 -11.3402 2.00000 89 -11.3172 2.00000 90 -11.3155 2.00000 91 -11.3145 2.00000 92 -11.3131 2.00000 93 -11.3032 2.00000 94 -11.3011 2.00000 95 -9.5749 2.00000 96 -9.3901 2.00000 97 -9.3681 2.00000 98 -9.3063 2.00000 99 -9.2059 2.00000 100 -9.1336 2.00000 101 -9.1088 2.00000 102 -8.9325 2.00000 103 -8.0884 2.00000 104 -8.0699 2.00000 105 -8.0027 2.00000 106 -7.9017 2.00000 107 -7.8673 2.00000 108 -7.8095 2.00000 109 -7.8017 2.00000 110 -7.7988 2.00000 111 -7.7582 2.00000 112 -7.7010 2.00000 113 -7.6816 2.00000 114 -7.6587 2.00000 115 -7.6195 2.00000 116 -7.5915 2.00000 117 -7.5418 2.00000 118 -7.5275 2.00000 119 -7.5013 2.00000 120 -7.4761 2.00000 121 -7.4416 2.00000 122 -7.3681 2.00000 123 -7.3380 2.00000 124 -7.2788 2.00000 125 -7.2206 2.00000 126 -7.1149 2.00000 127 -7.0558 2.00000 128 -7.0275 2.00000 129 -6.9124 2.00000 130 -6.9017 2.00000 131 -6.8409 2.00000 132 -6.7802 2.00000 133 -6.7710 2.00000 134 -6.7636 2.00000 135 -6.7014 2.00000 136 -6.6660 2.00000 137 -6.5205 2.00000 138 -6.5115 2.00000 139 -6.4949 2.00000 140 -6.4886 2.00000 141 -6.4465 2.00000 142 -6.3428 2.00000 143 -6.3380 2.00000 144 -6.3013 2.00000 145 -6.1357 2.00000 146 -6.0933 2.00000 147 -5.9087 2.00000 148 -5.9085 2.00000 149 -5.5351 2.00000 150 -5.4267 2.00000 151 -5.3784 2.00000 152 -5.3324 2.00000 153 -5.1430 2.00000 154 -5.1095 2.00000 155 -5.0514 2.00000 156 -5.0021 2.00000 157 -4.9805 2.00000 158 -4.8401 2.00000 159 -4.7117 2.00000 160 -4.6984 2.00000 161 -4.6913 2.00000 162 -4.6762 2.00000 163 -4.6335 2.00000 164 -4.5745 2.00000 165 -4.4885 2.00000 166 -4.4735 2.00000 167 -4.4267 2.00000 168 -4.4001 2.00000 169 -3.9439 2.00000 170 -3.9337 2.00000 171 -3.8913 2.00000 172 -3.7856 2.00000 173 -3.7551 2.00000 174 -3.7215 2.00000 175 -3.6386 2.00000 176 -3.6009 2.00000 177 -3.5337 2.00000 178 -3.5297 2.00000 179 -3.5117 2.00000 180 -3.5002 2.00000 181 -3.4607 2.00000 182 -3.4264 2.00000 183 -3.3932 2.00000 184 -3.3628 2.00000 185 -3.3209 2.00000 186 -3.3188 2.00000 187 -3.3163 2.00000 188 -3.2830 2.00000 189 -3.2698 2.00000 190 -3.2464 2.00000 191 -3.2425 2.00000 192 -3.2033 2.00000 193 -3.1849 2.00000 194 -3.1205 2.00000 195 -3.1151 2.00000 196 -3.0969 2.00000 197 -3.0276 2.00000 198 -2.9991 2.00000 199 -2.9723 2.00000 200 -2.9396 2.00000 201 -2.8892 2.00000 202 -2.8853 2.00000 203 -2.8391 2.00000 204 -2.8132 2.00000 205 -2.7868 2.00000 206 -2.7423 2.00000 207 -2.7205 2.00000 208 -2.7078 2.00000 209 -2.6002 2.00000 210 -2.5191 2.00000 211 -2.4602 2.00000 212 -2.4364 2.00000 213 -2.4171 2.00000 214 -2.3887 2.00000 215 -2.3644 2.00000 216 -2.3575 2.00000 217 -2.3263 2.00000 218 -2.2020 2.00000 219 -2.1848 2.00000 220 -2.1485 2.00000 221 -2.1236 2.00000 222 -2.1141 2.00000 223 -2.0683 2.00000 224 -2.0051 2.00000 225 -1.9707 2.00000 226 -1.9636 2.00000 227 -1.9588 2.00000 228 -1.9568 2.00000 229 -1.7002 2.00000 230 -1.6880 2.00000 231 -1.6761 2.00000 232 -1.6720 2.00000 233 -1.6481 2.00000 234 -1.6418 2.00000 235 -1.5861 2.00000 236 -1.5669 2.00000 237 -1.4933 2.00000 238 -1.4542 2.00000 239 -1.4461 2.00000 240 -1.4070 2.00000 241 -1.3575 2.00000 242 -1.3419 2.00000 243 -1.3365 2.00000 244 -1.3306 2.00000 245 -1.3090 2.00000 246 -1.2996 2.00000 247 -1.2368 2.00000 248 -1.2325 2.00000 249 -1.1863 2.00000 250 -1.1771 2.00000 251 -1.1655 2.00000 252 -1.1590 2.00000 253 -1.1299 2.00000 254 -1.1122 2.00000 255 -1.1004 2.00000 256 -1.0813 2.00000 257 -1.0801 2.00000 258 -1.0772 2.00000 259 -1.0713 2.00000 260 -1.0516 2.00000 261 -1.0343 2.00000 262 -1.0241 2.00000 263 -1.0117 2.00000 264 -0.9954 2.00000 265 -0.9888 2.00000 266 -0.9723 2.00000 267 -0.9550 2.00000 268 -0.9379 2.00000 269 -0.9162 2.00000 270 -0.9068 2.00000 271 -0.8853 2.00000 272 -0.8781 2.00000 273 -0.8375 2.00000 274 -0.8351 2.00000 275 -0.8137 2.00000 276 -0.7504 2.00000 277 -0.7207 2.00000 278 -0.6885 2.00000 279 -0.5276 2.00000 280 -0.5263 2.00000 281 5.2587 0.00000 282 5.4665 0.00000 283 5.6847 0.00000 284 5.7209 0.00000 285 5.7973 0.00000 286 5.9256 0.00000 287 6.1328 0.00000 288 6.4210 0.00000 289 6.7416 0.00000 290 6.7647 0.00000 291 6.8916 0.00000 292 7.0049 0.00000 293 7.0233 0.00000 294 7.0990 0.00000 295 7.1123 0.00000 296 7.1378 0.00000 297 7.1669 0.00000 298 7.2083 0.00000 299 7.2525 0.00000 300 7.3460 0.00000 301 7.3850 0.00000 302 7.4761 0.00000 303 7.5279 0.00000 304 7.5304 0.00000 305 7.5477 0.00000 306 7.6084 0.00000 307 7.6427 0.00000 308 7.6614 0.00000 309 7.6743 0.00000 310 7.7751 0.00000 311 7.7800 0.00000 312 7.7929 0.00000 313 7.7973 0.00000 314 7.8756 0.00000 315 7.8821 0.00000 316 7.9129 0.00000 317 7.9627 0.00000 318 7.9988 0.00000 319 8.0036 0.00000 320 8.0241 0.00000 321 8.0608 0.00000 322 8.0968 0.00000 323 8.1229 0.00000 324 8.1633 0.00000 325 8.2031 0.00000 326 8.2181 0.00000 327 8.2321 0.00000 328 8.3005 0.00000 329 8.3370 0.00000 330 8.3718 0.00000 331 8.3926 0.00000 332 8.4273 0.00000 333 8.4595 0.00000 334 8.5101 0.00000 335 8.5323 0.00000 336 8.5419 0.00000 337 8.5870 0.00000 338 8.5974 0.00000 339 8.6389 0.00000 340 8.6450 0.00000 341 8.6867 0.00000 342 8.6933 0.00000 343 8.7166 0.00000 344 8.8146 0.00000 345 8.8206 0.00000 346 8.9025 0.00000 347 8.9240 0.00000 348 8.9341 0.00000 349 8.9880 0.00000 350 8.9918 0.00000 351 9.0258 0.00000 352 9.0350 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.117 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.802 -0.000 -0.000 -16.553 -0.000 -0.000 -0.000 -0.001 -0.000 -16.804 0.000 -0.000 -16.556 0.000 -0.001 -0.001 -0.000 0.000 -16.803 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.556 0.000 -0.000 -16.304 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.022 0.000 0.011 0.023 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.065 0.010 0.000 -0.057 0.002 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.193 0.000 0.000 -1.191 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.011 0.065 0.000 3.044 -0.040 0.000 -1.071 0.041 0.000 0.000 0.028 -0.013 -0.005 -0.022 0.010 0.000 -0.040 3.203 0.000 0.041 -1.211 0.000 0.000 -0.016 -0.010 -0.009 0.000 0.000 -1.191 0.000 0.000 1.202 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.011 -0.057 0.000 -1.071 0.041 0.000 1.109 -0.042 0.000 0.000 -0.023 0.013 0.004 0.023 0.002 0.000 0.041 -1.211 0.000 -0.042 1.230 0.000 0.000 0.013 0.009 0.010 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.016 0.000 -0.023 0.013 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.009 0.000 0.004 0.010 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2906666 Edisp (eV): -12.29420 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.41364 1126.41364 1126.41364 Ewald -5149.17507 -8222.45044 -7113.58839 0.00001 -0.00013 389.00117 Hartree 6052.26345 3991.66410 4423.46991 0.00001 0.00000 274.45388 E(xc) -2508.46603 -2513.32257 -2509.42381 0.00003 0.00000 1.11301 Local -9156.92873 -4246.87019 -5562.28990 0.00024 0.00002 -647.56675 n-local -683.57291 -693.30041 -682.65367 0.00276 -0.00280 -2.36305 augment 156.84833 170.86348 155.36144 -0.00062 -0.00002 -0.26495 Kinetic 10176.56854 10402.37986 10175.72813 0.06554 -0.00046 -14.44029 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99769 -14.99567 -13.73491 0.00000 -0.00000 0.45677 ------------------------------------------------------------------------------------- Total -0.04647 0.38181 -0.71757 0.00000 0.00000 0.38979 in kB -0.04857 0.39905 -0.74998 0.00000 0.00000 0.40740 external pressure = -0.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.95 direct lattice vectors reciprocal lattice vectors 19.923524898 0.000000000 -0.246394940 0.050252669 -0.062334864 0.004912062 9.961762449 8.021193402 -0.123197470 0.000000000 0.124669728 0.000000000 -0.938754670 0.000000000 9.603894806 0.001289269 0.000000000 0.104250445 length of vectors 19.925048427 12.790286639 9.649666096 0.080219040 0.124669728 0.104258417 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.103E-05 0.548E+02 0.125E+03 -.101E-04 -.551E+02 0.503E+00 0.000E+00 0.320E+00 0.221E-02 0.103E-06 -.306E-04 0.125E+03 -.103E-05 -.548E+02 -.125E+03 0.101E-04 0.551E+02 -.503E+00 0.000E+00 -.320E+00 -.221E-02 -.103E-06 0.306E-04 -.142E+03 -.305E-05 0.643E+02 0.141E+03 0.194E-04 -.645E+02 0.524E+00 0.000E+00 0.138E+00 0.837E-03 -.798E-07 0.664E-03 0.142E+03 0.305E-05 -.643E+02 -.141E+03 -.194E-04 0.645E+02 -.524E+00 0.000E+00 -.138E+00 -.837E-03 0.798E-07 -.664E-03 -.339E+02 -.729E+02 -.648E+02 0.333E+02 0.724E+02 0.653E+02 0.507E+00 0.513E+00 -.369E+00 0.249E-02 -.315E-03 -.444E-03 0.339E+02 -.729E+02 0.648E+02 -.333E+02 0.724E+02 -.653E+02 -.507E+00 0.513E+00 0.369E+00 -.249E-02 -.315E-03 0.444E-03 0.339E+02 0.729E+02 0.648E+02 -.333E+02 -.724E+02 -.653E+02 -.507E+00 -.513E+00 0.369E+00 -.249E-02 0.315E-03 0.444E-03 -.339E+02 0.729E+02 -.648E+02 0.333E+02 -.724E+02 0.653E+02 0.507E+00 -.513E+00 -.369E+00 0.249E-02 0.315E-03 -.444E-03 -.774E-12 0.185E-14 -.226E-11 0.192E-13 -.147E-13 0.122E-14 0.207E-24 0.000E+00 0.000E+00 0.135E-12 0.114E-11 -.637E-12 0.242E-13 0.517E-13 0.734E-14 -.764E-13 0.471E-13 -.572E-13 -.775E-25 0.000E+00 0.103E-24 -.773E-12 -.159E-11 -.515E-12 -.165E-13 -.177E-13 -.529E-14 0.139E-12 0.114E-12 -.349E-13 0.194E-24 0.000E+00 -.103E-24 0.263E-11 0.111E-11 -.235E-11 0.958E-12 0.317E-11 0.228E-11 0.714E-13 -.576E-13 0.215E-13 -.530E-24 0.000E+00 0.000E+00 -.711E-12 -.842E-12 -.428E-12 -.356E+00 0.165E+00 0.100E+01 0.366E+00 0.110E-02 -.131E+01 -.654E-02 -.136E+00 0.294E+00 0.303E-03 -.366E-03 0.596E-03 0.356E+00 0.165E+00 -.100E+01 -.366E+00 0.110E-02 0.131E+01 0.654E-02 -.136E+00 -.294E+00 -.303E-03 -.366E-03 -.596E-03 0.356E+00 -.165E+00 -.100E+01 -.366E+00 -.110E-02 0.131E+01 0.654E-02 0.136E+00 -.294E+00 -.303E-03 0.366E-03 -.596E-03 -.356E+00 -.165E+00 0.100E+01 0.366E+00 -.110E-02 -.131E+01 -.654E-02 0.136E+00 0.294E+00 0.303E-03 0.366E-03 0.596E-03 -.528E+02 0.599E+01 -.778E+01 0.518E+02 -.790E+01 0.819E+01 0.919E+00 0.192E+01 -.422E+00 0.264E-02 -.131E-02 0.333E-03 0.528E+02 0.599E+01 0.778E+01 -.518E+02 -.790E+01 -.819E+01 -.919E+00 0.192E+01 0.422E+00 -.264E-02 -.131E-02 -.333E-03 0.528E+02 -.599E+01 0.778E+01 -.518E+02 0.790E+01 -.819E+01 -.919E+00 -.192E+01 0.422E+00 -.264E-02 0.131E-02 -.333E-03 -.528E+02 -.599E+01 -.778E+01 0.518E+02 0.790E+01 0.819E+01 0.919E+00 -.192E+01 -.422E+00 0.264E-02 0.131E-02 0.333E-03 0.541E+02 -.675E+01 0.121E+02 -.567E+02 0.836E+01 -.120E+02 0.253E+01 -.160E+01 -.484E-01 -.215E-02 -.280E-02 -.192E-02 -.541E+02 -.675E+01 -.121E+02 0.567E+02 0.836E+01 0.120E+02 -.253E+01 -.160E+01 0.484E-01 0.215E-02 -.280E-02 0.192E-02 -.541E+02 0.675E+01 -.121E+02 0.567E+02 -.836E+01 0.120E+02 -.253E+01 0.160E+01 0.484E-01 0.215E-02 0.280E-02 0.192E-02 0.541E+02 0.675E+01 0.121E+02 -.567E+02 -.836E+01 -.120E+02 0.253E+01 0.160E+01 -.484E-01 -.215E-02 0.280E-02 -.192E-02 0.790E+01 -.566E-06 -.544E+02 -.825E+01 0.107E-04 0.546E+02 0.359E+00 -.271E-19 -.229E+00 -.233E-02 -.907E-07 0.402E-02 -.790E+01 0.566E-06 0.544E+02 0.825E+01 -.107E-04 -.546E+02 -.359E+00 0.271E-19 0.229E+00 0.233E-02 0.907E-07 -.402E-02 0.362E+02 -.818E-06 0.713E+02 -.368E+02 0.749E-05 -.718E+02 0.581E+00 0.000E+00 0.465E+00 0.491E-02 -.418E-07 0.602E-02 -.362E+02 0.818E-06 -.713E+02 0.368E+02 -.749E-05 0.718E+02 -.581E+00 0.000E+00 -.465E+00 -.491E-02 0.418E-07 -.602E-02 0.209E+02 -.819E+02 0.320E+02 -.211E+02 0.821E+02 -.324E+02 0.252E+00 -.139E+00 0.405E+00 -.185E-02 0.209E-03 -.943E-03 -.209E+02 -.819E+02 -.320E+02 0.211E+02 0.821E+02 0.324E+02 -.252E+00 -.139E+00 -.405E+00 0.185E-02 0.209E-03 0.943E-03 -.209E+02 0.819E+02 -.320E+02 0.211E+02 -.821E+02 0.324E+02 -.252E+00 0.139E+00 -.405E+00 0.185E-02 -.209E-03 0.943E-03 0.209E+02 0.819E+02 0.320E+02 -.211E+02 -.821E+02 -.324E+02 0.252E+00 0.139E+00 0.405E+00 -.185E-02 -.209E-03 -.943E-03 0.217E+02 -.230E+03 0.102E+03 -.316E+02 0.266E+03 -.122E+03 0.993E+01 -.353E+02 0.204E+02 0.118E-02 -.382E-02 0.599E-03 -.217E+02 -.230E+03 -.102E+03 0.316E+02 0.266E+03 0.122E+03 -.993E+01 -.353E+02 -.204E+02 -.118E-02 -.382E-02 -.599E-03 -.217E+02 0.230E+03 -.102E+03 0.316E+02 -.266E+03 0.122E+03 -.993E+01 0.353E+02 -.204E+02 -.118E-02 0.382E-02 -.599E-03 0.217E+02 0.230E+03 0.102E+03 -.316E+02 -.266E+03 -.122E+03 0.993E+01 0.353E+02 0.204E+02 0.118E-02 0.382E-02 0.599E-03 0.113E+02 0.235E+03 0.112E+03 -.197E+02 -.271E+03 -.134E+03 0.843E+01 0.360E+02 0.224E+02 0.139E-02 0.650E-03 0.271E-02 -.113E+02 0.235E+03 -.112E+03 0.197E+02 -.271E+03 0.134E+03 -.843E+01 0.360E+02 -.224E+02 -.139E-02 0.650E-03 -.271E-02 -.113E+02 -.235E+03 -.112E+03 0.197E+02 0.271E+03 0.134E+03 -.843E+01 -.360E+02 -.224E+02 -.139E-02 -.650E-03 -.271E-02 0.113E+02 -.235E+03 0.112E+03 -.197E+02 0.271E+03 -.134E+03 0.843E+01 -.360E+02 0.224E+02 0.139E-02 -.650E-03 0.271E-02 0.364E+02 0.169E+02 -.234E+03 -.507E+02 -.189E+02 0.275E+03 0.144E+02 0.202E+01 -.409E+02 0.113E-02 -.501E-03 -.141E-02 -.364E+02 0.169E+02 0.234E+03 0.507E+02 -.189E+02 -.275E+03 -.144E+02 0.202E+01 0.409E+02 -.113E-02 -.501E-03 0.141E-02 -.364E+02 -.169E+02 0.234E+03 0.507E+02 0.189E+02 -.275E+03 -.144E+02 -.202E+01 0.409E+02 -.113E-02 0.501E-03 0.141E-02 0.364E+02 -.169E+02 -.234E+03 -.507E+02 0.189E+02 0.275E+03 0.144E+02 -.202E+01 -.409E+02 0.113E-02 0.501E-03 -.141E-02 -.117E+02 -.204E+03 0.981E+02 0.324E+01 0.238E+03 -.114E+03 0.853E+01 -.340E+02 0.163E+02 0.252E-02 -.578E-02 0.245E-02 0.117E+02 -.204E+03 -.981E+02 -.324E+01 0.238E+03 0.114E+03 -.853E+01 -.340E+02 -.163E+02 -.252E-02 -.578E-02 -.245E-02 0.117E+02 0.204E+03 -.981E+02 -.324E+01 -.238E+03 0.114E+03 -.853E+01 0.340E+02 -.163E+02 -.252E-02 0.578E-02 -.245E-02 -.117E+02 0.204E+03 0.981E+02 0.324E+01 -.238E+03 -.114E+03 0.853E+01 0.340E+02 0.163E+02 0.252E-02 0.578E-02 0.245E-02 0.507E+01 0.194E+03 0.104E+03 -.154E+02 -.226E+03 -.119E+03 0.105E+02 0.319E+02 0.159E+02 0.758E-03 -.188E-03 -.609E-03 -.507E+01 0.194E+03 -.104E+03 0.154E+02 -.226E+03 0.119E+03 -.105E+02 0.319E+02 -.159E+02 -.758E-03 -.188E-03 0.609E-03 -.507E+01 -.194E+03 -.104E+03 0.154E+02 0.226E+03 0.119E+03 -.105E+02 -.319E+02 -.159E+02 -.758E-03 0.188E-03 0.609E-03 0.507E+01 -.194E+03 0.104E+03 -.154E+02 0.226E+03 -.119E+03 0.105E+02 -.319E+02 0.159E+02 0.758E-03 0.188E-03 -.609E-03 0.234E+02 -.172E+02 -.224E+03 -.360E+02 0.190E+02 0.263E+03 0.126E+02 -.182E+01 -.389E+02 -.209E-03 -.143E-02 0.513E-02 -.234E+02 -.172E+02 0.224E+03 0.360E+02 0.190E+02 -.263E+03 -.126E+02 -.182E+01 0.389E+02 0.209E-03 -.143E-02 -.513E-02 -.234E+02 0.172E+02 0.224E+03 0.360E+02 -.190E+02 -.263E+03 -.126E+02 0.182E+01 0.389E+02 0.209E-03 0.143E-02 -.513E-02 0.234E+02 0.172E+02 -.224E+03 -.360E+02 -.190E+02 0.263E+03 0.126E+02 0.182E+01 -.389E+02 -.209E-03 0.143E-02 0.513E-02 -.246E+03 -.467E+02 -.139E+02 0.287E+03 0.531E+02 0.180E+02 -.404E+02 -.635E+01 -.408E+01 -.234E-02 -.395E-03 -.918E-03 0.246E+03 -.467E+02 0.139E+02 -.287E+03 0.531E+02 -.180E+02 0.404E+02 -.635E+01 0.408E+01 0.234E-02 -.395E-03 0.918E-03 0.246E+03 0.467E+02 0.139E+02 -.287E+03 -.531E+02 -.180E+02 0.404E+02 0.635E+01 0.408E+01 0.234E-02 0.395E-03 0.918E-03 -.246E+03 0.467E+02 -.139E+02 0.287E+03 -.531E+02 0.180E+02 -.404E+02 0.635E+01 -.408E+01 -.234E-02 0.395E-03 -.918E-03 -.281E+03 0.170E+02 -.116E+01 0.328E+03 -.189E+02 0.216E+01 -.469E+02 0.192E+01 -.102E+01 0.343E-02 -.420E-03 0.395E-03 0.281E+03 0.170E+02 0.116E+01 -.328E+03 -.189E+02 -.216E+01 0.469E+02 0.192E+01 0.102E+01 -.343E-02 -.419E-03 -.395E-03 0.281E+03 -.170E+02 0.116E+01 -.328E+03 0.189E+02 -.216E+01 0.469E+02 -.192E+01 0.102E+01 -.343E-02 0.420E-03 -.395E-03 -.281E+03 -.170E+02 -.116E+01 0.328E+03 0.189E+02 0.216E+01 -.469E+02 -.192E+01 -.102E+01 0.343E-02 0.419E-03 0.395E-03 -.126E+02 0.304E-05 -.124E+03 -.247E+01 0.218E-05 0.920E+02 0.150E+02 0.000E+00 0.318E+02 -.193E-02 0.523E-07 0.147E-02 0.126E+02 -.304E-05 0.124E+03 0.247E+01 -.218E-05 -.920E+02 -.150E+02 0.000E+00 -.318E+02 0.193E-02 -.524E-07 -.147E-02 -.625E+00 0.278E-05 -.110E+03 -.374E+01 -.447E-06 0.772E+02 0.439E+01 0.000E+00 0.329E+02 0.201E-04 0.266E-07 -.398E-03 0.625E+00 -.278E-05 0.110E+03 0.374E+01 0.447E-06 -.772E+02 -.439E+01 0.000E+00 -.329E+02 -.201E-04 -.266E-07 0.398E-03 0.277E+02 0.530E+02 -.210E+01 -.320E+02 -.211E+02 -.807E+01 0.441E+01 -.319E+02 0.102E+02 -.655E-03 0.691E-03 0.481E-03 -.277E+02 0.530E+02 0.210E+01 0.320E+02 -.211E+02 0.807E+01 -.441E+01 -.319E+02 -.102E+02 0.655E-03 0.692E-03 -.481E-03 -.277E+02 -.530E+02 0.210E+01 0.320E+02 0.211E+02 0.807E+01 -.441E+01 0.319E+02 -.102E+02 0.655E-03 -.691E-03 -.481E-03 0.277E+02 -.530E+02 -.210E+01 -.320E+02 0.211E+02 -.807E+01 0.441E+01 0.319E+02 0.102E+02 -.655E-03 -.692E-03 0.481E-03 0.199E+02 -.107E+03 0.156E+03 -.551E+02 0.100E+03 -.174E+03 0.352E+02 0.677E+01 0.183E+02 0.111E-02 0.144E-03 0.698E-03 -.199E+02 -.107E+03 -.156E+03 0.551E+02 0.100E+03 0.174E+03 -.352E+02 0.677E+01 -.183E+02 -.111E-02 0.144E-03 -.698E-03 -.199E+02 0.107E+03 -.156E+03 0.551E+02 -.100E+03 0.174E+03 -.352E+02 -.677E+01 -.183E+02 -.111E-02 -.144E-03 -.698E-03 0.199E+02 0.107E+03 0.156E+03 -.551E+02 -.100E+03 -.174E+03 0.352E+02 -.677E+01 0.183E+02 0.111E-02 -.144E-03 0.698E-03 0.215E+02 0.980E+02 0.124E+03 -.581E+02 -.852E+02 -.129E+03 0.366E+02 -.128E+02 0.440E+01 0.214E-02 0.705E-03 -.397E-02 -.215E+02 0.980E+02 -.124E+03 0.581E+02 -.852E+02 0.129E+03 -.366E+02 -.128E+02 -.440E+01 -.214E-02 0.705E-03 0.397E-02 -.215E+02 -.980E+02 -.124E+03 0.581E+02 0.852E+02 0.129E+03 -.366E+02 0.128E+02 -.440E+01 -.214E-02 -.705E-03 0.397E-02 0.215E+02 -.980E+02 0.124E+03 -.581E+02 0.852E+02 -.129E+03 0.366E+02 0.128E+02 0.440E+01 0.214E-02 -.705E-03 -.397E-02 -.170E+02 0.337E+02 -.283E+02 0.386E+02 -.117E+02 0.415E+02 -.216E+02 -.220E+02 -.132E+02 0.600E-04 -.178E-02 0.101E-02 0.170E+02 0.337E+02 0.283E+02 -.386E+02 -.117E+02 -.415E+02 0.216E+02 -.220E+02 0.132E+02 -.600E-04 -.178E-02 -.101E-02 0.170E+02 -.337E+02 0.283E+02 -.386E+02 0.117E+02 -.415E+02 0.216E+02 0.220E+02 0.132E+02 -.600E-04 0.178E-02 -.101E-02 -.170E+02 -.337E+02 -.283E+02 0.386E+02 0.117E+02 0.415E+02 -.216E+02 0.220E+02 -.132E+02 0.600E-04 0.178E-02 0.101E-02 0.357E+02 0.291E-05 -.535E+02 -.642E+02 -.108E-05 0.308E+02 0.284E+02 0.000E+00 0.227E+02 0.457E-02 0.314E-07 -.252E-02 -.357E+02 -.291E-05 0.535E+02 0.642E+02 0.108E-05 -.308E+02 -.284E+02 0.000E+00 -.227E+02 -.457E-02 -.314E-07 0.252E-02 -.742E+02 0.202E-05 -.345E+02 0.821E+02 0.944E-07 0.357E+02 -.791E+01 0.212E-21 -.119E+01 -.102E-03 -.154E-07 0.903E-04 0.742E+02 -.202E-05 0.345E+02 -.821E+02 -.944E-07 -.357E+02 0.791E+01 -.212E-21 0.119E+01 0.102E-03 0.154E-07 -.903E-04 0.287E+02 0.700E-08 -.953E+02 -.325E+02 0.439E-06 0.103E+03 0.377E+01 0.529E-22 -.758E+01 0.373E-03 -.166E-07 -.313E-04 -.287E+02 -.700E-08 0.953E+02 0.325E+02 -.439E-06 -.103E+03 -.377E+01 -.529E-22 0.758E+01 -.373E-03 0.166E-07 0.313E-04 -.541E+02 0.102E-05 -.391E+02 0.609E+02 0.389E-07 0.420E+02 -.682E+01 0.000E+00 -.284E+01 -.951E-05 0.484E-08 -.219E-03 0.541E+02 -.102E-05 0.391E+02 -.609E+02 -.389E-07 -.420E+02 0.682E+01 0.000E+00 0.284E+01 0.951E-05 -.483E-08 0.219E-03 0.481E+02 -.281E-06 -.898E+02 -.532E+02 0.151E-06 0.965E+02 0.519E+01 0.212E-21 -.666E+01 -.161E-04 -.210E-09 -.775E-04 -.481E+02 0.281E-06 0.898E+02 0.532E+02 -.151E-06 -.965E+02 -.519E+01 -.212E-21 0.666E+01 0.161E-04 0.211E-09 0.775E-04 -.350E+02 0.278E+02 -.495E+02 0.393E+02 -.297E+02 0.548E+02 -.432E+01 0.194E+01 -.523E+01 -.370E-03 0.116E-03 -.423E-03 0.350E+02 0.278E+02 0.495E+02 -.393E+02 -.297E+02 -.548E+02 0.432E+01 0.194E+01 0.523E+01 0.370E-03 0.116E-03 0.423E-03 0.350E+02 -.278E+02 0.495E+02 -.393E+02 0.297E+02 -.548E+02 0.432E+01 -.194E+01 0.523E+01 0.370E-03 -.116E-03 0.423E-03 -.350E+02 -.278E+02 -.495E+02 0.393E+02 0.297E+02 0.548E+02 -.432E+01 -.194E+01 -.523E+01 -.370E-03 -.116E-03 -.423E-03 0.423E+02 0.649E+02 0.193E+02 -.466E+02 -.711E+02 -.212E+02 0.424E+01 0.609E+01 0.189E+01 -.943E-04 0.182E-04 0.288E-05 -.423E+02 0.649E+02 -.193E+02 0.466E+02 -.711E+02 0.212E+02 -.424E+01 0.609E+01 -.189E+01 0.943E-04 0.182E-04 -.288E-05 -.423E+02 -.649E+02 -.193E+02 0.466E+02 0.711E+02 0.212E+02 -.424E+01 -.609E+01 -.189E+01 0.943E-04 -.182E-04 -.288E-05 0.423E+02 -.649E+02 0.193E+02 -.466E+02 0.711E+02 -.212E+02 0.424E+01 -.609E+01 0.189E+01 -.943E-04 -.182E-04 0.288E-05 -.628E+02 -.188E+02 0.468E+02 0.698E+02 0.185E+02 -.504E+02 -.698E+01 0.337E+00 0.357E+01 0.363E-03 0.484E-04 0.776E-04 0.628E+02 -.188E+02 -.468E+02 -.698E+02 0.185E+02 0.504E+02 0.698E+01 0.337E+00 -.357E+01 -.363E-03 0.484E-04 -.776E-04 0.628E+02 0.188E+02 -.468E+02 -.698E+02 -.185E+02 0.504E+02 0.698E+01 -.337E+00 -.357E+01 -.363E-03 -.484E-04 -.776E-04 -.628E+02 0.188E+02 0.468E+02 0.698E+02 -.185E+02 -.504E+02 -.698E+01 -.337E+00 0.357E+01 0.363E-03 -.484E-04 0.776E-04 -.192E+02 -.458E+02 -.241E+02 0.205E+02 0.493E+02 0.310E+02 -.129E+01 -.355E+01 -.690E+01 0.233E-03 -.155E-03 -.121E-03 0.192E+02 -.458E+02 0.241E+02 -.205E+02 0.493E+02 -.310E+02 0.129E+01 -.355E+01 0.690E+01 -.233E-03 -.155E-03 0.121E-03 0.192E+02 0.458E+02 0.241E+02 -.205E+02 -.493E+02 -.310E+02 0.129E+01 0.355E+01 0.690E+01 -.233E-03 0.155E-03 0.121E-03 -.192E+02 0.458E+02 -.241E+02 0.205E+02 -.493E+02 0.310E+02 -.129E+01 0.355E+01 -.690E+01 0.233E-03 0.155E-03 -.121E-03 -.535E+02 0.281E+02 0.655E+02 0.592E+02 -.289E+02 -.715E+02 -.570E+01 0.733E+00 0.609E+01 0.169E-03 -.144E-03 -.269E-03 0.535E+02 0.281E+02 -.655E+02 -.592E+02 -.289E+02 0.715E+02 0.570E+01 0.733E+00 -.609E+01 -.169E-03 -.144E-03 0.269E-03 0.535E+02 -.281E+02 -.655E+02 -.592E+02 0.289E+02 0.715E+02 0.570E+01 -.733E+00 -.609E+01 -.169E-03 0.144E-03 0.269E-03 -.535E+02 -.281E+02 0.655E+02 0.592E+02 0.289E+02 -.715E+02 -.570E+01 -.733E+00 0.609E+01 0.169E-03 0.144E-03 -.269E-03 -.297E+02 0.481E+02 -.231E+02 0.322E+02 -.519E+02 0.295E+02 -.254E+01 0.380E+01 -.644E+01 0.236E-03 -.324E-03 0.873E-04 0.297E+02 0.481E+02 0.231E+02 -.322E+02 -.519E+02 -.295E+02 0.254E+01 0.380E+01 0.644E+01 -.236E-03 -.324E-03 -.873E-04 0.297E+02 -.481E+02 0.231E+02 -.322E+02 0.519E+02 -.295E+02 0.254E+01 -.380E+01 0.644E+01 -.236E-03 0.324E-03 -.873E-04 -.297E+02 -.481E+02 -.231E+02 0.322E+02 0.519E+02 0.295E+02 -.254E+01 -.380E+01 -.644E+01 0.236E-03 0.324E-03 0.873E-04 -.287E+01 0.803E+02 -.234E+01 0.358E+01 -.880E+02 0.167E+01 -.747E+00 0.770E+01 0.662E+00 -.550E-04 -.118E-03 0.123E-03 0.287E+01 0.803E+02 0.234E+01 -.358E+01 -.880E+02 -.167E+01 0.747E+00 0.770E+01 -.662E+00 0.550E-04 -.118E-03 -.123E-03 0.287E+01 -.803E+02 0.234E+01 -.358E+01 0.880E+02 -.167E+01 0.747E+00 -.770E+01 -.662E+00 0.550E-04 0.118E-03 -.123E-03 -.287E+01 -.803E+02 -.234E+01 0.358E+01 0.880E+02 0.167E+01 -.747E+00 -.770E+01 0.662E+00 -.550E-04 0.118E-03 0.123E-03 0.467E+02 -.112E+02 0.214E+02 -.535E+02 0.130E+02 -.253E+02 0.678E+01 -.183E+01 0.380E+01 -.144E-03 -.136E-03 -.337E-04 -.467E+02 -.112E+02 -.214E+02 0.535E+02 0.130E+02 0.253E+02 -.678E+01 -.183E+01 -.380E+01 0.144E-03 -.136E-03 0.337E-04 -.467E+02 0.112E+02 -.214E+02 0.535E+02 -.130E+02 0.253E+02 -.678E+01 0.183E+01 -.380E+01 0.144E-03 0.136E-03 0.337E-04 0.467E+02 0.112E+02 0.214E+02 -.535E+02 -.130E+02 -.253E+02 0.678E+01 0.183E+01 0.380E+01 -.144E-03 0.136E-03 -.337E-04 -.592E+02 -.357E-06 0.158E+02 0.663E+02 -.126E-05 -.183E+02 -.707E+01 0.000E+00 0.251E+01 0.299E-03 0.184E-07 -.157E-03 0.592E+02 0.357E-06 -.158E+02 -.663E+02 0.126E-05 0.183E+02 0.707E+01 0.000E+00 -.251E+01 -.299E-03 -.184E-07 0.157E-03 0.134E+02 -.184E-06 -.801E+02 -.138E+02 -.103E-06 0.883E+02 0.417E+00 0.000E+00 -.813E+01 0.238E-03 0.146E-07 0.684E-03 -.134E+02 0.184E-06 0.801E+02 0.138E+02 0.103E-06 -.883E+02 -.417E+00 0.000E+00 0.813E+01 -.238E-03 -.146E-07 -.684E-03 ----------------------------------------------------------------------------------------------- 0.115E-09 0.612E-10 -.320E-09 -.888E-14 0.256E-12 0.384E-12 0.178E-13 -.266E-14 0.142E-13 -.126E-10 0.180E-10 0.108E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44715 -0.00000 3.86933 -0.001806 -0.000000 -0.004222 5.53763 -0.00000 5.48817 0.001806 0.000000 0.004222 2.91811 -0.00000 8.87961 -0.000599 0.000000 0.003518 16.06666 -0.00000 0.47789 0.000599 -0.000000 -0.003518 23.02944 4.92975 7.78258 -0.011951 -0.001693 0.012586 15.87886 4.92975 1.32853 0.011951 -0.001693 -0.012586 5.91709 3.09144 1.45172 0.011951 0.001693 -0.012586 13.06768 3.09144 7.90578 -0.011951 0.001693 0.012586 9.49239 -0.00000 4.67875 0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.51150 4.01060 4.74035 0.000000 0.000000 0.000000 14.47327 4.01060 4.61715 0.000000 0.000000 0.000000 19.72569 4.01317 2.13139 0.004595 0.012767 -0.010879 19.18260 4.01317 6.97972 -0.004595 0.012767 0.010879 9.22084 4.00802 7.10292 -0.004595 -0.012767 0.010879 9.76393 4.00802 2.25458 0.004595 -0.012767 -0.010879 21.35306 5.27056 4.70098 -0.022493 0.002133 0.007881 17.55523 5.27056 4.41012 0.022493 0.002133 -0.007881 7.59347 2.75063 4.53332 0.022493 -0.002133 -0.007881 11.39130 2.75063 4.82418 -0.022493 -0.002133 0.007881 17.05633 2.75339 9.27122 0.000451 0.001473 -0.002533 21.85196 2.75339 -0.16011 -0.000451 0.001473 0.002533 11.89020 5.26780 -0.03691 -0.000451 -0.001473 0.002533 7.09457 5.26780 9.39441 0.000451 -0.001473 -0.002533 3.92551 -0.00000 2.54181 0.003539 -0.000000 0.008478 15.05926 -0.00000 6.81569 -0.003539 0.000000 -0.008478 2.24194 -0.00000 5.76870 0.004666 0.000000 0.015485 16.74283 -0.00000 3.58880 -0.004666 0.000000 -0.015485 23.45703 6.22457 0.99839 0.004962 0.002227 -0.008309 15.45126 6.22457 8.11271 -0.004962 0.002227 0.008309 5.48950 1.79663 8.23591 -0.004962 -0.002227 0.008309 13.49527 1.79663 1.12159 0.004962 -0.002227 -0.008309 20.45357 3.86252 8.56761 0.007742 0.023625 0.009145 18.45473 3.86252 0.54349 -0.007742 0.023625 -0.009145 8.49296 4.15868 0.66669 -0.007742 -0.023625 -0.009145 10.49181 4.15868 8.69081 0.007742 -0.023625 0.009145 20.95189 4.16690 3.80188 -0.011422 -0.023745 0.010821 17.95641 4.16690 5.30922 0.011422 -0.023745 -0.010821 7.99465 3.85430 5.43242 0.011422 0.023745 -0.010821 10.99012 3.85430 3.92508 -0.011422 0.023745 0.010821 20.76778 5.08070 6.04355 0.019030 -0.016247 -0.020531 18.14052 5.08070 3.06756 -0.019030 -0.016247 0.020531 8.17876 2.94049 3.19076 -0.019030 0.016247 0.020531 10.80601 2.94049 6.16674 0.019030 0.016247 -0.020531 20.90787 6.58473 4.11606 0.005251 0.038112 -0.006532 18.00043 6.58473 4.99504 -0.005251 0.038112 0.006532 8.03867 1.43646 5.11824 -0.005251 -0.038112 0.006532 10.94610 1.43646 4.23926 0.005251 -0.038112 -0.006532 20.38991 1.45354 8.86763 0.012031 -0.015349 0.012854 18.51838 1.45354 0.24347 -0.012031 -0.015349 -0.012854 8.55662 6.56766 0.36667 -0.012031 0.015349 -0.012854 10.42815 6.56766 8.99083 0.012031 0.015349 0.012854 21.31630 2.95857 1.21743 0.020831 -0.001436 -0.045317 17.59200 2.95857 7.89367 -0.020831 -0.001436 0.045317 7.63023 5.06262 8.01687 -0.020831 0.001436 0.045317 11.35454 5.06262 1.34063 0.020831 0.001436 -0.045317 22.83962 5.34278 4.80705 0.021810 -0.000953 0.015194 16.06867 5.34278 4.30405 -0.021810 -0.000953 -0.015194 6.10691 2.67842 4.42725 -0.021810 0.000953 -0.015194 12.87786 2.67842 4.93025 0.021810 0.000953 0.015194 3.39866 2.68962 0.10404 -0.022023 0.006552 0.007117 15.58611 2.68962 9.25346 0.022023 0.006552 -0.007117 25.54787 5.33158 9.13027 0.022023 -0.006552 -0.007117 13.36043 5.33158 -0.01916 -0.022023 -0.006552 0.007117 0.77455 -0.00000 1.92710 -0.049522 0.000000 0.013416 18.21022 -0.00000 7.43040 0.049522 0.000000 -0.013416 10.00545 -0.00000 6.64111 0.020914 0.000000 0.022626 8.97932 -0.00000 2.71639 -0.020914 0.000000 -0.022626 3.64888 2.73202 6.11787 0.001451 0.005046 0.013570 15.33589 2.73202 3.23963 -0.001451 0.005046 -0.013570 25.29766 5.28917 3.11643 -0.001451 -0.005046 -0.013570 13.61064 5.28917 5.99467 0.001451 -0.005046 0.013570 20.45537 5.83823 1.46993 0.003793 0.005757 -0.000208 18.45292 5.83823 7.64118 -0.003793 0.005757 0.000208 8.49116 2.18296 7.76437 -0.003793 -0.005757 0.000208 10.49361 2.18296 1.59313 0.003793 -0.005757 -0.000208 19.82334 2.17498 6.23075 0.036423 0.004044 0.005803 19.08496 2.17498 2.88035 -0.036423 0.004044 -0.005803 9.12320 5.84622 3.00355 -0.036423 -0.004044 -0.005803 9.86157 5.84622 6.35395 0.036423 -0.004044 0.005803 3.61276 3.00211 3.19121 -0.006319 0.024860 0.004759 15.37201 3.00211 6.16629 0.006319 0.024860 -0.004759 25.33378 5.01908 6.04310 0.006319 -0.024860 -0.004759 13.57452 5.01908 3.06801 -0.006319 -0.024860 0.004759 12.27643 -0.00000 7.94092 -0.032407 0.000000 -0.025624 6.70834 -0.00000 1.41658 0.032407 0.000000 0.025624 1.74477 -0.00000 2.08837 -0.004179 -0.000000 0.021290 17.24000 -0.00000 7.26913 0.004179 0.000000 -0.021290 0.35309 -0.00000 2.80337 0.017476 0.000000 -0.029876 18.63168 -0.00000 6.55413 -0.017476 0.000000 0.029876 10.92192 -0.00000 7.03863 0.002547 0.000000 0.028333 8.06285 -0.00000 2.31887 -0.002547 0.000000 -0.028333 9.41196 -0.00000 7.41076 0.013869 0.000000 -0.015486 9.57281 -0.00000 1.94674 -0.013869 -0.000000 0.015486 4.25928 2.43278 6.85924 0.009889 0.006974 -0.002783 14.72549 2.43278 2.49826 -0.009889 0.006974 0.002783 24.68725 5.58841 2.37506 -0.009889 -0.006974 0.002783 14.22104 5.58841 6.73604 0.009889 -0.006974 -0.002783 3.11296 1.93141 5.88318 -0.004512 -0.010785 -0.004908 15.87181 1.93141 3.47432 0.004512 -0.010785 0.004908 25.83357 6.08978 3.35113 0.004512 0.010785 0.004908 13.07472 6.08978 5.75998 -0.004512 0.010785 -0.004908 21.34549 5.79852 1.04142 0.007773 -0.011706 -0.018044 17.56280 5.79852 8.06969 -0.007773 -0.011706 0.018044 7.60104 2.22267 8.19289 -0.007773 0.011706 0.018044 11.38373 2.22267 1.16461 0.007773 0.011706 -0.018044 20.63977 6.28134 2.33370 -0.021561 -0.004267 0.017595 18.26852 6.28134 6.77741 0.021561 -0.004267 -0.017595 8.30676 1.73986 6.90060 0.021561 0.004267 -0.017595 10.67801 1.73986 2.45690 -0.021561 0.004267 0.017595 20.50425 2.08687 5.53829 -0.009902 0.012470 -0.004730 18.40404 2.08687 3.57282 0.009902 0.012470 0.004730 8.44228 5.93432 3.69602 0.009902 -0.012470 0.004730 10.54249 5.93432 5.66148 -0.009902 -0.012470 -0.004730 20.16510 1.69743 7.02605 -0.005073 -0.007600 -0.013656 18.74320 1.69743 2.08506 0.005073 -0.007600 0.013656 8.78144 6.32376 2.20825 0.005073 0.007600 0.013656 10.20334 6.32376 7.14925 -0.005073 0.007600 -0.013656 3.69910 2.02120 3.10092 -0.004321 -0.019024 0.003902 15.28567 2.02120 6.25658 0.004321 -0.019024 -0.003902 25.24743 5.99999 6.13339 0.004321 0.019024 -0.003902 13.66086 5.99999 2.97772 -0.004321 0.019024 0.003902 22.69603 3.21601 2.47343 0.005817 -0.008348 0.003678 16.21227 3.21601 6.63768 -0.005817 -0.008348 -0.003678 6.25050 4.80519 6.76088 -0.005817 0.008348 -0.003678 12.73427 4.80519 2.59662 0.005817 0.008348 0.003678 13.22136 -0.00000 7.63782 0.005438 0.000000 0.028491 5.76341 -0.00000 1.71968 -0.005438 -0.000000 -0.028491 12.25382 -0.00000 8.92192 0.021963 0.000000 -0.033930 6.73095 -0.00000 0.43558 -0.021963 0.000000 0.033930 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8370483990 eV energy without entropy= -689.8370483990 energy(sigma->0) = -689.83704840 d Force = 0.3224906E-03[ 0.746E-04, 0.570E-03] d Energy = 0.4343071E-03-0.112E-03 d Force =-0.9745974E+00[-0.974E+00,-0.975E+00] d Ewald =-0.1561666E+01 0.587E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1066747E-02 (-0.2733380E-01) number of electron 560.0000013 magnetization augmentation part 35.0870515 magnetization free energy = -0.677543922808E+03 energy without entropy= -0.677543922808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.5754199E-03 (-0.6287263E-03) number of electron 560.0000013 magnetization augmentation part 35.0858693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8936 0.8936 free energy = -0.677544498228E+03 energy without entropy= -0.677544498228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2585140E-04 (-0.1009483E-04) number of electron 560.0000013 magnetization augmentation part 35.0857720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4954 1.0439 1.9468 free energy = -0.677544472376E+03 energy without entropy= -0.677544472376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.8654490E-05 (-0.7858838E-05) number of electron 560.0000013 magnetization augmentation part 35.0857720 magnetization free energy = -0.677544463722E+03 energy without entropy= -0.677544463722E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5560 2 -35.5560 3 -35.1912 4 -35.1912 5 -35.1030 6 -35.1030 7 -35.1030 8 -35.1030 9 -39.1516 10 -39.2124 11 -39.0942 12 -39.0942 13 -39.0879 14 -39.0879 15 -39.0879 16 -39.0879 17 -95.1562 18 -95.1562 19 -95.1562 20 -95.1562 21 -94.8879 22 -94.8879 23 -94.8879 24 -94.8879 25 -93.8999 26 -93.8999 27 -93.3789 28 -93.3789 29 -93.2634 30 -93.2634 31 -93.2634 32 -93.2634 33 -74.4481 34 -74.4481 35 -74.4481 36 -74.4481 37 -74.6494 38 -74.6494 39 -74.6494 40 -74.6494 41 -74.6449 42 -74.6449 43 -74.6449 44 -74.6449 45 -74.8320 46 -74.8320 47 -74.8320 48 -74.8320 49 -74.6327 50 -74.6327 51 -74.6327 52 -74.6327 53 -74.5436 54 -74.5436 55 -74.5436 56 -74.5436 57 -74.7306 58 -74.7306 59 -74.7306 60 -74.7306 61 -74.2147 62 -74.2147 63 -74.2147 64 -74.2147 65 -75.2158 66 -75.2158 67 -74.9250 68 -74.9250 69 -75.1363 70 -75.1363 71 -75.1363 72 -75.1363 73 -74.8920 74 -74.8920 75 -74.8920 76 -74.8920 77 -75.3262 78 -75.3262 79 -75.3262 80 -75.3262 81 -75.1729 82 -75.1729 83 -75.1729 84 -75.1729 85 -75.0749 86 -75.0749 87 -38.7373 88 -38.7373 89 -39.1075 90 -39.1075 91 -38.0743 92 -38.0743 93 -38.9967 94 -38.9967 95 -38.2835 96 -38.2835 97 -38.2835 98 -38.2835 99 -38.6062 100 -38.6062 101 -38.6062 102 -38.6062 103 -38.2923 104 -38.2923 105 -38.2923 106 -38.2923 107 -38.5319 108 -38.5319 109 -38.5319 110 -38.5319 111 -39.0828 112 -39.0828 113 -39.0828 114 -39.0828 115 -38.7558 116 -38.7558 117 -38.7558 118 -38.7558 119 -38.6652 120 -38.6652 121 -38.6652 122 -38.6652 123 -38.5211 124 -38.5211 125 -38.5211 126 -38.5211 127 -38.5883 128 -38.5883 129 -38.7478 130 -38.7478 E-fermi : -0.2833 XC(G=0): -8.5141 alpha+bet : -7.6851 Fermi energy: -0.2833113683 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2716 2.00000 2 -28.2716 2.00000 3 -27.9238 2.00000 4 -27.9237 2.00000 5 -27.8307 2.00000 6 -27.8307 2.00000 7 -27.8247 2.00000 8 -27.8246 2.00000 9 -23.5800 2.00000 10 -23.5713 2.00000 11 -23.5154 2.00000 12 -23.5125 2.00000 13 -23.2852 2.00000 14 -23.2795 2.00000 15 -23.2243 2.00000 16 -23.2198 2.00000 17 -20.0979 2.00000 18 -20.0762 2.00000 19 -20.0307 2.00000 20 -20.0136 2.00000 21 -19.9570 2.00000 22 -19.9313 2.00000 23 -19.9303 2.00000 24 -19.9297 2.00000 25 -19.8502 2.00000 26 -19.8418 2.00000 27 -19.8414 2.00000 28 -19.8320 2.00000 29 -19.7454 2.00000 30 -19.7425 2.00000 31 -19.7092 2.00000 32 -19.7082 2.00000 33 -19.6977 2.00000 34 -19.6885 2.00000 35 -19.6831 2.00000 36 -19.6769 2.00000 37 -19.4408 2.00000 38 -19.4047 2.00000 39 -19.3891 2.00000 40 -19.3846 2.00000 41 -19.3407 2.00000 42 -19.3401 2.00000 43 -19.3279 2.00000 44 -19.3226 2.00000 45 -19.3044 2.00000 46 -19.3012 2.00000 47 -19.2536 2.00000 48 -19.2430 2.00000 49 -19.2225 2.00000 50 -19.1802 2.00000 51 -19.1300 2.00000 52 -19.1143 2.00000 53 -19.1100 2.00000 54 -19.0936 2.00000 55 -19.0501 2.00000 56 -19.0476 2.00000 57 -19.0426 2.00000 58 -19.0269 2.00000 59 -18.9939 2.00000 60 -18.9726 2.00000 61 -18.9357 2.00000 62 -18.9102 2.00000 63 -13.5491 2.00000 64 -13.5478 2.00000 65 -13.0089 2.00000 66 -13.0031 2.00000 67 -12.9523 2.00000 68 -12.9496 2.00000 69 -12.8739 2.00000 70 -12.8708 2.00000 71 -11.7720 2.00000 72 -11.7719 2.00000 73 -11.7708 2.00000 74 -11.7692 2.00000 75 -11.7451 2.00000 76 -11.7450 2.00000 77 -11.4562 2.00000 78 -11.4524 2.00000 79 -11.4267 2.00000 80 -11.4226 2.00000 81 -11.4199 2.00000 82 -11.4176 2.00000 83 -11.4012 2.00000 84 -11.3972 2.00000 85 -11.3730 2.00000 86 -11.3695 2.00000 87 -11.3443 2.00000 88 -11.3403 2.00000 89 -11.3177 2.00000 90 -11.3146 2.00000 91 -11.3136 2.00000 92 -11.3134 2.00000 93 -11.3028 2.00000 94 -11.3013 2.00000 95 -9.6222 2.00000 96 -9.4563 2.00000 97 -9.4171 2.00000 98 -9.2796 2.00000 99 -9.2513 2.00000 100 -9.0436 2.00000 101 -9.0318 2.00000 102 -8.8816 2.00000 103 -8.1340 2.00000 104 -8.0143 2.00000 105 -7.9166 2.00000 106 -7.8906 2.00000 107 -7.8675 2.00000 108 -7.8569 2.00000 109 -7.8037 2.00000 110 -7.7960 2.00000 111 -7.7648 2.00000 112 -7.6875 2.00000 113 -7.6757 2.00000 114 -7.6504 2.00000 115 -7.6229 2.00000 116 -7.5970 2.00000 117 -7.5780 2.00000 118 -7.5540 2.00000 119 -7.5073 2.00000 120 -7.5042 2.00000 121 -7.4306 2.00000 122 -7.3509 2.00000 123 -7.3508 2.00000 124 -7.2331 2.00000 125 -7.1587 2.00000 126 -7.1513 2.00000 127 -7.1230 2.00000 128 -7.0551 2.00000 129 -6.9474 2.00000 130 -6.9047 2.00000 131 -6.8117 2.00000 132 -6.8049 2.00000 133 -6.7638 2.00000 134 -6.7503 2.00000 135 -6.7025 2.00000 136 -6.6620 2.00000 137 -6.5665 2.00000 138 -6.5468 2.00000 139 -6.5414 2.00000 140 -6.4264 2.00000 141 -6.4107 2.00000 142 -6.4027 2.00000 143 -6.2761 2.00000 144 -6.2684 2.00000 145 -6.1208 2.00000 146 -6.1168 2.00000 147 -5.9294 2.00000 148 -5.8896 2.00000 149 -5.5350 2.00000 150 -5.4970 2.00000 151 -5.3565 2.00000 152 -5.3376 2.00000 153 -5.1319 2.00000 154 -5.0693 2.00000 155 -5.0679 2.00000 156 -5.0109 2.00000 157 -5.0012 2.00000 158 -4.8481 2.00000 159 -4.7423 2.00000 160 -4.7249 2.00000 161 -4.7151 2.00000 162 -4.6188 2.00000 163 -4.5970 2.00000 164 -4.5554 2.00000 165 -4.5181 2.00000 166 -4.4880 2.00000 167 -4.3350 2.00000 168 -4.3213 2.00000 169 -3.9550 2.00000 170 -3.8783 2.00000 171 -3.8521 2.00000 172 -3.8108 2.00000 173 -3.7860 2.00000 174 -3.7617 2.00000 175 -3.6759 2.00000 176 -3.6420 2.00000 177 -3.6384 2.00000 178 -3.6123 2.00000 179 -3.5688 2.00000 180 -3.5216 2.00000 181 -3.4336 2.00000 182 -3.4314 2.00000 183 -3.4297 2.00000 184 -3.4062 2.00000 185 -3.3642 2.00000 186 -3.3485 2.00000 187 -3.3194 2.00000 188 -3.2897 2.00000 189 -3.2892 2.00000 190 -3.2674 2.00000 191 -3.2021 2.00000 192 -3.1586 2.00000 193 -3.1425 2.00000 194 -3.1172 2.00000 195 -3.0850 2.00000 196 -3.0090 2.00000 197 -3.0051 2.00000 198 -2.9911 2.00000 199 -2.9702 2.00000 200 -2.9202 2.00000 201 -2.9047 2.00000 202 -2.8282 2.00000 203 -2.7786 2.00000 204 -2.7655 2.00000 205 -2.7579 2.00000 206 -2.7262 2.00000 207 -2.7077 2.00000 208 -2.6918 2.00000 209 -2.5751 2.00000 210 -2.5602 2.00000 211 -2.4682 2.00000 212 -2.4358 2.00000 213 -2.4317 2.00000 214 -2.4238 2.00000 215 -2.3527 2.00000 216 -2.3450 2.00000 217 -2.3312 2.00000 218 -2.2733 2.00000 219 -2.2558 2.00000 220 -2.1799 2.00000 221 -2.1099 2.00000 222 -2.1070 2.00000 223 -2.0946 2.00000 224 -1.9761 2.00000 225 -1.9729 2.00000 226 -1.9602 2.00000 227 -1.9434 2.00000 228 -1.9285 2.00000 229 -1.7167 2.00000 230 -1.7124 2.00000 231 -1.7061 2.00000 232 -1.6919 2.00000 233 -1.6579 2.00000 234 -1.6555 2.00000 235 -1.5770 2.00000 236 -1.5477 2.00000 237 -1.4647 2.00000 238 -1.4526 2.00000 239 -1.4481 2.00000 240 -1.3759 2.00000 241 -1.3434 2.00000 242 -1.3430 2.00000 243 -1.3321 2.00000 244 -1.3284 2.00000 245 -1.3074 2.00000 246 -1.2612 2.00000 247 -1.2520 2.00000 248 -1.2349 2.00000 249 -1.2321 2.00000 250 -1.2001 2.00000 251 -1.1694 2.00000 252 -1.1434 2.00000 253 -1.1412 2.00000 254 -1.1101 2.00000 255 -1.1074 2.00000 256 -1.0943 2.00000 257 -1.0767 2.00000 258 -1.0666 2.00000 259 -1.0638 2.00000 260 -1.0471 2.00000 261 -1.0243 2.00000 262 -1.0190 2.00000 263 -1.0090 2.00000 264 -1.0069 2.00000 265 -1.0069 2.00000 266 -0.9920 2.00000 267 -0.9389 2.00000 268 -0.9271 2.00000 269 -0.9038 2.00000 270 -0.8876 2.00000 271 -0.8440 2.00000 272 -0.8433 2.00000 273 -0.8410 2.00000 274 -0.8178 2.00000 275 -0.7448 2.00000 276 -0.7374 2.00000 277 -0.7298 2.00000 278 -0.7210 2.00000 279 -0.5311 2.00000 280 -0.5209 2.00000 281 4.4233 0.00000 282 5.5577 0.00000 283 5.7325 0.00000 284 6.0550 0.00000 285 6.1607 0.00000 286 6.3186 0.00000 287 6.3904 0.00000 288 6.4359 0.00000 289 6.5828 0.00000 290 6.6896 0.00000 291 6.7787 0.00000 292 6.8786 0.00000 293 6.9397 0.00000 294 6.9657 0.00000 295 7.1138 0.00000 296 7.1171 0.00000 297 7.1350 0.00000 298 7.2142 0.00000 299 7.3293 0.00000 300 7.4240 0.00000 301 7.4497 0.00000 302 7.4689 0.00000 303 7.5194 0.00000 304 7.5430 0.00000 305 7.5493 0.00000 306 7.5704 0.00000 307 7.5766 0.00000 308 7.6943 0.00000 309 7.7096 0.00000 310 7.7460 0.00000 311 7.7801 0.00000 312 7.7920 0.00000 313 7.8212 0.00000 314 7.9034 0.00000 315 7.9140 0.00000 316 7.9154 0.00000 317 7.9542 0.00000 318 7.9559 0.00000 319 7.9825 0.00000 320 8.0124 0.00000 321 8.0424 0.00000 322 8.0575 0.00000 323 8.1031 0.00000 324 8.1684 0.00000 325 8.2268 0.00000 326 8.2307 0.00000 327 8.2315 0.00000 328 8.2772 0.00000 329 8.3331 0.00000 330 8.3678 0.00000 331 8.4135 0.00000 332 8.4524 0.00000 333 8.4646 0.00000 334 8.4806 0.00000 335 8.4908 0.00000 336 8.5238 0.00000 337 8.5494 0.00000 338 8.5684 0.00000 339 8.6646 0.00000 340 8.6832 0.00000 341 8.6896 0.00000 342 8.7151 0.00000 343 8.7300 0.00000 344 8.7495 0.00000 345 8.7608 0.00000 346 8.8191 0.00000 347 8.8416 0.00000 348 8.8842 0.00000 349 8.9102 0.00000 350 8.9822 0.00000 351 8.9950 0.00000 352 9.0117 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2716 2.00000 2 -28.2716 2.00000 3 -27.9238 2.00000 4 -27.9238 2.00000 5 -27.8307 2.00000 6 -27.8307 2.00000 7 -27.8247 2.00000 8 -27.8247 2.00000 9 -23.5793 2.00000 10 -23.5721 2.00000 11 -23.5161 2.00000 12 -23.5117 2.00000 13 -23.2856 2.00000 14 -23.2791 2.00000 15 -23.2238 2.00000 16 -23.2202 2.00000 17 -20.0978 2.00000 18 -20.0756 2.00000 19 -20.0310 2.00000 20 -20.0149 2.00000 21 -19.9529 2.00000 22 -19.9355 2.00000 23 -19.9306 2.00000 24 -19.9277 2.00000 25 -19.8521 2.00000 26 -19.8430 2.00000 27 -19.8395 2.00000 28 -19.8323 2.00000 29 -19.7441 2.00000 30 -19.7436 2.00000 31 -19.7124 2.00000 32 -19.7059 2.00000 33 -19.6928 2.00000 34 -19.6902 2.00000 35 -19.6866 2.00000 36 -19.6753 2.00000 37 -19.4390 2.00000 38 -19.4050 2.00000 39 -19.3912 2.00000 40 -19.3854 2.00000 41 -19.3449 2.00000 42 -19.3359 2.00000 43 -19.3257 2.00000 44 -19.3254 2.00000 45 -19.3042 2.00000 46 -19.2987 2.00000 47 -19.2602 2.00000 48 -19.2396 2.00000 49 -19.2152 2.00000 50 -19.1855 2.00000 51 -19.1290 2.00000 52 -19.1144 2.00000 53 -19.1096 2.00000 54 -19.0944 2.00000 55 -19.0500 2.00000 56 -19.0477 2.00000 57 -19.0431 2.00000 58 -19.0263 2.00000 59 -18.9940 2.00000 60 -18.9724 2.00000 61 -18.9357 2.00000 62 -18.9104 2.00000 63 -13.5485 2.00000 64 -13.5484 2.00000 65 -13.0064 2.00000 66 -13.0059 2.00000 67 -12.9511 2.00000 68 -12.9508 2.00000 69 -12.8724 2.00000 70 -12.8720 2.00000 71 -11.7722 2.00000 72 -11.7719 2.00000 73 -11.7703 2.00000 74 -11.7697 2.00000 75 -11.7451 2.00000 76 -11.7450 2.00000 77 -11.4546 2.00000 78 -11.4544 2.00000 79 -11.4265 2.00000 80 -11.4263 2.00000 81 -11.4165 2.00000 82 -11.4163 2.00000 83 -11.4001 2.00000 84 -11.4000 2.00000 85 -11.3711 2.00000 86 -11.3711 2.00000 87 -11.3423 2.00000 88 -11.3422 2.00000 89 -11.3165 2.00000 90 -11.3162 2.00000 91 -11.3136 2.00000 92 -11.3134 2.00000 93 -11.3020 2.00000 94 -11.3020 2.00000 95 -9.6096 2.00000 96 -9.4905 2.00000 97 -9.4009 2.00000 98 -9.2890 2.00000 99 -9.2123 2.00000 100 -9.0967 2.00000 101 -8.9976 2.00000 102 -8.8887 2.00000 103 -8.1258 2.00000 104 -8.0155 2.00000 105 -7.9580 2.00000 106 -7.8703 2.00000 107 -7.8581 2.00000 108 -7.8486 2.00000 109 -7.8022 2.00000 110 -7.8018 2.00000 111 -7.7404 2.00000 112 -7.7362 2.00000 113 -7.6324 2.00000 114 -7.6291 2.00000 115 -7.6218 2.00000 116 -7.6106 2.00000 117 -7.5785 2.00000 118 -7.5725 2.00000 119 -7.5072 2.00000 120 -7.4996 2.00000 121 -7.4197 2.00000 122 -7.3674 2.00000 123 -7.3090 2.00000 124 -7.2470 2.00000 125 -7.1928 2.00000 126 -7.1528 2.00000 127 -7.1262 2.00000 128 -7.1166 2.00000 129 -6.8932 2.00000 130 -6.8755 2.00000 131 -6.8400 2.00000 132 -6.8050 2.00000 133 -6.7568 2.00000 134 -6.7114 2.00000 135 -6.7038 2.00000 136 -6.6606 2.00000 137 -6.6024 2.00000 138 -6.5674 2.00000 139 -6.5206 2.00000 140 -6.4272 2.00000 141 -6.4121 2.00000 142 -6.4030 2.00000 143 -6.2722 2.00000 144 -6.2702 2.00000 145 -6.1272 2.00000 146 -6.1084 2.00000 147 -5.9215 2.00000 148 -5.8980 2.00000 149 -5.5224 2.00000 150 -5.5055 2.00000 151 -5.3762 2.00000 152 -5.3342 2.00000 153 -5.1085 2.00000 154 -5.0950 2.00000 155 -5.0626 2.00000 156 -5.0109 2.00000 157 -4.9343 2.00000 158 -4.9052 2.00000 159 -4.7468 2.00000 160 -4.7411 2.00000 161 -4.6508 2.00000 162 -4.6287 2.00000 163 -4.5927 2.00000 164 -4.5772 2.00000 165 -4.5165 2.00000 166 -4.5062 2.00000 167 -4.3421 2.00000 168 -4.3182 2.00000 169 -3.9650 2.00000 170 -3.8932 2.00000 171 -3.8315 2.00000 172 -3.8088 2.00000 173 -3.7831 2.00000 174 -3.7528 2.00000 175 -3.6949 2.00000 176 -3.6804 2.00000 177 -3.6065 2.00000 178 -3.6016 2.00000 179 -3.5727 2.00000 180 -3.5445 2.00000 181 -3.4367 2.00000 182 -3.4299 2.00000 183 -3.4096 2.00000 184 -3.3914 2.00000 185 -3.3475 2.00000 186 -3.3460 2.00000 187 -3.3248 2.00000 188 -3.3174 2.00000 189 -3.2777 2.00000 190 -3.2633 2.00000 191 -3.2124 2.00000 192 -3.1385 2.00000 193 -3.1329 2.00000 194 -3.1051 2.00000 195 -3.0829 2.00000 196 -3.0480 2.00000 197 -3.0443 2.00000 198 -3.0002 2.00000 199 -2.9492 2.00000 200 -2.8978 2.00000 201 -2.8670 2.00000 202 -2.8551 2.00000 203 -2.7653 2.00000 204 -2.7641 2.00000 205 -2.7427 2.00000 206 -2.7311 2.00000 207 -2.7107 2.00000 208 -2.6956 2.00000 209 -2.5847 2.00000 210 -2.5531 2.00000 211 -2.4597 2.00000 212 -2.4570 2.00000 213 -2.4078 2.00000 214 -2.4034 2.00000 215 -2.3648 2.00000 216 -2.3416 2.00000 217 -2.3353 2.00000 218 -2.3118 2.00000 219 -2.2596 2.00000 220 -2.1539 2.00000 221 -2.1250 2.00000 222 -2.0958 2.00000 223 -2.0899 2.00000 224 -1.9820 2.00000 225 -1.9780 2.00000 226 -1.9546 2.00000 227 -1.9515 2.00000 228 -1.9354 2.00000 229 -1.7168 2.00000 230 -1.7133 2.00000 231 -1.6923 2.00000 232 -1.6824 2.00000 233 -1.6729 2.00000 234 -1.6257 2.00000 235 -1.5680 2.00000 236 -1.5672 2.00000 237 -1.4753 2.00000 238 -1.4735 2.00000 239 -1.4296 2.00000 240 -1.3700 2.00000 241 -1.3677 2.00000 242 -1.3426 2.00000 243 -1.3153 2.00000 244 -1.3132 2.00000 245 -1.3024 2.00000 246 -1.2750 2.00000 247 -1.2617 2.00000 248 -1.2466 2.00000 249 -1.2212 2.00000 250 -1.1891 2.00000 251 -1.1783 2.00000 252 -1.1490 2.00000 253 -1.1410 2.00000 254 -1.1379 2.00000 255 -1.1040 2.00000 256 -1.1001 2.00000 257 -1.0859 2.00000 258 -1.0581 2.00000 259 -1.0522 2.00000 260 -1.0341 2.00000 261 -1.0333 2.00000 262 -1.0128 2.00000 263 -1.0022 2.00000 264 -0.9996 2.00000 265 -0.9788 2.00000 266 -0.9625 2.00000 267 -0.9536 2.00000 268 -0.9406 2.00000 269 -0.9134 2.00000 270 -0.8994 2.00000 271 -0.8769 2.00000 272 -0.8441 2.00000 273 -0.8420 2.00000 274 -0.8131 2.00000 275 -0.7598 2.00000 276 -0.7355 2.00000 277 -0.7246 2.00000 278 -0.6881 2.00000 279 -0.5398 2.00000 280 -0.5291 2.00000 281 4.7772 0.00000 282 4.9301 0.00000 283 5.8467 0.00000 284 5.9220 0.00000 285 6.2043 0.00000 286 6.3853 0.00000 287 6.4015 0.00000 288 6.4827 0.00000 289 6.6418 0.00000 290 6.7484 0.00000 291 6.8882 0.00000 292 6.9658 0.00000 293 7.0207 0.00000 294 7.0345 0.00000 295 7.0364 0.00000 296 7.1627 0.00000 297 7.1820 0.00000 298 7.2888 0.00000 299 7.3076 0.00000 300 7.3140 0.00000 301 7.3842 0.00000 302 7.3945 0.00000 303 7.4890 0.00000 304 7.5380 0.00000 305 7.5610 0.00000 306 7.6159 0.00000 307 7.6400 0.00000 308 7.6457 0.00000 309 7.6671 0.00000 310 7.7177 0.00000 311 7.7376 0.00000 312 7.7702 0.00000 313 7.8016 0.00000 314 7.8162 0.00000 315 7.8555 0.00000 316 7.9056 0.00000 317 7.9193 0.00000 318 7.9766 0.00000 319 7.9902 0.00000 320 8.0214 0.00000 321 8.0514 0.00000 322 8.1160 0.00000 323 8.1168 0.00000 324 8.1617 0.00000 325 8.2207 0.00000 326 8.2273 0.00000 327 8.2610 0.00000 328 8.2719 0.00000 329 8.3303 0.00000 330 8.3337 0.00000 331 8.3477 0.00000 332 8.3924 0.00000 333 8.4355 0.00000 334 8.4687 0.00000 335 8.5322 0.00000 336 8.5525 0.00000 337 8.5530 0.00000 338 8.5941 0.00000 339 8.6435 0.00000 340 8.6899 0.00000 341 8.7099 0.00000 342 8.7185 0.00000 343 8.7361 0.00000 344 8.7545 0.00000 345 8.7669 0.00000 346 8.8153 0.00000 347 8.8750 0.00000 348 8.9155 0.00000 349 8.9186 0.00000 350 8.9508 0.00000 351 8.9766 0.00000 352 9.0083 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2716 2.00000 2 -28.2716 2.00000 3 -27.9238 2.00000 4 -27.9237 2.00000 5 -27.8307 2.00000 6 -27.8307 2.00000 7 -27.8247 2.00000 8 -27.8246 2.00000 9 -23.5786 2.00000 10 -23.5728 2.00000 11 -23.5169 2.00000 12 -23.5109 2.00000 13 -23.2860 2.00000 14 -23.2787 2.00000 15 -23.2234 2.00000 16 -23.2206 2.00000 17 -20.0981 2.00000 18 -20.0759 2.00000 19 -20.0306 2.00000 20 -20.0136 2.00000 21 -19.9484 2.00000 22 -19.9357 2.00000 23 -19.9348 2.00000 24 -19.9291 2.00000 25 -19.8549 2.00000 26 -19.8411 2.00000 27 -19.8393 2.00000 28 -19.8319 2.00000 29 -19.7450 2.00000 30 -19.7424 2.00000 31 -19.7147 2.00000 32 -19.7002 2.00000 33 -19.6944 2.00000 34 -19.6924 2.00000 35 -19.6872 2.00000 36 -19.6739 2.00000 37 -19.4374 2.00000 38 -19.4053 2.00000 39 -19.3931 2.00000 40 -19.3857 2.00000 41 -19.3495 2.00000 42 -19.3315 2.00000 43 -19.3281 2.00000 44 -19.3232 2.00000 45 -19.3043 2.00000 46 -19.2969 2.00000 47 -19.2663 2.00000 48 -19.2325 2.00000 49 -19.2110 2.00000 50 -19.1915 2.00000 51 -19.1300 2.00000 52 -19.1145 2.00000 53 -19.1091 2.00000 54 -19.0940 2.00000 55 -19.0499 2.00000 56 -19.0478 2.00000 57 -19.0437 2.00000 58 -19.0254 2.00000 59 -18.9942 2.00000 60 -18.9721 2.00000 61 -18.9356 2.00000 62 -18.9107 2.00000 63 -13.5491 2.00000 64 -13.5478 2.00000 65 -13.0087 2.00000 66 -13.0036 2.00000 67 -12.9519 2.00000 68 -12.9498 2.00000 69 -12.8742 2.00000 70 -12.8703 2.00000 71 -11.7724 2.00000 72 -11.7717 2.00000 73 -11.7702 2.00000 74 -11.7698 2.00000 75 -11.7452 2.00000 76 -11.7449 2.00000 77 -11.4560 2.00000 78 -11.4526 2.00000 79 -11.4264 2.00000 80 -11.4233 2.00000 81 -11.4204 2.00000 82 -11.4171 2.00000 83 -11.4019 2.00000 84 -11.3968 2.00000 85 -11.3727 2.00000 86 -11.3703 2.00000 87 -11.3445 2.00000 88 -11.3401 2.00000 89 -11.3180 2.00000 90 -11.3143 2.00000 91 -11.3141 2.00000 92 -11.3130 2.00000 93 -11.3028 2.00000 94 -11.3013 2.00000 95 -9.6227 2.00000 96 -9.4499 2.00000 97 -9.4077 2.00000 98 -9.2666 2.00000 99 -9.2557 2.00000 100 -9.0771 2.00000 101 -9.0626 2.00000 102 -8.8377 2.00000 103 -8.1275 2.00000 104 -8.0215 2.00000 105 -7.9329 2.00000 106 -7.9017 2.00000 107 -7.8594 2.00000 108 -7.8496 2.00000 109 -7.8149 2.00000 110 -7.7984 2.00000 111 -7.7636 2.00000 112 -7.6686 2.00000 113 -7.6514 2.00000 114 -7.6420 2.00000 115 -7.6218 2.00000 116 -7.6038 2.00000 117 -7.5719 2.00000 118 -7.5619 2.00000 119 -7.5061 2.00000 120 -7.4835 2.00000 121 -7.4160 2.00000 122 -7.3932 2.00000 123 -7.3562 2.00000 124 -7.2523 2.00000 125 -7.1518 2.00000 126 -7.1487 2.00000 127 -7.1282 2.00000 128 -7.0632 2.00000 129 -6.9841 2.00000 130 -6.9139 2.00000 131 -6.7757 2.00000 132 -6.7730 2.00000 133 -6.7655 2.00000 134 -6.7195 2.00000 135 -6.6796 2.00000 136 -6.6793 2.00000 137 -6.6095 2.00000 138 -6.5793 2.00000 139 -6.5239 2.00000 140 -6.4190 2.00000 141 -6.4128 2.00000 142 -6.3960 2.00000 143 -6.2802 2.00000 144 -6.2648 2.00000 145 -6.1366 2.00000 146 -6.0970 2.00000 147 -5.9137 2.00000 148 -5.9065 2.00000 149 -5.5539 2.00000 150 -5.4549 2.00000 151 -5.3979 2.00000 152 -5.3307 2.00000 153 -5.1291 2.00000 154 -5.0971 2.00000 155 -5.0263 2.00000 156 -5.0158 2.00000 157 -4.9624 2.00000 158 -4.8592 2.00000 159 -4.7868 2.00000 160 -4.7358 2.00000 161 -4.6691 2.00000 162 -4.6093 2.00000 163 -4.5943 2.00000 164 -4.5499 2.00000 165 -4.5300 2.00000 166 -4.5154 2.00000 167 -4.3463 2.00000 168 -4.3161 2.00000 169 -3.9808 2.00000 170 -3.8714 2.00000 171 -3.8525 2.00000 172 -3.8105 2.00000 173 -3.7764 2.00000 174 -3.7664 2.00000 175 -3.6693 2.00000 176 -3.6499 2.00000 177 -3.6388 2.00000 178 -3.5883 2.00000 179 -3.5712 2.00000 180 -3.5556 2.00000 181 -3.4644 2.00000 182 -3.4250 2.00000 183 -3.4100 2.00000 184 -3.3923 2.00000 185 -3.3603 2.00000 186 -3.3350 2.00000 187 -3.3241 2.00000 188 -3.3022 2.00000 189 -3.2741 2.00000 190 -3.2586 2.00000 191 -3.2109 2.00000 192 -3.1707 2.00000 193 -3.1420 2.00000 194 -3.1033 2.00000 195 -3.0646 2.00000 196 -3.0372 2.00000 197 -3.0240 2.00000 198 -2.9761 2.00000 199 -2.9656 2.00000 200 -2.8942 2.00000 201 -2.8797 2.00000 202 -2.8258 2.00000 203 -2.7707 2.00000 204 -2.7643 2.00000 205 -2.7628 2.00000 206 -2.7284 2.00000 207 -2.7231 2.00000 208 -2.6823 2.00000 209 -2.5971 2.00000 210 -2.5457 2.00000 211 -2.4859 2.00000 212 -2.4416 2.00000 213 -2.3977 2.00000 214 -2.3940 2.00000 215 -2.3854 2.00000 216 -2.3410 2.00000 217 -2.3395 2.00000 218 -2.2602 2.00000 219 -2.2463 2.00000 220 -2.1957 2.00000 221 -2.1032 2.00000 222 -2.1011 2.00000 223 -2.0996 2.00000 224 -1.9879 2.00000 225 -1.9876 2.00000 226 -1.9737 2.00000 227 -1.9479 2.00000 228 -1.9298 2.00000 229 -1.7143 2.00000 230 -1.7061 2.00000 231 -1.6902 2.00000 232 -1.6848 2.00000 233 -1.6772 2.00000 234 -1.6250 2.00000 235 -1.5720 2.00000 236 -1.5611 2.00000 237 -1.4639 2.00000 238 -1.4599 2.00000 239 -1.4566 2.00000 240 -1.3934 2.00000 241 -1.3738 2.00000 242 -1.3307 2.00000 243 -1.3271 2.00000 244 -1.3212 2.00000 245 -1.2922 2.00000 246 -1.2917 2.00000 247 -1.2404 2.00000 248 -1.2245 2.00000 249 -1.2176 2.00000 250 -1.1956 2.00000 251 -1.1800 2.00000 252 -1.1500 2.00000 253 -1.1481 2.00000 254 -1.1311 2.00000 255 -1.0964 2.00000 256 -1.0807 2.00000 257 -1.0778 2.00000 258 -1.0716 2.00000 259 -1.0633 2.00000 260 -1.0530 2.00000 261 -1.0387 2.00000 262 -1.0366 2.00000 263 -0.9975 2.00000 264 -0.9793 2.00000 265 -0.9722 2.00000 266 -0.9626 2.00000 267 -0.9597 2.00000 268 -0.9259 2.00000 269 -0.8996 2.00000 270 -0.8880 2.00000 271 -0.8837 2.00000 272 -0.8695 2.00000 273 -0.8418 2.00000 274 -0.8147 2.00000 275 -0.7560 2.00000 276 -0.7420 2.00000 277 -0.7227 2.00000 278 -0.6941 2.00000 279 -0.5365 2.00000 280 -0.5230 2.00000 281 4.9714 0.00000 282 5.1245 0.00000 283 5.2045 0.00000 284 5.7362 0.00000 285 6.3213 0.00000 286 6.3743 0.00000 287 6.5862 0.00000 288 6.6649 0.00000 289 6.7661 0.00000 290 6.8207 0.00000 291 6.8526 0.00000 292 6.8996 0.00000 293 7.0235 0.00000 294 7.1096 0.00000 295 7.1227 0.00000 296 7.1388 0.00000 297 7.1627 0.00000 298 7.2083 0.00000 299 7.2476 0.00000 300 7.2887 0.00000 301 7.3445 0.00000 302 7.4976 0.00000 303 7.5029 0.00000 304 7.5514 0.00000 305 7.5881 0.00000 306 7.6214 0.00000 307 7.6577 0.00000 308 7.6604 0.00000 309 7.6715 0.00000 310 7.6887 0.00000 311 7.7608 0.00000 312 7.7656 0.00000 313 7.7908 0.00000 314 7.8245 0.00000 315 7.8425 0.00000 316 7.8878 0.00000 317 7.8959 0.00000 318 7.9045 0.00000 319 7.9050 0.00000 320 8.0133 0.00000 321 8.0261 0.00000 322 8.0761 0.00000 323 8.1668 0.00000 324 8.2031 0.00000 325 8.2095 0.00000 326 8.2403 0.00000 327 8.2535 0.00000 328 8.2560 0.00000 329 8.3573 0.00000 330 8.3834 0.00000 331 8.4062 0.00000 332 8.4377 0.00000 333 8.4440 0.00000 334 8.4971 0.00000 335 8.5087 0.00000 336 8.5090 0.00000 337 8.5381 0.00000 338 8.5635 0.00000 339 8.6104 0.00000 340 8.6124 0.00000 341 8.6497 0.00000 342 8.6591 0.00000 343 8.6970 0.00000 344 8.7845 0.00000 345 8.7957 0.00000 346 8.8071 0.00000 347 8.8277 0.00000 348 8.8556 0.00000 349 8.8843 0.00000 350 8.9496 0.00000 351 8.9732 0.00000 352 8.9782 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2716 2.00000 2 -28.2716 2.00000 3 -27.9238 2.00000 4 -27.9237 2.00000 5 -27.8307 2.00000 6 -27.8307 2.00000 7 -27.8247 2.00000 8 -27.8246 2.00000 9 -23.5798 2.00000 10 -23.5710 2.00000 11 -23.5153 2.00000 12 -23.5124 2.00000 13 -23.2855 2.00000 14 -23.2798 2.00000 15 -23.2244 2.00000 16 -23.2199 2.00000 17 -20.1035 2.00000 18 -20.0720 2.00000 19 -20.0469 2.00000 20 -19.9977 2.00000 21 -19.9523 2.00000 22 -19.9356 2.00000 23 -19.9301 2.00000 24 -19.9260 2.00000 25 -19.8533 2.00000 26 -19.8386 2.00000 27 -19.8385 2.00000 28 -19.8326 2.00000 29 -19.7449 2.00000 30 -19.7423 2.00000 31 -19.7184 2.00000 32 -19.7126 2.00000 33 -19.6973 2.00000 34 -19.6875 2.00000 35 -19.6874 2.00000 36 -19.6649 2.00000 37 -19.4350 2.00000 38 -19.4069 2.00000 39 -19.3883 2.00000 40 -19.3847 2.00000 41 -19.3409 2.00000 42 -19.3403 2.00000 43 -19.3281 2.00000 44 -19.3236 2.00000 45 -19.3034 2.00000 46 -19.2960 2.00000 47 -19.2543 2.00000 48 -19.2409 2.00000 49 -19.2252 2.00000 50 -19.1831 2.00000 51 -19.1282 2.00000 52 -19.1172 2.00000 53 -19.1111 2.00000 54 -19.0943 2.00000 55 -19.0512 2.00000 56 -19.0509 2.00000 57 -19.0427 2.00000 58 -19.0268 2.00000 59 -18.9934 2.00000 60 -18.9719 2.00000 61 -18.9359 2.00000 62 -18.9106 2.00000 63 -13.5510 2.00000 64 -13.5504 2.00000 65 -13.0104 2.00000 66 -13.0050 2.00000 67 -12.9446 2.00000 68 -12.9436 2.00000 69 -12.8744 2.00000 70 -12.8697 2.00000 71 -11.7729 2.00000 72 -11.7723 2.00000 73 -11.7710 2.00000 74 -11.7694 2.00000 75 -11.7473 2.00000 76 -11.7468 2.00000 77 -11.4564 2.00000 78 -11.4527 2.00000 79 -11.4274 2.00000 80 -11.4232 2.00000 81 -11.4196 2.00000 82 -11.4176 2.00000 83 -11.4024 2.00000 84 -11.3978 2.00000 85 -11.3730 2.00000 86 -11.3694 2.00000 87 -11.3446 2.00000 88 -11.3403 2.00000 89 -11.3168 2.00000 90 -11.3148 2.00000 91 -11.3147 2.00000 92 -11.3132 2.00000 93 -11.3031 2.00000 94 -11.3010 2.00000 95 -9.5757 2.00000 96 -9.3919 2.00000 97 -9.3700 2.00000 98 -9.3200 2.00000 99 -9.2000 2.00000 100 -9.1208 2.00000 101 -9.0988 2.00000 102 -8.9411 2.00000 103 -8.0901 2.00000 104 -8.0749 2.00000 105 -8.0012 2.00000 106 -7.8887 2.00000 107 -7.8781 2.00000 108 -7.8554 2.00000 109 -7.7908 2.00000 110 -7.7618 2.00000 111 -7.7454 2.00000 112 -7.7005 2.00000 113 -7.6691 2.00000 114 -7.6603 2.00000 115 -7.6385 2.00000 116 -7.6002 2.00000 117 -7.5588 2.00000 118 -7.5445 2.00000 119 -7.4902 2.00000 120 -7.4795 2.00000 121 -7.4521 2.00000 122 -7.3406 2.00000 123 -7.3367 2.00000 124 -7.2618 2.00000 125 -7.2244 2.00000 126 -7.1310 2.00000 127 -7.0539 2.00000 128 -7.0425 2.00000 129 -6.8971 2.00000 130 -6.8931 2.00000 131 -6.8485 2.00000 132 -6.8074 2.00000 133 -6.7316 2.00000 134 -6.7304 2.00000 135 -6.7035 2.00000 136 -6.6720 2.00000 137 -6.5541 2.00000 138 -6.5286 2.00000 139 -6.5093 2.00000 140 -6.4651 2.00000 141 -6.4503 2.00000 142 -6.3386 2.00000 143 -6.3325 2.00000 144 -6.3009 2.00000 145 -6.1216 2.00000 146 -6.1115 2.00000 147 -5.9243 2.00000 148 -5.8868 2.00000 149 -5.5410 2.00000 150 -5.4731 2.00000 151 -5.3391 2.00000 152 -5.3199 2.00000 153 -5.1601 2.00000 154 -5.0870 2.00000 155 -5.0409 2.00000 156 -5.0084 2.00000 157 -4.9912 2.00000 158 -4.8436 2.00000 159 -4.7435 2.00000 160 -4.7064 2.00000 161 -4.6993 2.00000 162 -4.6546 2.00000 163 -4.6345 2.00000 164 -4.5429 2.00000 165 -4.4951 2.00000 166 -4.4601 2.00000 167 -4.4252 2.00000 168 -4.3983 2.00000 169 -3.9406 2.00000 170 -3.9333 2.00000 171 -3.8879 2.00000 172 -3.7828 2.00000 173 -3.7608 2.00000 174 -3.7411 2.00000 175 -3.6453 2.00000 176 -3.6259 2.00000 177 -3.5604 2.00000 178 -3.4967 2.00000 179 -3.4910 2.00000 180 -3.4819 2.00000 181 -3.4788 2.00000 182 -3.4034 2.00000 183 -3.3813 2.00000 184 -3.3748 2.00000 185 -3.3471 2.00000 186 -3.3384 2.00000 187 -3.3056 2.00000 188 -3.2914 2.00000 189 -3.2914 2.00000 190 -3.2436 2.00000 191 -3.2315 2.00000 192 -3.2149 2.00000 193 -3.1753 2.00000 194 -3.1219 2.00000 195 -3.1094 2.00000 196 -3.0677 2.00000 197 -3.0428 2.00000 198 -3.0348 2.00000 199 -2.9777 2.00000 200 -2.9498 2.00000 201 -2.9052 2.00000 202 -2.8272 2.00000 203 -2.8196 2.00000 204 -2.8077 2.00000 205 -2.7906 2.00000 206 -2.7837 2.00000 207 -2.7182 2.00000 208 -2.7033 2.00000 209 -2.5719 2.00000 210 -2.5558 2.00000 211 -2.4677 2.00000 212 -2.4280 2.00000 213 -2.4227 2.00000 214 -2.3940 2.00000 215 -2.3720 2.00000 216 -2.3526 2.00000 217 -2.3212 2.00000 218 -2.1897 2.00000 219 -2.1841 2.00000 220 -2.1617 2.00000 221 -2.1239 2.00000 222 -2.1006 2.00000 223 -2.0601 2.00000 224 -1.9830 2.00000 225 -1.9647 2.00000 226 -1.9633 2.00000 227 -1.9603 2.00000 228 -1.9507 2.00000 229 -1.6967 2.00000 230 -1.6883 2.00000 231 -1.6822 2.00000 232 -1.6804 2.00000 233 -1.6727 2.00000 234 -1.6448 2.00000 235 -1.5899 2.00000 236 -1.5796 2.00000 237 -1.4961 2.00000 238 -1.4533 2.00000 239 -1.4484 2.00000 240 -1.3708 2.00000 241 -1.3558 2.00000 242 -1.3366 2.00000 243 -1.3253 2.00000 244 -1.3104 2.00000 245 -1.3088 2.00000 246 -1.2747 2.00000 247 -1.2408 2.00000 248 -1.2318 2.00000 249 -1.2282 2.00000 250 -1.1828 2.00000 251 -1.1642 2.00000 252 -1.1428 2.00000 253 -1.1399 2.00000 254 -1.1183 2.00000 255 -1.1102 2.00000 256 -1.0927 2.00000 257 -1.0871 2.00000 258 -1.0859 2.00000 259 -1.0776 2.00000 260 -1.0480 2.00000 261 -1.0375 2.00000 262 -1.0266 2.00000 263 -1.0136 2.00000 264 -1.0075 2.00000 265 -0.9929 2.00000 266 -0.9884 2.00000 267 -0.9478 2.00000 268 -0.9312 2.00000 269 -0.9284 2.00000 270 -0.8976 2.00000 271 -0.8874 2.00000 272 -0.8453 2.00000 273 -0.8411 2.00000 274 -0.8336 2.00000 275 -0.7700 2.00000 276 -0.7339 2.00000 277 -0.7315 2.00000 278 -0.7222 2.00000 279 -0.5350 2.00000 280 -0.5135 2.00000 281 4.9908 0.00000 282 5.2010 0.00000 283 5.9516 0.00000 284 5.9830 0.00000 285 6.0677 0.00000 286 6.1997 0.00000 287 6.3489 0.00000 288 6.5348 0.00000 289 6.5378 0.00000 290 6.5940 0.00000 291 6.7881 0.00000 292 6.8047 0.00000 293 6.8315 0.00000 294 6.9379 0.00000 295 7.0660 0.00000 296 7.0873 0.00000 297 7.1448 0.00000 298 7.1524 0.00000 299 7.1797 0.00000 300 7.3245 0.00000 301 7.3737 0.00000 302 7.4152 0.00000 303 7.4785 0.00000 304 7.5254 0.00000 305 7.5702 0.00000 306 7.5758 0.00000 307 7.6319 0.00000 308 7.6593 0.00000 309 7.7180 0.00000 310 7.7916 0.00000 311 7.8073 0.00000 312 7.8198 0.00000 313 7.8305 0.00000 314 7.8566 0.00000 315 7.8782 0.00000 316 7.9214 0.00000 317 7.9843 0.00000 318 8.0290 0.00000 319 8.0344 0.00000 320 8.0642 0.00000 321 8.1249 0.00000 322 8.1355 0.00000 323 8.1873 0.00000 324 8.1883 0.00000 325 8.2628 0.00000 326 8.2710 0.00000 327 8.3019 0.00000 328 8.3381 0.00000 329 8.3592 0.00000 330 8.3640 0.00000 331 8.3697 0.00000 332 8.4773 0.00000 333 8.5197 0.00000 334 8.5366 0.00000 335 8.5467 0.00000 336 8.5812 0.00000 337 8.5880 0.00000 338 8.6435 0.00000 339 8.6452 0.00000 340 8.6624 0.00000 341 8.6770 0.00000 342 8.7205 0.00000 343 8.7261 0.00000 344 8.7413 0.00000 345 8.8333 0.00000 346 8.8381 0.00000 347 8.8648 0.00000 348 8.8648 0.00000 349 8.9028 0.00000 350 8.9237 0.00000 351 8.9754 0.00000 352 8.9883 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2716 2.00000 2 -28.2716 2.00000 3 -27.9238 2.00000 4 -27.9238 2.00000 5 -27.8307 2.00000 6 -27.8307 2.00000 7 -27.8247 2.00000 8 -27.8247 2.00000 9 -23.5790 2.00000 10 -23.5718 2.00000 11 -23.5160 2.00000 12 -23.5116 2.00000 13 -23.2860 2.00000 14 -23.2794 2.00000 15 -23.2240 2.00000 16 -23.2204 2.00000 17 -20.1032 2.00000 18 -20.0720 2.00000 19 -20.0474 2.00000 20 -19.9978 2.00000 21 -19.9486 2.00000 22 -19.9346 2.00000 23 -19.9317 2.00000 24 -19.9292 2.00000 25 -19.8476 2.00000 26 -19.8423 2.00000 27 -19.8376 2.00000 28 -19.8360 2.00000 29 -19.7439 2.00000 30 -19.7438 2.00000 31 -19.7159 2.00000 32 -19.7153 2.00000 33 -19.6932 2.00000 34 -19.6914 2.00000 35 -19.6873 2.00000 36 -19.6639 2.00000 37 -19.4331 2.00000 38 -19.4070 2.00000 39 -19.3907 2.00000 40 -19.3850 2.00000 41 -19.3450 2.00000 42 -19.3360 2.00000 43 -19.3263 2.00000 44 -19.3258 2.00000 45 -19.3030 2.00000 46 -19.2952 2.00000 47 -19.2602 2.00000 48 -19.2367 2.00000 49 -19.2180 2.00000 50 -19.1885 2.00000 51 -19.1287 2.00000 52 -19.1167 2.00000 53 -19.1117 2.00000 54 -19.0937 2.00000 55 -19.0523 2.00000 56 -19.0500 2.00000 57 -19.0431 2.00000 58 -19.0261 2.00000 59 -18.9935 2.00000 60 -18.9717 2.00000 61 -18.9358 2.00000 62 -18.9108 2.00000 63 -13.5508 2.00000 64 -13.5506 2.00000 65 -13.0080 2.00000 66 -13.0076 2.00000 67 -12.9442 2.00000 68 -12.9439 2.00000 69 -12.8720 2.00000 70 -12.8719 2.00000 71 -11.7729 2.00000 72 -11.7726 2.00000 73 -11.7704 2.00000 74 -11.7699 2.00000 75 -11.7471 2.00000 76 -11.7470 2.00000 77 -11.4548 2.00000 78 -11.4547 2.00000 79 -11.4269 2.00000 80 -11.4266 2.00000 81 -11.4166 2.00000 82 -11.4163 2.00000 83 -11.4011 2.00000 84 -11.4009 2.00000 85 -11.3711 2.00000 86 -11.3710 2.00000 87 -11.3424 2.00000 88 -11.3423 2.00000 89 -11.3160 2.00000 90 -11.3157 2.00000 91 -11.3142 2.00000 92 -11.3140 2.00000 93 -11.3020 2.00000 94 -11.3019 2.00000 95 -9.5757 2.00000 96 -9.3912 2.00000 97 -9.3691 2.00000 98 -9.3131 2.00000 99 -9.2018 2.00000 100 -9.1291 2.00000 101 -9.1016 2.00000 102 -8.9362 2.00000 103 -8.0903 2.00000 104 -8.0731 2.00000 105 -8.0038 2.00000 106 -7.8942 2.00000 107 -7.8809 2.00000 108 -7.8237 2.00000 109 -7.7954 2.00000 110 -7.7691 2.00000 111 -7.7596 2.00000 112 -7.7373 2.00000 113 -7.6783 2.00000 114 -7.6267 2.00000 115 -7.6128 2.00000 116 -7.5877 2.00000 117 -7.5689 2.00000 118 -7.5487 2.00000 119 -7.4960 2.00000 120 -7.4748 2.00000 121 -7.4412 2.00000 122 -7.3481 2.00000 123 -7.3420 2.00000 124 -7.2638 2.00000 125 -7.2331 2.00000 126 -7.1236 2.00000 127 -7.0567 2.00000 128 -7.0386 2.00000 129 -6.9131 2.00000 130 -6.8788 2.00000 131 -6.8468 2.00000 132 -6.8139 2.00000 133 -6.7371 2.00000 134 -6.7147 2.00000 135 -6.7024 2.00000 136 -6.7017 2.00000 137 -6.5420 2.00000 138 -6.5146 2.00000 139 -6.4909 2.00000 140 -6.4854 2.00000 141 -6.4472 2.00000 142 -6.3387 2.00000 143 -6.3218 2.00000 144 -6.3183 2.00000 145 -6.1227 2.00000 146 -6.1092 2.00000 147 -5.9150 2.00000 148 -5.8968 2.00000 149 -5.5176 2.00000 150 -5.4836 2.00000 151 -5.3444 2.00000 152 -5.3367 2.00000 153 -5.1255 2.00000 154 -5.1217 2.00000 155 -5.0518 2.00000 156 -5.0106 2.00000 157 -4.9196 2.00000 158 -4.9059 2.00000 159 -4.7155 2.00000 160 -4.7042 2.00000 161 -4.6928 2.00000 162 -4.6704 2.00000 163 -4.5991 2.00000 164 -4.5918 2.00000 165 -4.4948 2.00000 166 -4.4652 2.00000 167 -4.4296 2.00000 168 -4.3943 2.00000 169 -3.9447 2.00000 170 -3.9420 2.00000 171 -3.8756 2.00000 172 -3.7655 2.00000 173 -3.7617 2.00000 174 -3.7487 2.00000 175 -3.6521 2.00000 176 -3.6151 2.00000 177 -3.5474 2.00000 178 -3.5087 2.00000 179 -3.4973 2.00000 180 -3.4913 2.00000 181 -3.4846 2.00000 182 -3.3934 2.00000 183 -3.3816 2.00000 184 -3.3806 2.00000 185 -3.3530 2.00000 186 -3.3238 2.00000 187 -3.3213 2.00000 188 -3.2896 2.00000 189 -3.2663 2.00000 190 -3.2443 2.00000 191 -3.2297 2.00000 192 -3.2083 2.00000 193 -3.1851 2.00000 194 -3.0999 2.00000 195 -3.0987 2.00000 196 -3.0906 2.00000 197 -3.0301 2.00000 198 -3.0215 2.00000 199 -2.9587 2.00000 200 -2.9536 2.00000 201 -2.9009 2.00000 202 -2.8917 2.00000 203 -2.8263 2.00000 204 -2.8084 2.00000 205 -2.7886 2.00000 206 -2.7630 2.00000 207 -2.7239 2.00000 208 -2.7136 2.00000 209 -2.5656 2.00000 210 -2.5372 2.00000 211 -2.4619 2.00000 212 -2.4389 2.00000 213 -2.4057 2.00000 214 -2.3996 2.00000 215 -2.3791 2.00000 216 -2.3449 2.00000 217 -2.3259 2.00000 218 -2.2134 2.00000 219 -2.1948 2.00000 220 -2.1387 2.00000 221 -2.1162 2.00000 222 -2.1030 2.00000 223 -2.0667 2.00000 224 -1.9817 2.00000 225 -1.9787 2.00000 226 -1.9719 2.00000 227 -1.9663 2.00000 228 -1.9427 2.00000 229 -1.7033 2.00000 230 -1.6840 2.00000 231 -1.6793 2.00000 232 -1.6765 2.00000 233 -1.6612 2.00000 234 -1.6425 2.00000 235 -1.5961 2.00000 236 -1.5672 2.00000 237 -1.5061 2.00000 238 -1.4499 2.00000 239 -1.4495 2.00000 240 -1.3748 2.00000 241 -1.3577 2.00000 242 -1.3354 2.00000 243 -1.3226 2.00000 244 -1.3127 2.00000 245 -1.3033 2.00000 246 -1.2770 2.00000 247 -1.2694 2.00000 248 -1.2301 2.00000 249 -1.1993 2.00000 250 -1.1781 2.00000 251 -1.1736 2.00000 252 -1.1615 2.00000 253 -1.1470 2.00000 254 -1.1380 2.00000 255 -1.1278 2.00000 256 -1.0890 2.00000 257 -1.0843 2.00000 258 -1.0587 2.00000 259 -1.0478 2.00000 260 -1.0444 2.00000 261 -1.0187 2.00000 262 -1.0064 2.00000 263 -0.9986 2.00000 264 -0.9968 2.00000 265 -0.9934 2.00000 266 -0.9823 2.00000 267 -0.9810 2.00000 268 -0.9558 2.00000 269 -0.9142 2.00000 270 -0.9048 2.00000 271 -0.8798 2.00000 272 -0.8756 2.00000 273 -0.8363 2.00000 274 -0.8357 2.00000 275 -0.7983 2.00000 276 -0.7411 2.00000 277 -0.7271 2.00000 278 -0.6832 2.00000 279 -0.5364 2.00000 280 -0.5275 2.00000 281 5.1653 0.00000 282 5.4578 0.00000 283 5.5233 0.00000 284 5.6029 0.00000 285 6.1308 0.00000 286 6.1857 0.00000 287 6.3688 0.00000 288 6.5169 0.00000 289 6.5355 0.00000 290 6.6453 0.00000 291 6.8310 0.00000 292 6.8493 0.00000 293 6.9663 0.00000 294 7.0863 0.00000 295 7.1026 0.00000 296 7.1127 0.00000 297 7.1488 0.00000 298 7.2413 0.00000 299 7.2738 0.00000 300 7.2920 0.00000 301 7.3814 0.00000 302 7.4060 0.00000 303 7.4174 0.00000 304 7.5609 0.00000 305 7.5737 0.00000 306 7.5842 0.00000 307 7.6571 0.00000 308 7.6591 0.00000 309 7.6703 0.00000 310 7.7048 0.00000 311 7.7696 0.00000 312 7.8208 0.00000 313 7.8248 0.00000 314 7.8557 0.00000 315 7.9019 0.00000 316 7.9396 0.00000 317 7.9545 0.00000 318 7.9638 0.00000 319 8.0226 0.00000 320 8.0529 0.00000 321 8.0964 0.00000 322 8.1573 0.00000 323 8.1930 0.00000 324 8.1932 0.00000 325 8.2241 0.00000 326 8.2629 0.00000 327 8.2778 0.00000 328 8.2939 0.00000 329 8.3454 0.00000 330 8.3650 0.00000 331 8.3970 0.00000 332 8.4012 0.00000 333 8.4184 0.00000 334 8.4983 0.00000 335 8.5288 0.00000 336 8.5644 0.00000 337 8.5927 0.00000 338 8.6098 0.00000 339 8.6251 0.00000 340 8.6771 0.00000 341 8.6949 0.00000 342 8.7405 0.00000 343 8.7868 0.00000 344 8.8209 0.00000 345 8.8372 0.00000 346 8.8592 0.00000 347 8.8998 0.00000 348 8.9133 0.00000 349 8.9358 0.00000 350 8.9671 0.00000 351 8.9787 0.00000 352 9.0113 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2716 2.00000 2 -28.2716 2.00000 3 -27.9238 2.00000 4 -27.9237 2.00000 5 -27.8307 2.00000 6 -27.8307 2.00000 7 -27.8247 2.00000 8 -27.8246 2.00000 9 -23.5783 2.00000 10 -23.5725 2.00000 11 -23.5168 2.00000 12 -23.5108 2.00000 13 -23.2864 2.00000 14 -23.2790 2.00000 15 -23.2236 2.00000 16 -23.2208 2.00000 17 -20.1033 2.00000 18 -20.0722 2.00000 19 -20.0473 2.00000 20 -19.9963 2.00000 21 -19.9440 2.00000 22 -19.9373 2.00000 23 -19.9348 2.00000 24 -19.9303 2.00000 25 -19.8440 2.00000 26 -19.8419 2.00000 27 -19.8389 2.00000 28 -19.8375 2.00000 29 -19.7454 2.00000 30 -19.7427 2.00000 31 -19.7178 2.00000 32 -19.7131 2.00000 33 -19.6941 2.00000 34 -19.6895 2.00000 35 -19.6894 2.00000 36 -19.6628 2.00000 37 -19.4312 2.00000 38 -19.4072 2.00000 39 -19.3926 2.00000 40 -19.3854 2.00000 41 -19.3497 2.00000 42 -19.3317 2.00000 43 -19.3281 2.00000 44 -19.3241 2.00000 45 -19.3027 2.00000 46 -19.2945 2.00000 47 -19.2658 2.00000 48 -19.2292 2.00000 49 -19.2153 2.00000 50 -19.1921 2.00000 51 -19.1294 2.00000 52 -19.1170 2.00000 53 -19.1121 2.00000 54 -19.0934 2.00000 55 -19.0533 2.00000 56 -19.0489 2.00000 57 -19.0438 2.00000 58 -19.0254 2.00000 59 -18.9935 2.00000 60 -18.9716 2.00000 61 -18.9357 2.00000 62 -18.9111 2.00000 63 -13.5511 2.00000 64 -13.5503 2.00000 65 -13.0101 2.00000 66 -13.0054 2.00000 67 -12.9450 2.00000 68 -12.9430 2.00000 69 -12.8744 2.00000 70 -12.8695 2.00000 71 -11.7728 2.00000 72 -11.7726 2.00000 73 -11.7716 2.00000 74 -11.7688 2.00000 75 -11.7472 2.00000 76 -11.7469 2.00000 77 -11.4563 2.00000 78 -11.4528 2.00000 79 -11.4271 2.00000 80 -11.4238 2.00000 81 -11.4202 2.00000 82 -11.4171 2.00000 83 -11.4032 2.00000 84 -11.3973 2.00000 85 -11.3726 2.00000 86 -11.3702 2.00000 87 -11.3449 2.00000 88 -11.3399 2.00000 89 -11.3170 2.00000 90 -11.3153 2.00000 91 -11.3144 2.00000 92 -11.3130 2.00000 93 -11.3030 2.00000 94 -11.3009 2.00000 95 -9.5754 2.00000 96 -9.3904 2.00000 97 -9.3684 2.00000 98 -9.3051 2.00000 99 -9.2062 2.00000 100 -9.1324 2.00000 101 -9.1079 2.00000 102 -8.9315 2.00000 103 -8.0914 2.00000 104 -8.0719 2.00000 105 -8.0064 2.00000 106 -7.9023 2.00000 107 -7.8679 2.00000 108 -7.8128 2.00000 109 -7.8010 2.00000 110 -7.7980 2.00000 111 -7.7566 2.00000 112 -7.6997 2.00000 113 -7.6820 2.00000 114 -7.6576 2.00000 115 -7.6195 2.00000 116 -7.5903 2.00000 117 -7.5437 2.00000 118 -7.5269 2.00000 119 -7.4995 2.00000 120 -7.4760 2.00000 121 -7.4429 2.00000 122 -7.3696 2.00000 123 -7.3382 2.00000 124 -7.2783 2.00000 125 -7.2217 2.00000 126 -7.1160 2.00000 127 -7.0556 2.00000 128 -7.0270 2.00000 129 -6.9125 2.00000 130 -6.9020 2.00000 131 -6.8408 2.00000 132 -6.7801 2.00000 133 -6.7711 2.00000 134 -6.7636 2.00000 135 -6.7009 2.00000 136 -6.6663 2.00000 137 -6.5208 2.00000 138 -6.5111 2.00000 139 -6.4948 2.00000 140 -6.4889 2.00000 141 -6.4462 2.00000 142 -6.3430 2.00000 143 -6.3378 2.00000 144 -6.3014 2.00000 145 -6.1355 2.00000 146 -6.0931 2.00000 147 -5.9086 2.00000 148 -5.9085 2.00000 149 -5.5354 2.00000 150 -5.4270 2.00000 151 -5.3794 2.00000 152 -5.3337 2.00000 153 -5.1435 2.00000 154 -5.1099 2.00000 155 -5.0537 2.00000 156 -5.0042 2.00000 157 -4.9808 2.00000 158 -4.8402 2.00000 159 -4.7128 2.00000 160 -4.6993 2.00000 161 -4.6924 2.00000 162 -4.6776 2.00000 163 -4.6343 2.00000 164 -4.5747 2.00000 165 -4.4879 2.00000 166 -4.4729 2.00000 167 -4.4264 2.00000 168 -4.3995 2.00000 169 -3.9455 2.00000 170 -3.9344 2.00000 171 -3.8913 2.00000 172 -3.7851 2.00000 173 -3.7554 2.00000 174 -3.7212 2.00000 175 -3.6386 2.00000 176 -3.6021 2.00000 177 -3.5336 2.00000 178 -3.5295 2.00000 179 -3.5120 2.00000 180 -3.5003 2.00000 181 -3.4609 2.00000 182 -3.4263 2.00000 183 -3.3934 2.00000 184 -3.3624 2.00000 185 -3.3207 2.00000 186 -3.3186 2.00000 187 -3.3166 2.00000 188 -3.2831 2.00000 189 -3.2698 2.00000 190 -3.2462 2.00000 191 -3.2423 2.00000 192 -3.2032 2.00000 193 -3.1859 2.00000 194 -3.1207 2.00000 195 -3.1156 2.00000 196 -3.0975 2.00000 197 -3.0284 2.00000 198 -2.9993 2.00000 199 -2.9729 2.00000 200 -2.9397 2.00000 201 -2.8894 2.00000 202 -2.8855 2.00000 203 -2.8396 2.00000 204 -2.8137 2.00000 205 -2.7876 2.00000 206 -2.7428 2.00000 207 -2.7203 2.00000 208 -2.7078 2.00000 209 -2.6007 2.00000 210 -2.5194 2.00000 211 -2.4603 2.00000 212 -2.4377 2.00000 213 -2.4173 2.00000 214 -2.3886 2.00000 215 -2.3660 2.00000 216 -2.3576 2.00000 217 -2.3271 2.00000 218 -2.2026 2.00000 219 -2.1859 2.00000 220 -2.1497 2.00000 221 -2.1243 2.00000 222 -2.1147 2.00000 223 -2.0689 2.00000 224 -2.0052 2.00000 225 -1.9710 2.00000 226 -1.9638 2.00000 227 -1.9588 2.00000 228 -1.9574 2.00000 229 -1.7008 2.00000 230 -1.6887 2.00000 231 -1.6767 2.00000 232 -1.6725 2.00000 233 -1.6491 2.00000 234 -1.6427 2.00000 235 -1.5875 2.00000 236 -1.5679 2.00000 237 -1.4935 2.00000 238 -1.4548 2.00000 239 -1.4465 2.00000 240 -1.4072 2.00000 241 -1.3574 2.00000 242 -1.3421 2.00000 243 -1.3366 2.00000 244 -1.3308 2.00000 245 -1.3091 2.00000 246 -1.2994 2.00000 247 -1.2369 2.00000 248 -1.2325 2.00000 249 -1.1863 2.00000 250 -1.1773 2.00000 251 -1.1660 2.00000 252 -1.1589 2.00000 253 -1.1299 2.00000 254 -1.1119 2.00000 255 -1.1005 2.00000 256 -1.0816 2.00000 257 -1.0799 2.00000 258 -1.0774 2.00000 259 -1.0713 2.00000 260 -1.0517 2.00000 261 -1.0338 2.00000 262 -1.0240 2.00000 263 -1.0115 2.00000 264 -0.9954 2.00000 265 -0.9889 2.00000 266 -0.9724 2.00000 267 -0.9551 2.00000 268 -0.9376 2.00000 269 -0.9164 2.00000 270 -0.9068 2.00000 271 -0.8856 2.00000 272 -0.8782 2.00000 273 -0.8373 2.00000 274 -0.8349 2.00000 275 -0.8133 2.00000 276 -0.7505 2.00000 277 -0.7208 2.00000 278 -0.6883 2.00000 279 -0.5278 2.00000 280 -0.5266 2.00000 281 5.2575 0.00000 282 5.4665 0.00000 283 5.6840 0.00000 284 5.7203 0.00000 285 5.7975 0.00000 286 5.9258 0.00000 287 6.1309 0.00000 288 6.4219 0.00000 289 6.7414 0.00000 290 6.7645 0.00000 291 6.8913 0.00000 292 7.0044 0.00000 293 7.0231 0.00000 294 7.0994 0.00000 295 7.1102 0.00000 296 7.1377 0.00000 297 7.1679 0.00000 298 7.2085 0.00000 299 7.2528 0.00000 300 7.3457 0.00000 301 7.3852 0.00000 302 7.4771 0.00000 303 7.5279 0.00000 304 7.5302 0.00000 305 7.5477 0.00000 306 7.6097 0.00000 307 7.6437 0.00000 308 7.6635 0.00000 309 7.6739 0.00000 310 7.7738 0.00000 311 7.7799 0.00000 312 7.7936 0.00000 313 7.7970 0.00000 314 7.8748 0.00000 315 7.8827 0.00000 316 7.9136 0.00000 317 7.9620 0.00000 318 7.9965 0.00000 319 8.0042 0.00000 320 8.0248 0.00000 321 8.0600 0.00000 322 8.0966 0.00000 323 8.1228 0.00000 324 8.1639 0.00000 325 8.2019 0.00000 326 8.2172 0.00000 327 8.2325 0.00000 328 8.2997 0.00000 329 8.3372 0.00000 330 8.3719 0.00000 331 8.3924 0.00000 332 8.4271 0.00000 333 8.4601 0.00000 334 8.5099 0.00000 335 8.5315 0.00000 336 8.5431 0.00000 337 8.5879 0.00000 338 8.5981 0.00000 339 8.6378 0.00000 340 8.6438 0.00000 341 8.6862 0.00000 342 8.6938 0.00000 343 8.7169 0.00000 344 8.8145 0.00000 345 8.8194 0.00000 346 8.9040 0.00000 347 8.9239 0.00000 348 8.9348 0.00000 349 8.9884 0.00000 350 8.9908 0.00000 351 9.0264 0.00000 352 9.0337 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.117 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.802 -0.000 -0.000 -16.553 -0.000 -0.000 -0.000 -0.001 -0.000 -16.804 0.000 -0.000 -16.556 0.000 -0.001 -0.001 -0.000 0.000 -16.803 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.556 0.000 -0.000 -16.304 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.022 0.000 0.011 0.022 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.065 0.010 0.000 -0.057 0.002 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.192 0.000 0.000 -1.190 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.011 0.065 0.000 3.044 -0.041 0.000 -1.071 0.041 0.000 0.000 0.028 -0.013 -0.005 -0.022 0.010 0.000 -0.041 3.204 0.000 0.041 -1.212 0.000 0.000 -0.016 -0.010 -0.009 0.000 0.000 -1.190 0.000 0.000 1.201 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.011 -0.057 0.000 -1.071 0.041 0.000 1.109 -0.042 0.000 0.000 -0.023 0.013 0.004 0.022 0.002 0.000 0.041 -1.212 0.000 -0.042 1.232 0.000 0.000 0.013 0.009 0.010 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.016 0.000 -0.023 0.013 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.009 0.000 0.004 0.010 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2906610 Edisp (eV): -12.29384 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.37780 1126.37780 1126.37780 Ewald -5148.10809 -8221.99953 -7113.86268 0.00001 -0.00013 388.90453 Hartree 6053.43213 3991.74612 4423.31275 0.00001 0.00000 274.38149 E(xc) -2508.46957 -2513.32043 -2509.43043 0.00003 0.00000 1.11522 Local -9159.12518 -4247.31473 -5561.85962 0.00024 0.00002 -647.31166 n-local -683.58360 -693.28991 -682.66991 0.00281 -0.00278 -2.37421 augment 156.84841 170.85572 155.37482 -0.00066 -0.00002 -0.27899 Kinetic 10176.61948 10402.21795 10175.93200 0.06548 -0.00046 -14.61878 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99789 -14.99664 -13.73218 0.00000 -0.00000 0.45649 ------------------------------------------------------------------------------------- Total -0.00651 0.27636 -0.55745 0.00000 0.00000 0.27409 in kB -0.00680 0.28883 -0.58261 0.00000 0.00000 0.28646 external pressure = -0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1533.00 direct lattice vectors reciprocal lattice vectors 19.923450944 0.000000000 -0.245185173 0.050252523 -0.062329786 0.004909269 9.961725472 8.021846918 -0.122592587 0.000000000 0.124659572 0.000000000 -0.938174277 0.000000000 9.603390015 0.001283003 0.000000000 0.104255235 length of vectors 19.924959555 12.790661879 9.649107251 0.080214832 0.124659572 0.104263129 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.101E-05 0.548E+02 0.125E+03 -.101E-04 -.551E+02 0.500E+00 -.136E-19 0.321E+00 -.918E-03 0.777E-07 0.157E-02 0.125E+03 -.101E-05 -.548E+02 -.125E+03 0.101E-04 0.551E+02 -.500E+00 0.136E-19 -.321E+00 0.918E-03 -.777E-07 -.157E-02 -.142E+03 -.310E-05 0.642E+02 0.141E+03 0.194E-04 -.644E+02 0.527E+00 0.000E+00 0.144E+00 -.105E-02 -.547E-07 0.820E-03 0.142E+03 0.310E-05 -.642E+02 -.141E+03 -.194E-04 0.644E+02 -.527E+00 0.000E+00 -.144E+00 0.105E-02 0.547E-07 -.820E-03 -.339E+02 -.730E+02 -.648E+02 0.333E+02 0.725E+02 0.653E+02 0.509E+00 0.514E+00 -.370E+00 0.130E-03 0.928E-03 -.937E-03 0.339E+02 -.730E+02 0.648E+02 -.333E+02 0.725E+02 -.653E+02 -.509E+00 0.514E+00 0.370E+00 -.130E-03 0.928E-03 0.937E-03 0.339E+02 0.730E+02 0.648E+02 -.333E+02 -.725E+02 -.653E+02 -.509E+00 -.514E+00 0.370E+00 -.130E-03 -.928E-03 0.937E-03 -.339E+02 0.730E+02 -.648E+02 0.333E+02 -.725E+02 0.653E+02 0.509E+00 -.514E+00 -.370E+00 0.130E-03 -.928E-03 -.937E-03 -.785E-12 0.753E-14 -.227E-11 0.168E-13 0.128E-14 0.677E-14 -.157E-24 0.000E+00 0.000E+00 0.103E-12 0.481E-12 -.559E-12 0.133E-13 0.123E-15 0.202E-13 0.777E-15 -.389E-14 -.199E-13 -.258E-25 0.000E+00 -.207E-24 -.145E-11 -.477E-12 0.732E-12 -.173E-13 0.138E-14 -.414E-14 -.237E-13 -.810E-14 0.700E-14 0.711E-25 0.000E+00 0.000E+00 0.553E-12 0.114E-11 -.821E-12 0.967E-12 0.316E-11 0.228E-11 0.199E-13 -.164E-13 0.879E-14 0.102E-23 0.000E+00 0.000E+00 0.828E-12 -.931E-12 -.117E-12 -.398E+00 0.169E+00 0.102E+01 0.407E+00 -.393E-02 -.132E+01 -.713E-02 -.135E+00 0.294E+00 0.503E-04 -.629E-04 0.823E-03 0.398E+00 0.169E+00 -.102E+01 -.407E+00 -.394E-02 0.132E+01 0.713E-02 -.135E+00 -.294E+00 -.503E-04 -.629E-04 -.823E-03 0.398E+00 -.169E+00 -.102E+01 -.407E+00 0.393E-02 0.132E+01 0.713E-02 0.135E+00 -.294E+00 -.503E-04 0.629E-04 -.823E-03 -.398E+00 -.169E+00 0.102E+01 0.407E+00 0.394E-02 -.132E+01 -.713E-02 0.135E+00 0.294E+00 0.503E-04 0.629E-04 0.823E-03 -.528E+02 0.588E+01 -.754E+01 0.519E+02 -.779E+01 0.797E+01 0.927E+00 0.192E+01 -.445E+00 -.168E-02 -.270E-03 -.281E-04 0.528E+02 0.588E+01 0.754E+01 -.519E+02 -.779E+01 -.797E+01 -.927E+00 0.192E+01 0.445E+00 0.168E-02 -.270E-03 0.280E-04 0.528E+02 -.588E+01 0.754E+01 -.519E+02 0.779E+01 -.797E+01 -.927E+00 -.192E+01 0.445E+00 0.168E-02 0.270E-03 0.281E-04 -.528E+02 -.588E+01 -.754E+01 0.519E+02 0.779E+01 0.797E+01 0.927E+00 -.192E+01 -.445E+00 -.168E-02 0.270E-03 -.280E-04 0.540E+02 -.665E+01 0.119E+02 -.566E+02 0.827E+01 -.118E+02 0.254E+01 -.160E+01 -.305E-01 -.817E-03 -.237E-02 -.683E-03 -.540E+02 -.665E+01 -.119E+02 0.566E+02 0.827E+01 0.118E+02 -.254E+01 -.160E+01 0.305E-01 0.817E-03 -.237E-02 0.683E-03 -.540E+02 0.665E+01 -.119E+02 0.566E+02 -.827E+01 0.118E+02 -.254E+01 0.160E+01 0.305E-01 0.817E-03 0.237E-02 0.683E-03 0.540E+02 0.665E+01 0.119E+02 -.566E+02 -.827E+01 -.118E+02 0.254E+01 0.160E+01 -.305E-01 -.817E-03 0.237E-02 -.683E-03 0.806E+01 -.648E-06 -.545E+02 -.842E+01 0.107E-04 0.547E+02 0.359E+00 0.000E+00 -.229E+00 -.121E-02 -.713E-07 0.370E-02 -.806E+01 0.648E-06 0.545E+02 0.842E+01 -.107E-04 -.547E+02 -.359E+00 0.000E+00 0.229E+00 0.121E-02 0.713E-07 -.370E-02 0.363E+02 -.825E-06 0.715E+02 -.369E+02 0.750E-05 -.719E+02 0.581E+00 0.000E+00 0.463E+00 0.183E-02 -.285E-07 0.461E-02 -.363E+02 0.825E-06 -.715E+02 0.369E+02 -.750E-05 0.719E+02 -.581E+00 0.000E+00 -.463E+00 -.183E-02 0.285E-07 -.461E-02 0.209E+02 -.819E+02 0.319E+02 -.212E+02 0.821E+02 -.324E+02 0.254E+00 -.141E+00 0.406E+00 -.226E-02 0.979E-04 -.141E-02 -.209E+02 -.819E+02 -.319E+02 0.212E+02 0.821E+02 0.324E+02 -.254E+00 -.141E+00 -.406E+00 0.226E-02 0.979E-04 0.141E-02 -.209E+02 0.819E+02 -.319E+02 0.212E+02 -.821E+02 0.324E+02 -.254E+00 0.141E+00 -.406E+00 0.226E-02 -.979E-04 0.141E-02 0.209E+02 0.819E+02 0.319E+02 -.212E+02 -.821E+02 -.324E+02 0.254E+00 0.141E+00 0.406E+00 -.226E-02 -.979E-04 -.141E-02 0.218E+02 -.230E+03 0.101E+03 -.317E+02 0.265E+03 -.122E+03 0.993E+01 -.353E+02 0.204E+02 0.703E-03 -.162E-02 0.124E-02 -.218E+02 -.230E+03 -.101E+03 0.317E+02 0.265E+03 0.122E+03 -.993E+01 -.353E+02 -.204E+02 -.704E-03 -.162E-02 -.124E-02 -.218E+02 0.230E+03 -.101E+03 0.317E+02 -.265E+03 0.122E+03 -.993E+01 0.353E+02 -.204E+02 -.703E-03 0.162E-02 -.124E-02 0.218E+02 0.230E+03 0.101E+03 -.317E+02 -.265E+03 -.122E+03 0.993E+01 0.353E+02 0.204E+02 0.704E-03 0.162E-02 0.124E-02 0.113E+02 0.235E+03 0.112E+03 -.197E+02 -.271E+03 -.134E+03 0.844E+01 0.360E+02 0.224E+02 -.136E-02 -.255E-02 0.177E-02 -.113E+02 0.235E+03 -.112E+03 0.197E+02 -.271E+03 0.134E+03 -.844E+01 0.360E+02 -.224E+02 0.136E-02 -.255E-02 -.177E-02 -.113E+02 -.235E+03 -.112E+03 0.197E+02 0.271E+03 0.134E+03 -.844E+01 -.360E+02 -.224E+02 0.136E-02 0.255E-02 -.177E-02 0.113E+02 -.235E+03 0.112E+03 -.197E+02 0.271E+03 -.134E+03 0.844E+01 -.360E+02 0.224E+02 -.136E-02 0.255E-02 0.177E-02 0.365E+02 0.168E+02 -.234E+03 -.507E+02 -.189E+02 0.275E+03 0.144E+02 0.203E+01 -.409E+02 0.167E-03 -.153E-03 -.291E-02 -.365E+02 0.168E+02 0.234E+03 0.507E+02 -.189E+02 -.275E+03 -.144E+02 0.203E+01 0.409E+02 -.167E-03 -.153E-03 0.291E-02 -.365E+02 -.168E+02 0.234E+03 0.507E+02 0.189E+02 -.275E+03 -.144E+02 -.203E+01 0.409E+02 -.167E-03 0.153E-03 0.291E-02 0.365E+02 -.168E+02 -.234E+03 -.507E+02 0.189E+02 0.275E+03 0.144E+02 -.203E+01 -.409E+02 0.167E-03 0.153E-03 -.291E-02 -.118E+02 -.203E+03 0.981E+02 0.329E+01 0.238E+03 -.114E+03 0.853E+01 -.340E+02 0.163E+02 -.140E-02 0.168E-02 0.711E-03 0.118E+02 -.203E+03 -.981E+02 -.329E+01 0.238E+03 0.114E+03 -.853E+01 -.340E+02 -.163E+02 0.140E-02 0.168E-02 -.711E-03 0.118E+02 0.203E+03 -.981E+02 -.329E+01 -.238E+03 0.114E+03 -.853E+01 0.340E+02 -.163E+02 0.140E-02 -.168E-02 -.711E-03 -.118E+02 0.203E+03 0.981E+02 0.329E+01 -.238E+03 -.114E+03 0.853E+01 0.340E+02 0.163E+02 -.140E-02 -.168E-02 0.711E-03 0.513E+01 0.194E+03 0.104E+03 -.155E+02 -.226E+03 -.119E+03 0.104E+02 0.320E+02 0.159E+02 -.409E-03 -.753E-03 -.132E-03 -.513E+01 0.194E+03 -.104E+03 0.155E+02 -.226E+03 0.119E+03 -.104E+02 0.320E+02 -.159E+02 0.409E-03 -.753E-03 0.132E-03 -.513E+01 -.194E+03 -.104E+03 0.155E+02 0.226E+03 0.119E+03 -.104E+02 -.320E+02 -.159E+02 0.409E-03 0.753E-03 0.132E-03 0.513E+01 -.194E+03 0.104E+03 -.155E+02 0.226E+03 -.119E+03 0.104E+02 -.320E+02 0.159E+02 -.409E-03 0.753E-03 -.132E-03 0.235E+02 -.171E+02 -.224E+03 -.361E+02 0.189E+02 0.263E+03 0.126E+02 -.182E+01 -.389E+02 0.189E-02 -.137E-02 -.191E-02 -.235E+02 -.171E+02 0.224E+03 0.361E+02 0.189E+02 -.263E+03 -.126E+02 -.182E+01 0.389E+02 -.189E-02 -.137E-02 0.191E-02 -.235E+02 0.171E+02 0.224E+03 0.361E+02 -.189E+02 -.263E+03 -.126E+02 0.182E+01 0.389E+02 -.189E-02 0.137E-02 0.191E-02 0.235E+02 0.171E+02 -.224E+03 -.361E+02 -.189E+02 0.263E+03 0.126E+02 0.182E+01 -.389E+02 0.189E-02 0.137E-02 -.191E-02 -.246E+03 -.467E+02 -.138E+02 0.287E+03 0.531E+02 0.179E+02 -.403E+02 -.634E+01 -.408E+01 -.825E-03 -.555E-04 0.993E-03 0.246E+03 -.467E+02 0.138E+02 -.287E+03 0.531E+02 -.179E+02 0.403E+02 -.634E+01 0.408E+01 0.825E-03 -.556E-04 -.993E-03 0.246E+03 0.467E+02 0.138E+02 -.287E+03 -.531E+02 -.179E+02 0.403E+02 0.634E+01 0.408E+01 0.825E-03 0.555E-04 -.993E-03 -.246E+03 0.467E+02 -.138E+02 0.287E+03 -.531E+02 0.179E+02 -.403E+02 0.634E+01 -.408E+01 -.825E-03 0.556E-04 0.993E-03 -.281E+03 0.170E+02 -.120E+01 0.328E+03 -.189E+02 0.221E+01 -.469E+02 0.191E+01 -.104E+01 -.224E-02 -.178E-03 0.128E-02 0.281E+03 0.170E+02 0.120E+01 -.328E+03 -.189E+02 -.221E+01 0.469E+02 0.191E+01 0.104E+01 0.224E-02 -.178E-03 -.128E-02 0.281E+03 -.170E+02 0.120E+01 -.328E+03 0.189E+02 -.221E+01 0.469E+02 -.191E+01 0.104E+01 0.224E-02 0.178E-03 -.128E-02 -.281E+03 -.170E+02 -.120E+01 0.328E+03 0.189E+02 0.221E+01 -.469E+02 -.191E+01 -.104E+01 -.224E-02 0.178E-03 0.128E-02 -.126E+02 0.206E-05 -.124E+03 -.236E+01 0.217E-05 0.920E+02 0.149E+02 0.000E+00 0.318E+02 -.372E-02 0.106E-06 0.267E-02 0.126E+02 -.206E-05 0.124E+03 0.236E+01 -.217E-05 -.920E+02 -.149E+02 0.000E+00 -.318E+02 0.372E-02 -.106E-06 -.267E-02 -.560E+00 0.277E-05 -.110E+03 -.381E+01 -.444E-06 0.773E+02 0.440E+01 0.000E+00 0.329E+02 -.164E-04 0.143E-07 -.162E-02 0.560E+00 -.277E-05 0.110E+03 0.381E+01 0.444E-06 -.773E+02 -.440E+01 0.000E+00 -.329E+02 0.164E-04 -.143E-07 0.162E-02 0.276E+02 0.531E+02 -.206E+01 -.320E+02 -.212E+02 -.810E+01 0.444E+01 -.319E+02 0.102E+02 -.805E-03 0.608E-03 -.840E-03 -.276E+02 0.531E+02 0.206E+01 0.320E+02 -.212E+02 0.810E+01 -.444E+01 -.319E+02 -.102E+02 0.804E-03 0.608E-03 0.840E-03 -.276E+02 -.531E+02 0.206E+01 0.320E+02 0.212E+02 0.810E+01 -.444E+01 0.319E+02 -.102E+02 0.805E-03 -.608E-03 0.840E-03 0.276E+02 -.531E+02 -.206E+01 -.320E+02 0.212E+02 -.810E+01 0.444E+01 0.319E+02 0.102E+02 -.804E-03 -.608E-03 -.840E-03 0.199E+02 -.107E+03 0.156E+03 -.550E+02 0.100E+03 -.174E+03 0.351E+02 0.676E+01 0.183E+02 -.122E-03 0.675E-03 0.140E-02 -.199E+02 -.107E+03 -.156E+03 0.550E+02 0.100E+03 0.174E+03 -.351E+02 0.676E+01 -.183E+02 0.121E-03 0.675E-03 -.140E-02 -.199E+02 0.107E+03 -.156E+03 0.550E+02 -.100E+03 0.174E+03 -.351E+02 -.676E+01 -.183E+02 0.122E-03 -.675E-03 -.140E-02 0.199E+02 0.107E+03 0.156E+03 -.550E+02 -.100E+03 -.174E+03 0.351E+02 -.676E+01 0.183E+02 -.121E-03 -.675E-03 0.140E-02 0.216E+02 0.982E+02 0.124E+03 -.582E+02 -.854E+02 -.128E+03 0.367E+02 -.128E+02 0.435E+01 0.103E-02 -.114E-02 -.431E-02 -.216E+02 0.982E+02 -.124E+03 0.582E+02 -.854E+02 0.128E+03 -.367E+02 -.128E+02 -.435E+01 -.103E-02 -.114E-02 0.431E-02 -.216E+02 -.982E+02 -.124E+03 0.582E+02 0.854E+02 0.128E+03 -.367E+02 0.128E+02 -.435E+01 -.103E-02 0.114E-02 0.431E-02 0.216E+02 -.982E+02 0.124E+03 -.582E+02 0.854E+02 -.128E+03 0.367E+02 0.128E+02 0.435E+01 0.103E-02 0.114E-02 -.431E-02 -.170E+02 0.338E+02 -.284E+02 0.386E+02 -.118E+02 0.416E+02 -.216E+02 -.220E+02 -.132E+02 -.444E-03 -.666E-03 0.748E-03 0.170E+02 0.338E+02 0.284E+02 -.386E+02 -.118E+02 -.416E+02 0.216E+02 -.220E+02 0.132E+02 0.444E-03 -.666E-03 -.748E-03 0.170E+02 -.338E+02 0.284E+02 -.386E+02 0.118E+02 -.416E+02 0.216E+02 0.220E+02 0.132E+02 0.444E-03 0.666E-03 -.748E-03 -.170E+02 -.338E+02 -.284E+02 0.386E+02 0.118E+02 0.416E+02 -.216E+02 0.220E+02 -.132E+02 -.444E-03 0.666E-03 0.748E-03 0.357E+02 0.280E-05 -.535E+02 -.642E+02 -.108E-05 0.307E+02 0.284E+02 0.000E+00 0.228E+02 0.793E-03 0.272E-07 -.292E-02 -.357E+02 -.280E-05 0.535E+02 0.642E+02 0.108E-05 -.307E+02 -.284E+02 0.000E+00 -.228E+02 -.793E-03 -.272E-07 0.292E-02 -.741E+02 0.201E-05 -.347E+02 0.821E+02 0.923E-07 0.359E+02 -.791E+01 0.000E+00 -.120E+01 -.461E-03 -.167E-07 0.152E-03 0.741E+02 -.201E-05 0.347E+02 -.821E+02 -.923E-07 -.359E+02 0.791E+01 0.000E+00 0.120E+01 0.461E-03 0.167E-07 -.152E-03 0.289E+02 0.934E-07 -.953E+02 -.326E+02 0.440E-06 0.103E+03 0.378E+01 0.000E+00 -.758E+01 0.301E-03 -.158E-07 -.139E-03 -.289E+02 -.934E-07 0.953E+02 0.326E+02 -.440E-06 -.103E+03 -.378E+01 0.000E+00 0.758E+01 -.301E-03 0.158E-07 0.139E-03 -.541E+02 0.102E-05 -.391E+02 0.609E+02 0.387E-07 0.420E+02 -.682E+01 0.424E-21 -.283E+01 0.984E-04 0.518E-08 -.163E-03 0.541E+02 -.102E-05 0.391E+02 -.609E+02 -.387E-07 -.420E+02 0.682E+01 -.424E-21 0.283E+01 -.984E-04 -.518E-08 0.163E-03 0.480E+02 -.273E-06 -.899E+02 -.532E+02 0.151E-06 0.966E+02 0.519E+01 0.000E+00 -.666E+01 0.629E-05 0.263E-08 -.293E-03 -.480E+02 0.273E-06 0.899E+02 0.532E+02 -.151E-06 -.966E+02 -.519E+01 0.000E+00 0.666E+01 -.629E-05 -.263E-08 0.293E-03 -.351E+02 0.278E+02 -.495E+02 0.394E+02 -.297E+02 0.547E+02 -.432E+01 0.194E+01 -.522E+01 -.277E-03 0.145E-03 -.466E-03 0.351E+02 0.278E+02 0.495E+02 -.394E+02 -.297E+02 -.547E+02 0.432E+01 0.194E+01 0.522E+01 0.277E-03 0.145E-03 0.466E-03 0.351E+02 -.278E+02 0.495E+02 -.394E+02 0.297E+02 -.547E+02 0.432E+01 -.194E+01 0.522E+01 0.277E-03 -.145E-03 0.466E-03 -.351E+02 -.278E+02 -.495E+02 0.394E+02 0.297E+02 0.547E+02 -.432E+01 -.194E+01 -.522E+01 -.277E-03 -.145E-03 -.466E-03 0.423E+02 0.649E+02 0.193E+02 -.465E+02 -.711E+02 -.212E+02 0.424E+01 0.609E+01 0.189E+01 -.275E-03 0.321E-04 -.189E-03 -.423E+02 0.649E+02 -.193E+02 0.465E+02 -.711E+02 0.212E+02 -.424E+01 0.609E+01 -.189E+01 0.275E-03 0.321E-04 0.189E-03 -.423E+02 -.649E+02 -.193E+02 0.465E+02 0.711E+02 0.212E+02 -.424E+01 -.609E+01 -.189E+01 0.275E-03 -.321E-04 0.189E-03 0.423E+02 -.649E+02 0.193E+02 -.465E+02 0.711E+02 -.212E+02 0.424E+01 -.609E+01 0.189E+01 -.275E-03 -.321E-04 -.189E-03 -.628E+02 -.188E+02 0.468E+02 0.698E+02 0.185E+02 -.504E+02 -.699E+01 0.337E+00 0.357E+01 0.161E-03 0.116E-04 0.311E-04 0.628E+02 -.188E+02 -.468E+02 -.698E+02 0.185E+02 0.504E+02 0.699E+01 0.337E+00 -.357E+01 -.161E-03 0.116E-04 -.311E-04 0.628E+02 0.188E+02 -.468E+02 -.698E+02 -.185E+02 0.504E+02 0.699E+01 -.337E+00 -.357E+01 -.161E-03 -.116E-04 -.311E-04 -.628E+02 0.188E+02 0.468E+02 0.698E+02 -.185E+02 -.504E+02 -.699E+01 -.337E+00 0.357E+01 0.161E-03 -.116E-04 0.311E-04 -.192E+02 -.457E+02 -.241E+02 0.204E+02 0.493E+02 0.311E+02 -.129E+01 -.355E+01 -.690E+01 -.454E-04 0.204E-03 0.430E-03 0.192E+02 -.457E+02 0.241E+02 -.204E+02 0.493E+02 -.311E+02 0.129E+01 -.355E+01 0.690E+01 0.454E-04 0.204E-03 -.430E-03 0.192E+02 0.457E+02 0.241E+02 -.204E+02 -.493E+02 -.311E+02 0.129E+01 0.355E+01 0.690E+01 0.454E-04 -.204E-03 -.430E-03 -.192E+02 0.457E+02 -.241E+02 0.204E+02 -.493E+02 0.311E+02 -.129E+01 0.355E+01 -.690E+01 -.454E-04 -.204E-03 0.430E-03 -.535E+02 0.280E+02 0.655E+02 0.592E+02 -.288E+02 -.716E+02 -.570E+01 0.719E+00 0.610E+01 0.137E-03 -.250E-03 -.511E-03 0.535E+02 0.280E+02 -.655E+02 -.592E+02 -.288E+02 0.716E+02 0.570E+01 0.719E+00 -.610E+01 -.137E-03 -.250E-03 0.511E-03 0.535E+02 -.280E+02 -.655E+02 -.592E+02 0.288E+02 0.716E+02 0.570E+01 -.719E+00 -.610E+01 -.137E-03 0.250E-03 0.511E-03 -.535E+02 -.280E+02 0.655E+02 0.592E+02 0.288E+02 -.716E+02 -.570E+01 -.719E+00 0.610E+01 0.137E-03 0.250E-03 -.511E-03 -.297E+02 0.482E+02 -.231E+02 0.323E+02 -.520E+02 0.295E+02 -.255E+01 0.381E+01 -.644E+01 0.687E-04 -.595E-03 0.158E-03 0.297E+02 0.482E+02 0.231E+02 -.323E+02 -.520E+02 -.295E+02 0.255E+01 0.381E+01 0.644E+01 -.687E-04 -.595E-03 -.158E-03 0.297E+02 -.482E+02 0.231E+02 -.323E+02 0.520E+02 -.295E+02 0.255E+01 -.381E+01 0.644E+01 -.687E-04 0.595E-03 -.158E-03 -.297E+02 -.482E+02 -.231E+02 0.323E+02 0.520E+02 0.295E+02 -.255E+01 -.381E+01 -.644E+01 0.687E-04 0.595E-03 0.158E-03 -.287E+01 0.802E+02 -.235E+01 0.359E+01 -.880E+02 0.168E+01 -.747E+00 0.769E+01 0.662E+00 -.104E-03 -.205E-03 0.825E-04 0.287E+01 0.802E+02 0.235E+01 -.359E+01 -.880E+02 -.168E+01 0.747E+00 0.769E+01 -.662E+00 0.104E-03 -.205E-03 -.825E-04 0.287E+01 -.802E+02 0.235E+01 -.359E+01 0.880E+02 -.168E+01 0.747E+00 -.769E+01 -.662E+00 0.104E-03 0.205E-03 -.825E-04 -.287E+01 -.802E+02 -.235E+01 0.359E+01 0.880E+02 0.168E+01 -.747E+00 -.769E+01 0.662E+00 -.104E-03 0.205E-03 0.825E-04 0.467E+02 -.111E+02 0.215E+02 -.535E+02 0.129E+02 -.253E+02 0.679E+01 -.183E+01 0.380E+01 -.441E-04 -.671E-04 0.193E-03 -.467E+02 -.111E+02 -.215E+02 0.535E+02 0.129E+02 0.253E+02 -.679E+01 -.183E+01 -.380E+01 0.440E-04 -.671E-04 -.193E-03 -.467E+02 0.111E+02 -.215E+02 0.535E+02 -.129E+02 0.253E+02 -.679E+01 0.183E+01 -.380E+01 0.441E-04 0.671E-04 -.193E-03 0.467E+02 0.111E+02 0.215E+02 -.535E+02 -.129E+02 -.253E+02 0.679E+01 0.183E+01 0.380E+01 -.440E-04 0.671E-04 0.193E-03 -.592E+02 -.349E-06 0.158E+02 0.663E+02 -.126E-05 -.183E+02 -.707E+01 0.000E+00 0.251E+01 -.336E-03 0.163E-07 -.786E-04 0.592E+02 0.349E-06 -.158E+02 -.663E+02 0.126E-05 0.183E+02 0.707E+01 0.000E+00 -.251E+01 0.336E-03 -.163E-07 0.786E-04 0.133E+02 -.186E-06 -.801E+02 -.137E+02 -.104E-06 0.883E+02 0.410E+00 -.424E-21 -.813E+01 -.409E-04 0.142E-07 -.195E-03 -.133E+02 0.186E-06 0.801E+02 0.137E+02 0.104E-06 -.883E+02 -.410E+00 0.424E-21 0.813E+01 0.409E-04 -.142E-07 0.195E-03 ----------------------------------------------------------------------------------------------- 0.340E-10 0.354E-10 -.105E-09 -.234E-12 -.583E-12 -.227E-12 -.329E-13 0.355E-14 -.178E-14 0.113E-10 -.148E-12 -.108E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44719 -0.00000 3.86970 -0.002347 0.000000 -0.004449 5.53809 -0.00000 5.48850 0.002347 0.000000 0.004449 2.91920 -0.00000 8.88072 -0.001066 0.000000 0.003251 16.06608 -0.00000 0.47749 0.001066 0.000000 -0.003251 23.02987 4.93020 7.78384 -0.012183 -0.001992 0.011991 15.87886 4.93020 1.32918 0.012183 -0.001992 -0.011991 5.91714 3.09165 1.45177 0.012183 0.001992 -0.011991 13.06814 3.09165 7.90643 -0.012183 0.001992 0.011991 9.49264 -0.00000 4.67910 -0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51178 4.01092 4.74040 -0.000000 0.000000 -0.000000 14.47350 4.01092 4.61781 -0.000000 0.000000 -0.000000 19.72612 4.01331 2.13214 0.002615 0.013123 -0.011183 19.18261 4.01331 6.98088 -0.002615 0.013123 0.011183 9.22088 4.00853 7.10347 -0.002615 -0.013123 0.011183 9.76440 4.00853 2.25474 0.002615 -0.013123 -0.011183 21.35320 5.27104 4.70224 -0.017421 0.000587 0.002979 17.55553 5.27104 4.41078 0.017421 0.000587 -0.002979 7.59380 2.75080 4.53338 0.017421 -0.000587 -0.002979 11.39147 2.75080 4.82483 -0.017421 -0.000587 0.002979 17.05674 2.75341 9.27171 -0.000736 0.000154 0.007352 21.85199 2.75341 -0.15869 0.000736 0.000154 -0.007352 11.89026 5.26844 -0.03610 0.000736 -0.000154 -0.007352 7.09501 5.26844 9.39430 -0.000736 -0.000154 0.007352 3.92491 -0.00000 2.54280 0.002197 0.000000 0.008849 15.06037 -0.00000 6.81540 -0.002197 0.000000 -0.008849 2.24378 -0.00000 5.77066 0.003874 0.000000 0.015051 16.74150 -0.00000 3.58755 -0.003874 0.000000 -0.015051 23.45646 6.22523 0.99926 0.006022 0.002188 -0.006938 15.45227 6.22523 8.11376 -0.006022 0.002188 0.006938 5.49055 1.79662 8.23636 -0.006022 -0.002188 0.006938 13.49473 1.79662 1.12185 0.006022 -0.002188 -0.006938 20.45407 3.86275 8.56876 0.006437 0.017954 0.008013 18.45465 3.86275 0.54426 -0.006437 0.017954 -0.008013 8.49293 4.15910 0.66685 -0.006437 -0.017954 -0.008013 10.49235 4.15910 8.69135 0.006437 -0.017954 0.008013 20.95183 4.16699 3.80346 -0.010748 -0.016909 0.009062 17.95690 4.16699 5.30956 0.010748 -0.016909 -0.009062 7.99517 3.85486 5.43216 0.010748 0.016909 -0.009062 10.99011 3.85486 3.92605 -0.010748 0.016909 0.009062 20.76829 5.08108 6.04474 0.012955 -0.015223 -0.011079 18.14043 5.08108 3.06828 -0.012955 -0.015223 0.011079 8.17871 2.94076 3.19087 -0.012955 0.015223 0.011079 10.80657 2.94076 6.16734 0.012955 0.015223 -0.011079 20.90788 6.58538 4.11748 0.008483 0.028642 -0.007239 18.00084 6.58538 4.99554 -0.008483 0.028642 0.007239 8.03912 1.43646 5.11813 -0.008483 -0.028642 0.007239 10.94616 1.43646 4.24007 0.008483 -0.028642 -0.007239 20.39076 1.45338 8.86869 0.012943 -0.009773 0.011136 18.51797 1.45338 0.24433 -0.012943 -0.009773 -0.011136 8.55624 6.56846 0.36692 -0.012943 0.009773 -0.011136 10.42903 6.56846 8.99128 0.012943 0.009773 0.011136 21.31658 2.95839 1.21861 0.009776 0.001393 -0.025971 17.59214 2.95839 7.89441 -0.009776 0.001393 0.025971 7.63042 5.06346 8.01700 -0.009776 -0.001393 0.025971 11.35486 5.06346 1.34121 0.009776 -0.001393 -0.025971 22.83989 5.34311 4.80819 0.016105 0.001178 0.011768 16.06883 5.34311 4.30483 -0.016105 0.001178 -0.011768 6.10711 2.67873 4.42742 -0.016105 -0.001178 -0.011768 12.87817 2.67873 4.93078 0.016105 -0.001178 0.011768 3.39866 2.68996 0.10462 -0.014508 0.005191 0.003625 15.58661 2.68996 9.25358 0.014508 0.005191 -0.003625 25.54834 5.33189 9.13099 0.014508 -0.005191 -0.003625 13.36039 5.33189 -0.01797 -0.014508 -0.005191 0.003625 0.77313 -0.00000 1.92736 -0.038188 0.000000 0.008414 18.21215 -0.00000 7.43085 0.038188 0.000000 -0.008414 10.00581 -0.00000 6.64148 0.022672 0.000000 0.022097 8.97946 -0.00000 2.71672 -0.022672 0.000000 -0.022097 3.64923 2.73297 6.11870 0.003202 -0.000813 0.015822 15.33604 2.73297 3.23951 -0.003202 -0.000813 -0.015822 25.29777 5.28888 3.11692 -0.003202 0.000813 -0.015822 13.61096 5.28888 5.99610 0.003202 0.000813 0.015822 20.45532 5.83867 1.47125 -0.001392 0.002714 0.001002 18.45341 5.83867 7.64177 0.001392 0.002714 -0.001002 8.49168 2.18318 7.76436 0.001392 -0.002714 -0.001002 10.49359 2.18318 1.59384 -0.001392 -0.002714 0.001002 19.82513 2.17614 6.23140 0.028875 0.007335 0.002547 19.08360 2.17614 2.88162 -0.028875 0.007335 -0.002547 9.12187 5.84571 3.00421 -0.028875 -0.007335 -0.002547 9.86340 5.84571 6.35399 0.028875 -0.007335 0.002547 3.61269 3.00219 3.19167 -0.001403 0.012229 0.005521 15.37259 3.00219 6.16654 0.001403 0.012229 -0.005521 25.33431 5.01966 6.04395 0.001403 -0.012229 -0.005521 13.57441 5.01966 3.06907 -0.001403 -0.012229 0.005521 12.27738 -0.00000 7.94026 -0.024395 0.000000 -0.026749 6.70789 -0.00000 1.41794 0.024395 0.000000 0.026749 1.74307 -0.00000 2.09072 -0.006303 0.000000 0.016510 17.24221 -0.00000 7.26749 0.006303 0.000000 -0.016510 0.35030 -0.00000 2.80269 0.010444 0.000000 -0.019490 18.63498 -0.00000 6.55551 -0.010444 0.000000 0.019490 10.92245 -0.00000 7.03872 0.000680 0.000000 0.026748 8.06282 -0.00000 2.31949 -0.000680 0.000000 -0.026748 9.41264 -0.00000 7.41134 0.012374 0.000000 -0.014818 9.57264 -0.00000 1.94686 -0.012374 0.000000 0.014818 4.26030 2.43384 6.85975 0.006506 0.007699 -0.005896 14.72497 2.43384 2.49846 -0.006506 0.007699 0.005896 24.68670 5.58800 2.37587 -0.006506 -0.007699 0.005896 14.22203 5.58800 6.73715 0.006506 -0.007699 -0.005896 3.11373 1.93186 5.88421 -0.001989 -0.007303 -0.003510 15.87154 1.93186 3.47399 0.001989 -0.007303 0.003510 25.83327 6.08999 3.35140 0.001989 0.007303 0.003510 13.07546 6.08999 5.76162 -0.001989 0.007303 -0.003510 21.34552 5.79900 1.04304 0.011256 -0.010197 -0.018257 17.56321 5.79900 8.06998 -0.011256 -0.010197 0.018257 7.60148 2.22285 8.19257 -0.011256 0.010197 0.018257 11.38379 2.22285 1.16564 0.011256 0.010197 -0.018257 20.63899 6.28155 2.33527 -0.019522 -0.002951 0.016735 18.26973 6.28155 6.77775 0.019522 -0.002951 -0.016735 8.30801 1.74030 6.90034 0.019522 0.002951 -0.016735 10.67727 1.74030 2.45786 -0.019522 0.002951 0.016735 20.50522 2.08966 5.53803 -0.007346 0.011780 -0.005478 18.40351 2.08966 3.57499 0.007346 0.011780 0.005478 8.44179 5.93219 3.69758 0.007346 -0.011780 0.005478 10.54349 5.93219 5.66063 -0.007346 -0.011780 -0.005478 20.16777 1.69817 7.02584 -0.002220 -0.010710 -0.010091 18.74096 1.69817 2.08718 0.002220 -0.010710 0.010091 8.77924 6.32368 2.20977 0.002220 0.010710 0.010091 10.20604 6.32368 7.14843 -0.002220 0.010710 -0.010091 3.69926 2.02108 3.10140 -0.004125 -0.011075 0.005191 15.28602 2.02108 6.25681 0.004125 -0.011075 -0.005191 25.24775 6.00077 6.13422 0.004125 0.011075 -0.005191 13.66098 6.00077 2.97880 -0.004125 0.011075 0.005191 22.69599 3.21555 2.47494 0.001506 -0.005371 0.001475 16.21274 3.21555 6.63808 -0.001506 -0.005371 -0.001475 6.25102 4.80630 6.76067 -0.001506 0.005371 -0.001475 12.73426 4.80630 2.59753 0.001506 0.005371 0.001475 13.22246 -0.00000 7.63755 0.003797 0.000000 0.023514 5.76281 -0.00000 1.72066 -0.003797 0.000000 -0.023514 12.25556 -0.00000 8.92117 0.016228 0.000000 -0.027340 6.72972 -0.00000 0.43704 -0.016228 0.000000 0.027340 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8383041797 eV energy without entropy= -689.8383041797 energy(sigma->0) = -689.83830418 d Force = 0.1073677E-02[ 0.998E-03, 0.115E-02] d Energy = 0.1255781E-02-0.182E-03 d Force =-0.9680001E+00[-0.967E+00,-0.969E+00] d Ewald =-0.1243656E+01 0.276E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001256 1 .order -0.001170 -0.001261 -0.001080 (g-gl).g = 0.347E-02 g.g = 0.426E-02 gl.gl = 0.403E-02 g(Force) = 0.390E-02 g(Stress)= 0.359E-03 ortho = 0.336E-03 gamma = 0.85886 trial = 0.27709 opt step = 1.10837 (harmonic = 1.92990) maximal distance =0.01183330 next E = -689.841439 (d E = -0.00439) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1037572E-02 (-0.2454911E+00) number of electron 560.0000014 magnetization augmentation part 35.0897982 magnetization free energy = -0.677543434804E+03 energy without entropy= -0.677543434804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.5128752E-02 (-0.5609592E-02) number of electron 560.0000014 magnetization augmentation part 35.0862532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8937 0.8937 free energy = -0.677548563556E+03 energy without entropy= -0.677548563556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2442959E-03 (-0.9200682E-04) number of electron 560.0000014 magnetization augmentation part 35.0857086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4796 1.0481 1.9112 free energy = -0.677548319260E+03 energy without entropy= -0.677548319260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.8484916E-04 (-0.6887542E-04) number of electron 560.0000014 magnetization augmentation part 35.0863581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 2.2621 1.0273 0.8567 free energy = -0.677548234411E+03 energy without entropy= -0.677548234411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1079871E-04 (-0.1145874E-04) number of electron 560.0000014 magnetization augmentation part 35.0863456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 2.4924 1.1057 1.1057 0.8130 free energy = -0.677548245209E+03 energy without entropy= -0.677548245209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.1546599E-05 (-0.2063513E-05) number of electron 560.0000014 magnetization augmentation part 35.0863456 magnetization free energy = -0.677548243663E+03 energy without entropy= -0.677548243663E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5551 2 -35.5551 3 -35.1886 4 -35.1886 5 -35.1017 6 -35.1017 7 -35.1017 8 -35.1017 9 -39.1526 10 -39.2098 11 -39.0940 12 -39.0940 13 -39.0911 14 -39.0911 15 -39.0911 16 -39.0911 17 -95.1574 18 -95.1574 19 -95.1574 20 -95.1574 21 -94.8860 22 -94.8860 23 -94.8860 24 -94.8860 25 -93.9023 26 -93.9023 27 -93.3773 28 -93.3773 29 -93.2634 30 -93.2634 31 -93.2634 32 -93.2634 33 -74.4453 34 -74.4453 35 -74.4453 36 -74.4453 37 -74.6511 38 -74.6511 39 -74.6511 40 -74.6511 41 -74.6452 42 -74.6452 43 -74.6452 44 -74.6452 45 -74.8360 46 -74.8360 47 -74.8360 48 -74.8360 49 -74.6306 50 -74.6306 51 -74.6306 52 -74.6306 53 -74.5451 54 -74.5451 55 -74.5451 56 -74.5451 57 -74.7289 58 -74.7289 59 -74.7289 60 -74.7289 61 -74.2126 62 -74.2126 63 -74.2126 64 -74.2126 65 -75.2227 66 -75.2227 67 -74.9269 68 -74.9269 69 -75.1356 70 -75.1356 71 -75.1356 72 -75.1356 73 -74.8922 74 -74.8922 75 -74.8922 76 -74.8922 77 -75.3318 78 -75.3318 79 -75.3318 80 -75.3318 81 -75.1730 82 -75.1730 83 -75.1730 84 -75.1730 85 -75.0797 86 -75.0797 87 -38.7399 88 -38.7399 89 -39.1224 90 -39.1224 91 -38.0758 92 -38.0758 93 -38.9987 94 -38.9987 95 -38.2788 96 -38.2788 97 -38.2788 98 -38.2788 99 -38.6014 100 -38.6014 101 -38.6014 102 -38.6014 103 -38.2937 104 -38.2937 105 -38.2937 106 -38.2937 107 -38.5332 108 -38.5332 109 -38.5332 110 -38.5332 111 -39.0921 112 -39.0921 113 -39.0921 114 -39.0921 115 -38.7675 116 -38.7675 117 -38.7675 118 -38.7675 119 -38.6583 120 -38.6583 121 -38.6583 122 -38.6583 123 -38.5266 124 -38.5265 125 -38.5266 126 -38.5265 127 -38.5905 128 -38.5905 129 -38.7553 130 -38.7553 E-fermi : -0.2858 XC(G=0): -8.5135 alpha+bet : -7.6844 Fermi energy: -0.2858304241 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2708 2.00000 2 -28.2708 2.00000 3 -27.9214 2.00000 4 -27.9213 2.00000 5 -27.8296 2.00000 6 -27.8296 2.00000 7 -27.8236 2.00000 8 -27.8235 2.00000 9 -23.5788 2.00000 10 -23.5701 2.00000 11 -23.5141 2.00000 12 -23.5111 2.00000 13 -23.2882 2.00000 14 -23.2825 2.00000 15 -23.2274 2.00000 16 -23.2230 2.00000 17 -20.1051 2.00000 18 -20.0832 2.00000 19 -20.0382 2.00000 20 -20.0205 2.00000 21 -19.9588 2.00000 22 -19.9333 2.00000 23 -19.9306 2.00000 24 -19.9301 2.00000 25 -19.8592 2.00000 26 -19.8435 2.00000 27 -19.8410 2.00000 28 -19.8391 2.00000 29 -19.7420 2.00000 30 -19.7387 2.00000 31 -19.7112 2.00000 32 -19.7097 2.00000 33 -19.6985 2.00000 34 -19.6884 2.00000 35 -19.6812 2.00000 36 -19.6777 2.00000 37 -19.4423 2.00000 38 -19.4085 2.00000 39 -19.3889 2.00000 40 -19.3868 2.00000 41 -19.3394 2.00000 42 -19.3380 2.00000 43 -19.3288 2.00000 44 -19.3238 2.00000 45 -19.3047 2.00000 46 -19.3007 2.00000 47 -19.2533 2.00000 48 -19.2425 2.00000 49 -19.2217 2.00000 50 -19.1799 2.00000 51 -19.1318 2.00000 52 -19.1190 2.00000 53 -19.1145 2.00000 54 -19.0966 2.00000 55 -19.0506 2.00000 56 -19.0488 2.00000 57 -19.0409 2.00000 58 -19.0258 2.00000 59 -18.9947 2.00000 60 -18.9725 2.00000 61 -18.9362 2.00000 62 -18.9101 2.00000 63 -13.5514 2.00000 64 -13.5501 2.00000 65 -13.0086 2.00000 66 -13.0028 2.00000 67 -12.9518 2.00000 68 -12.9491 2.00000 69 -12.8739 2.00000 70 -12.8708 2.00000 71 -11.7707 2.00000 72 -11.7706 2.00000 73 -11.7702 2.00000 74 -11.7685 2.00000 75 -11.7444 2.00000 76 -11.7442 2.00000 77 -11.4541 2.00000 78 -11.4501 2.00000 79 -11.4243 2.00000 80 -11.4201 2.00000 81 -11.4183 2.00000 82 -11.4156 2.00000 83 -11.3998 2.00000 84 -11.3962 2.00000 85 -11.3718 2.00000 86 -11.3684 2.00000 87 -11.3431 2.00000 88 -11.3391 2.00000 89 -11.3164 2.00000 90 -11.3135 2.00000 91 -11.3125 2.00000 92 -11.3121 2.00000 93 -11.3016 2.00000 94 -11.3000 2.00000 95 -9.6231 2.00000 96 -9.4563 2.00000 97 -9.4178 2.00000 98 -9.2773 2.00000 99 -9.2518 2.00000 100 -9.0413 2.00000 101 -9.0299 2.00000 102 -8.8794 2.00000 103 -8.1419 2.00000 104 -8.0205 2.00000 105 -7.9285 2.00000 106 -7.8929 2.00000 107 -7.8769 2.00000 108 -7.8590 2.00000 109 -7.7997 2.00000 110 -7.7931 2.00000 111 -7.7628 2.00000 112 -7.6851 2.00000 113 -7.6770 2.00000 114 -7.6460 2.00000 115 -7.6273 2.00000 116 -7.5992 2.00000 117 -7.5759 2.00000 118 -7.5502 2.00000 119 -7.5044 2.00000 120 -7.5001 2.00000 121 -7.4346 2.00000 122 -7.3548 2.00000 123 -7.3512 2.00000 124 -7.2359 2.00000 125 -7.1577 2.00000 126 -7.1547 2.00000 127 -7.1235 2.00000 128 -7.0539 2.00000 129 -6.9473 2.00000 130 -6.9059 2.00000 131 -6.8110 2.00000 132 -6.8046 2.00000 133 -6.7645 2.00000 134 -6.7511 2.00000 135 -6.7024 2.00000 136 -6.6634 2.00000 137 -6.5649 2.00000 138 -6.5459 2.00000 139 -6.5435 2.00000 140 -6.4261 2.00000 141 -6.4100 2.00000 142 -6.4024 2.00000 143 -6.2762 2.00000 144 -6.2683 2.00000 145 -6.1199 2.00000 146 -6.1160 2.00000 147 -5.9285 2.00000 148 -5.8889 2.00000 149 -5.5360 2.00000 150 -5.4980 2.00000 151 -5.3601 2.00000 152 -5.3423 2.00000 153 -5.1335 2.00000 154 -5.0767 2.00000 155 -5.0699 2.00000 156 -5.0115 2.00000 157 -5.0068 2.00000 158 -4.8486 2.00000 159 -4.7444 2.00000 160 -4.7267 2.00000 161 -4.7175 2.00000 162 -4.6180 2.00000 163 -4.6009 2.00000 164 -4.5579 2.00000 165 -4.5167 2.00000 166 -4.4879 2.00000 167 -4.3334 2.00000 168 -4.3195 2.00000 169 -3.9614 2.00000 170 -3.8809 2.00000 171 -3.8522 2.00000 172 -3.8122 2.00000 173 -3.7850 2.00000 174 -3.7615 2.00000 175 -3.6772 2.00000 176 -3.6435 2.00000 177 -3.6425 2.00000 178 -3.6114 2.00000 179 -3.5688 2.00000 180 -3.5215 2.00000 181 -3.4332 2.00000 182 -3.4305 2.00000 183 -3.4277 2.00000 184 -3.4051 2.00000 185 -3.3659 2.00000 186 -3.3493 2.00000 187 -3.3197 2.00000 188 -3.2899 2.00000 189 -3.2896 2.00000 190 -3.2662 2.00000 191 -3.2038 2.00000 192 -3.1604 2.00000 193 -3.1427 2.00000 194 -3.1198 2.00000 195 -3.0859 2.00000 196 -3.0112 2.00000 197 -3.0053 2.00000 198 -2.9928 2.00000 199 -2.9724 2.00000 200 -2.9202 2.00000 201 -2.9058 2.00000 202 -2.8294 2.00000 203 -2.7789 2.00000 204 -2.7657 2.00000 205 -2.7590 2.00000 206 -2.7253 2.00000 207 -2.7084 2.00000 208 -2.6924 2.00000 209 -2.5760 2.00000 210 -2.5602 2.00000 211 -2.4690 2.00000 212 -2.4364 2.00000 213 -2.4346 2.00000 214 -2.4239 2.00000 215 -2.3530 2.00000 216 -2.3486 2.00000 217 -2.3348 2.00000 218 -2.2756 2.00000 219 -2.2589 2.00000 220 -2.1826 2.00000 221 -2.1122 2.00000 222 -2.1087 2.00000 223 -2.0975 2.00000 224 -1.9763 2.00000 225 -1.9733 2.00000 226 -1.9605 2.00000 227 -1.9450 2.00000 228 -1.9286 2.00000 229 -1.7184 2.00000 230 -1.7144 2.00000 231 -1.7096 2.00000 232 -1.6938 2.00000 233 -1.6599 2.00000 234 -1.6574 2.00000 235 -1.5820 2.00000 236 -1.5520 2.00000 237 -1.4654 2.00000 238 -1.4546 2.00000 239 -1.4504 2.00000 240 -1.3764 2.00000 241 -1.3442 2.00000 242 -1.3437 2.00000 243 -1.3327 2.00000 244 -1.3294 2.00000 245 -1.3066 2.00000 246 -1.2608 2.00000 247 -1.2519 2.00000 248 -1.2347 2.00000 249 -1.2321 2.00000 250 -1.2022 2.00000 251 -1.1693 2.00000 252 -1.1424 2.00000 253 -1.1409 2.00000 254 -1.1097 2.00000 255 -1.1085 2.00000 256 -1.0941 2.00000 257 -1.0762 2.00000 258 -1.0669 2.00000 259 -1.0619 2.00000 260 -1.0461 2.00000 261 -1.0244 2.00000 262 -1.0189 2.00000 263 -1.0103 2.00000 264 -1.0068 2.00000 265 -1.0066 2.00000 266 -0.9912 2.00000 267 -0.9380 2.00000 268 -0.9274 2.00000 269 -0.9037 2.00000 270 -0.8861 2.00000 271 -0.8439 2.00000 272 -0.8426 2.00000 273 -0.8402 2.00000 274 -0.8172 2.00000 275 -0.7434 2.00000 276 -0.7362 2.00000 277 -0.7293 2.00000 278 -0.7206 2.00000 279 -0.5313 2.00000 280 -0.5212 2.00000 281 4.4219 0.00000 282 5.5565 0.00000 283 5.7309 0.00000 284 6.0520 0.00000 285 6.1596 0.00000 286 6.3177 0.00000 287 6.3868 0.00000 288 6.4363 0.00000 289 6.5822 0.00000 290 6.6873 0.00000 291 6.7790 0.00000 292 6.8785 0.00000 293 6.9404 0.00000 294 6.9643 0.00000 295 7.1120 0.00000 296 7.1174 0.00000 297 7.1367 0.00000 298 7.2145 0.00000 299 7.3354 0.00000 300 7.4267 0.00000 301 7.4488 0.00000 302 7.4629 0.00000 303 7.5222 0.00000 304 7.5431 0.00000 305 7.5489 0.00000 306 7.5719 0.00000 307 7.5779 0.00000 308 7.6930 0.00000 309 7.7132 0.00000 310 7.7467 0.00000 311 7.7823 0.00000 312 7.7914 0.00000 313 7.8194 0.00000 314 7.9049 0.00000 315 7.9132 0.00000 316 7.9146 0.00000 317 7.9540 0.00000 318 7.9566 0.00000 319 7.9832 0.00000 320 8.0173 0.00000 321 8.0390 0.00000 322 8.0612 0.00000 323 8.1034 0.00000 324 8.1682 0.00000 325 8.2230 0.00000 326 8.2260 0.00000 327 8.2292 0.00000 328 8.2707 0.00000 329 8.3323 0.00000 330 8.3675 0.00000 331 8.4117 0.00000 332 8.4519 0.00000 333 8.4610 0.00000 334 8.4744 0.00000 335 8.4908 0.00000 336 8.5271 0.00000 337 8.5521 0.00000 338 8.5692 0.00000 339 8.6651 0.00000 340 8.6837 0.00000 341 8.6896 0.00000 342 8.7150 0.00000 343 8.7315 0.00000 344 8.7563 0.00000 345 8.7601 0.00000 346 8.8205 0.00000 347 8.8447 0.00000 348 8.8839 0.00000 349 8.9069 0.00000 350 8.9871 0.00000 351 8.9946 0.00000 352 9.0068 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2708 2.00000 2 -28.2708 2.00000 3 -27.9214 2.00000 4 -27.9214 2.00000 5 -27.8296 2.00000 6 -27.8296 2.00000 7 -27.8235 2.00000 8 -27.8235 2.00000 9 -23.5781 2.00000 10 -23.5709 2.00000 11 -23.5148 2.00000 12 -23.5103 2.00000 13 -23.2886 2.00000 14 -23.2821 2.00000 15 -23.2270 2.00000 16 -23.2234 2.00000 17 -20.1050 2.00000 18 -20.0826 2.00000 19 -20.0384 2.00000 20 -20.0217 2.00000 21 -19.9554 2.00000 22 -19.9344 2.00000 23 -19.9313 2.00000 24 -19.9302 2.00000 25 -19.8604 2.00000 26 -19.8444 2.00000 27 -19.8401 2.00000 28 -19.8395 2.00000 29 -19.7405 2.00000 30 -19.7400 2.00000 31 -19.7148 2.00000 32 -19.7064 2.00000 33 -19.6957 2.00000 34 -19.6886 2.00000 35 -19.6850 2.00000 36 -19.6756 2.00000 37 -19.4406 2.00000 38 -19.4087 2.00000 39 -19.3909 2.00000 40 -19.3875 2.00000 41 -19.3436 2.00000 42 -19.3339 2.00000 43 -19.3269 2.00000 44 -19.3264 2.00000 45 -19.3046 2.00000 46 -19.2980 2.00000 47 -19.2600 2.00000 48 -19.2391 2.00000 49 -19.2144 2.00000 50 -19.1853 2.00000 51 -19.1309 2.00000 52 -19.1192 2.00000 53 -19.1142 2.00000 54 -19.0972 2.00000 55 -19.0507 2.00000 56 -19.0488 2.00000 57 -19.0414 2.00000 58 -19.0251 2.00000 59 -18.9947 2.00000 60 -18.9723 2.00000 61 -18.9361 2.00000 62 -18.9103 2.00000 63 -13.5508 2.00000 64 -13.5507 2.00000 65 -13.0060 2.00000 66 -13.0055 2.00000 67 -12.9506 2.00000 68 -12.9502 2.00000 69 -12.8724 2.00000 70 -12.8720 2.00000 71 -11.7709 2.00000 72 -11.7706 2.00000 73 -11.7696 2.00000 74 -11.7690 2.00000 75 -11.7443 2.00000 76 -11.7442 2.00000 77 -11.4524 2.00000 78 -11.4522 2.00000 79 -11.4242 2.00000 80 -11.4240 2.00000 81 -11.4144 2.00000 82 -11.4143 2.00000 83 -11.3990 2.00000 84 -11.3988 2.00000 85 -11.3700 2.00000 86 -11.3699 2.00000 87 -11.3410 2.00000 88 -11.3410 2.00000 89 -11.3153 2.00000 90 -11.3149 2.00000 91 -11.3124 2.00000 92 -11.3123 2.00000 93 -11.3008 2.00000 94 -11.3008 2.00000 95 -9.6109 2.00000 96 -9.4895 2.00000 97 -9.4021 2.00000 98 -9.2887 2.00000 99 -9.2113 2.00000 100 -9.0939 2.00000 101 -8.9965 2.00000 102 -8.8860 2.00000 103 -8.1336 2.00000 104 -8.0216 2.00000 105 -7.9671 2.00000 106 -7.8783 2.00000 107 -7.8632 2.00000 108 -7.8524 2.00000 109 -7.7987 2.00000 110 -7.7985 2.00000 111 -7.7381 2.00000 112 -7.7345 2.00000 113 -7.6317 2.00000 114 -7.6297 2.00000 115 -7.6228 2.00000 116 -7.6112 2.00000 117 -7.5769 2.00000 118 -7.5711 2.00000 119 -7.5031 2.00000 120 -7.4954 2.00000 121 -7.4235 2.00000 122 -7.3712 2.00000 123 -7.3104 2.00000 124 -7.2494 2.00000 125 -7.1913 2.00000 126 -7.1523 2.00000 127 -7.1272 2.00000 128 -7.1196 2.00000 129 -6.8923 2.00000 130 -6.8769 2.00000 131 -6.8402 2.00000 132 -6.8049 2.00000 133 -6.7572 2.00000 134 -6.7119 2.00000 135 -6.7039 2.00000 136 -6.6614 2.00000 137 -6.6014 2.00000 138 -6.5662 2.00000 139 -6.5227 2.00000 140 -6.4258 2.00000 141 -6.4114 2.00000 142 -6.4033 2.00000 143 -6.2722 2.00000 144 -6.2701 2.00000 145 -6.1262 2.00000 146 -6.1077 2.00000 147 -5.9207 2.00000 148 -5.8973 2.00000 149 -5.5234 2.00000 150 -5.5064 2.00000 151 -5.3797 2.00000 152 -5.3388 2.00000 153 -5.1108 2.00000 154 -5.0967 2.00000 155 -5.0683 2.00000 156 -5.0177 2.00000 157 -4.9351 2.00000 158 -4.9060 2.00000 159 -4.7484 2.00000 160 -4.7432 2.00000 161 -4.6527 2.00000 162 -4.6305 2.00000 163 -4.5956 2.00000 164 -4.5787 2.00000 165 -4.5158 2.00000 166 -4.5056 2.00000 167 -4.3406 2.00000 168 -4.3163 2.00000 169 -3.9713 2.00000 170 -3.8954 2.00000 171 -3.8318 2.00000 172 -3.8100 2.00000 173 -3.7826 2.00000 174 -3.7527 2.00000 175 -3.6962 2.00000 176 -3.6840 2.00000 177 -3.6068 2.00000 178 -3.6016 2.00000 179 -3.5736 2.00000 180 -3.5444 2.00000 181 -3.4359 2.00000 182 -3.4288 2.00000 183 -3.4081 2.00000 184 -3.3915 2.00000 185 -3.3473 2.00000 186 -3.3470 2.00000 187 -3.3249 2.00000 188 -3.3173 2.00000 189 -3.2771 2.00000 190 -3.2637 2.00000 191 -3.2141 2.00000 192 -3.1403 2.00000 193 -3.1338 2.00000 194 -3.1066 2.00000 195 -3.0845 2.00000 196 -3.0506 2.00000 197 -3.0459 2.00000 198 -3.0002 2.00000 199 -2.9520 2.00000 200 -2.8985 2.00000 201 -2.8669 2.00000 202 -2.8559 2.00000 203 -2.7659 2.00000 204 -2.7646 2.00000 205 -2.7429 2.00000 206 -2.7304 2.00000 207 -2.7120 2.00000 208 -2.6969 2.00000 209 -2.5853 2.00000 210 -2.5534 2.00000 211 -2.4605 2.00000 212 -2.4578 2.00000 213 -2.4082 2.00000 214 -2.4050 2.00000 215 -2.3660 2.00000 216 -2.3452 2.00000 217 -2.3388 2.00000 218 -2.3146 2.00000 219 -2.2622 2.00000 220 -2.1566 2.00000 221 -2.1268 2.00000 222 -2.0983 2.00000 223 -2.0922 2.00000 224 -1.9825 2.00000 225 -1.9783 2.00000 226 -1.9560 2.00000 227 -1.9513 2.00000 228 -1.9360 2.00000 229 -1.7185 2.00000 230 -1.7151 2.00000 231 -1.6950 2.00000 232 -1.6845 2.00000 233 -1.6752 2.00000 234 -1.6283 2.00000 235 -1.5721 2.00000 236 -1.5719 2.00000 237 -1.4764 2.00000 238 -1.4753 2.00000 239 -1.4320 2.00000 240 -1.3705 2.00000 241 -1.3682 2.00000 242 -1.3436 2.00000 243 -1.3159 2.00000 244 -1.3133 2.00000 245 -1.3028 2.00000 246 -1.2740 2.00000 247 -1.2616 2.00000 248 -1.2476 2.00000 249 -1.2215 2.00000 250 -1.1893 2.00000 251 -1.1788 2.00000 252 -1.1485 2.00000 253 -1.1406 2.00000 254 -1.1377 2.00000 255 -1.1040 2.00000 256 -1.1004 2.00000 257 -1.0870 2.00000 258 -1.0571 2.00000 259 -1.0506 2.00000 260 -1.0337 2.00000 261 -1.0328 2.00000 262 -1.0122 2.00000 263 -1.0021 2.00000 264 -0.9994 2.00000 265 -0.9791 2.00000 266 -0.9627 2.00000 267 -0.9533 2.00000 268 -0.9400 2.00000 269 -0.9138 2.00000 270 -0.8989 2.00000 271 -0.8758 2.00000 272 -0.8434 2.00000 273 -0.8409 2.00000 274 -0.8125 2.00000 275 -0.7588 2.00000 276 -0.7350 2.00000 277 -0.7241 2.00000 278 -0.6870 2.00000 279 -0.5401 2.00000 280 -0.5293 2.00000 281 4.7751 0.00000 282 4.9296 0.00000 283 5.8455 0.00000 284 5.9196 0.00000 285 6.2012 0.00000 286 6.3826 0.00000 287 6.4003 0.00000 288 6.4843 0.00000 289 6.6422 0.00000 290 6.7490 0.00000 291 6.8862 0.00000 292 6.9644 0.00000 293 7.0183 0.00000 294 7.0329 0.00000 295 7.0380 0.00000 296 7.1640 0.00000 297 7.1814 0.00000 298 7.2894 0.00000 299 7.3094 0.00000 300 7.3132 0.00000 301 7.3854 0.00000 302 7.3942 0.00000 303 7.4898 0.00000 304 7.5392 0.00000 305 7.5633 0.00000 306 7.6144 0.00000 307 7.6414 0.00000 308 7.6462 0.00000 309 7.6677 0.00000 310 7.7197 0.00000 311 7.7394 0.00000 312 7.7696 0.00000 313 7.8009 0.00000 314 7.8173 0.00000 315 7.8552 0.00000 316 7.9054 0.00000 317 7.9205 0.00000 318 7.9731 0.00000 319 7.9918 0.00000 320 8.0232 0.00000 321 8.0492 0.00000 322 8.1132 0.00000 323 8.1160 0.00000 324 8.1619 0.00000 325 8.2227 0.00000 326 8.2283 0.00000 327 8.2582 0.00000 328 8.2693 0.00000 329 8.3316 0.00000 330 8.3334 0.00000 331 8.3436 0.00000 332 8.3914 0.00000 333 8.4351 0.00000 334 8.4694 0.00000 335 8.5312 0.00000 336 8.5525 0.00000 337 8.5554 0.00000 338 8.5982 0.00000 339 8.6402 0.00000 340 8.6890 0.00000 341 8.7082 0.00000 342 8.7165 0.00000 343 8.7342 0.00000 344 8.7545 0.00000 345 8.7678 0.00000 346 8.8147 0.00000 347 8.8778 0.00000 348 8.9164 0.00000 349 8.9169 0.00000 350 8.9518 0.00000 351 8.9751 0.00000 352 9.0082 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2708 2.00000 2 -28.2708 2.00000 3 -27.9214 2.00000 4 -27.9213 2.00000 5 -27.8296 2.00000 6 -27.8296 2.00000 7 -27.8236 2.00000 8 -27.8235 2.00000 9 -23.5774 2.00000 10 -23.5716 2.00000 11 -23.5156 2.00000 12 -23.5096 2.00000 13 -23.2890 2.00000 14 -23.2816 2.00000 15 -23.2266 2.00000 16 -23.2238 2.00000 17 -20.1053 2.00000 18 -20.0829 2.00000 19 -20.0380 2.00000 20 -20.0206 2.00000 21 -19.9519 2.00000 22 -19.9345 2.00000 23 -19.9334 2.00000 24 -19.9327 2.00000 25 -19.8621 2.00000 26 -19.8427 2.00000 27 -19.8408 2.00000 28 -19.8392 2.00000 29 -19.7413 2.00000 30 -19.7388 2.00000 31 -19.7170 2.00000 32 -19.7013 2.00000 33 -19.6957 2.00000 34 -19.6925 2.00000 35 -19.6854 2.00000 36 -19.6739 2.00000 37 -19.4391 2.00000 38 -19.4090 2.00000 39 -19.3926 2.00000 40 -19.3877 2.00000 41 -19.3481 2.00000 42 -19.3295 2.00000 43 -19.3292 2.00000 44 -19.3242 2.00000 45 -19.3048 2.00000 46 -19.2962 2.00000 47 -19.2662 2.00000 48 -19.2319 2.00000 49 -19.2101 2.00000 50 -19.1915 2.00000 51 -19.1319 2.00000 52 -19.1193 2.00000 53 -19.1135 2.00000 54 -19.0968 2.00000 55 -19.0506 2.00000 56 -19.0489 2.00000 57 -19.0420 2.00000 58 -19.0243 2.00000 59 -18.9948 2.00000 60 -18.9721 2.00000 61 -18.9361 2.00000 62 -18.9106 2.00000 63 -13.5514 2.00000 64 -13.5501 2.00000 65 -13.0083 2.00000 66 -13.0032 2.00000 67 -12.9513 2.00000 68 -12.9493 2.00000 69 -12.8741 2.00000 70 -12.8703 2.00000 71 -11.7711 2.00000 72 -11.7704 2.00000 73 -11.7696 2.00000 74 -11.7691 2.00000 75 -11.7444 2.00000 76 -11.7441 2.00000 77 -11.4539 2.00000 78 -11.4504 2.00000 79 -11.4240 2.00000 80 -11.4208 2.00000 81 -11.4189 2.00000 82 -11.4151 2.00000 83 -11.4004 2.00000 84 -11.3957 2.00000 85 -11.3715 2.00000 86 -11.3692 2.00000 87 -11.3433 2.00000 88 -11.3389 2.00000 89 -11.3168 2.00000 90 -11.3132 2.00000 91 -11.3129 2.00000 92 -11.3117 2.00000 93 -11.3017 2.00000 94 -11.3001 2.00000 95 -9.6235 2.00000 96 -9.4500 2.00000 97 -9.4086 2.00000 98 -9.2670 2.00000 99 -9.2534 2.00000 100 -9.0749 2.00000 101 -9.0606 2.00000 102 -8.8355 2.00000 103 -8.1354 2.00000 104 -8.0276 2.00000 105 -7.9445 2.00000 106 -7.9038 2.00000 107 -7.8694 2.00000 108 -7.8518 2.00000 109 -7.8113 2.00000 110 -7.7959 2.00000 111 -7.7604 2.00000 112 -7.6660 2.00000 113 -7.6525 2.00000 114 -7.6387 2.00000 115 -7.6274 2.00000 116 -7.6041 2.00000 117 -7.5688 2.00000 118 -7.5588 2.00000 119 -7.5027 2.00000 120 -7.4796 2.00000 121 -7.4199 2.00000 122 -7.3976 2.00000 123 -7.3570 2.00000 124 -7.2547 2.00000 125 -7.1534 2.00000 126 -7.1478 2.00000 127 -7.1292 2.00000 128 -7.0643 2.00000 129 -6.9834 2.00000 130 -6.9149 2.00000 131 -6.7757 2.00000 132 -6.7736 2.00000 133 -6.7658 2.00000 134 -6.7196 2.00000 135 -6.6812 2.00000 136 -6.6788 2.00000 137 -6.6090 2.00000 138 -6.5776 2.00000 139 -6.5256 2.00000 140 -6.4179 2.00000 141 -6.4120 2.00000 142 -6.3963 2.00000 143 -6.2803 2.00000 144 -6.2647 2.00000 145 -6.1355 2.00000 146 -6.0963 2.00000 147 -5.9129 2.00000 148 -5.9058 2.00000 149 -5.5550 2.00000 150 -5.4556 2.00000 151 -5.4015 2.00000 152 -5.3353 2.00000 153 -5.1304 2.00000 154 -5.1019 2.00000 155 -5.0294 2.00000 156 -5.0233 2.00000 157 -4.9631 2.00000 158 -4.8597 2.00000 159 -4.7888 2.00000 160 -4.7376 2.00000 161 -4.6701 2.00000 162 -4.6132 2.00000 163 -4.5978 2.00000 164 -4.5507 2.00000 165 -4.5287 2.00000 166 -4.5144 2.00000 167 -4.3449 2.00000 168 -4.3141 2.00000 169 -3.9870 2.00000 170 -3.8741 2.00000 171 -3.8526 2.00000 172 -3.8109 2.00000 173 -3.7759 2.00000 174 -3.7674 2.00000 175 -3.6730 2.00000 176 -3.6509 2.00000 177 -3.6394 2.00000 178 -3.5887 2.00000 179 -3.5703 2.00000 180 -3.5561 2.00000 181 -3.4637 2.00000 182 -3.4247 2.00000 183 -3.4090 2.00000 184 -3.3918 2.00000 185 -3.3597 2.00000 186 -3.3367 2.00000 187 -3.3238 2.00000 188 -3.3025 2.00000 189 -3.2735 2.00000 190 -3.2575 2.00000 191 -3.2135 2.00000 192 -3.1724 2.00000 193 -3.1423 2.00000 194 -3.1041 2.00000 195 -3.0676 2.00000 196 -3.0398 2.00000 197 -3.0245 2.00000 198 -2.9784 2.00000 199 -2.9671 2.00000 200 -2.8954 2.00000 201 -2.8793 2.00000 202 -2.8265 2.00000 203 -2.7717 2.00000 204 -2.7648 2.00000 205 -2.7636 2.00000 206 -2.7287 2.00000 207 -2.7223 2.00000 208 -2.6831 2.00000 209 -2.5973 2.00000 210 -2.5463 2.00000 211 -2.4864 2.00000 212 -2.4441 2.00000 213 -2.3993 2.00000 214 -2.3942 2.00000 215 -2.3850 2.00000 216 -2.3449 2.00000 217 -2.3428 2.00000 218 -2.2626 2.00000 219 -2.2496 2.00000 220 -2.1983 2.00000 221 -2.1061 2.00000 222 -2.1036 2.00000 223 -2.1013 2.00000 224 -1.9884 2.00000 225 -1.9876 2.00000 226 -1.9739 2.00000 227 -1.9497 2.00000 228 -1.9295 2.00000 229 -1.7160 2.00000 230 -1.7079 2.00000 231 -1.6936 2.00000 232 -1.6867 2.00000 233 -1.6791 2.00000 234 -1.6276 2.00000 235 -1.5758 2.00000 236 -1.5658 2.00000 237 -1.4660 2.00000 238 -1.4624 2.00000 239 -1.4573 2.00000 240 -1.3940 2.00000 241 -1.3743 2.00000 242 -1.3313 2.00000 243 -1.3278 2.00000 244 -1.3216 2.00000 245 -1.2919 2.00000 246 -1.2911 2.00000 247 -1.2408 2.00000 248 -1.2253 2.00000 249 -1.2194 2.00000 250 -1.1952 2.00000 251 -1.1794 2.00000 252 -1.1499 2.00000 253 -1.1484 2.00000 254 -1.1307 2.00000 255 -1.0973 2.00000 256 -1.0806 2.00000 257 -1.0778 2.00000 258 -1.0714 2.00000 259 -1.0613 2.00000 260 -1.0524 2.00000 261 -1.0388 2.00000 262 -1.0358 2.00000 263 -0.9962 2.00000 264 -0.9794 2.00000 265 -0.9730 2.00000 266 -0.9621 2.00000 267 -0.9593 2.00000 268 -0.9255 2.00000 269 -0.8998 2.00000 270 -0.8874 2.00000 271 -0.8840 2.00000 272 -0.8677 2.00000 273 -0.8406 2.00000 274 -0.8141 2.00000 275 -0.7549 2.00000 276 -0.7416 2.00000 277 -0.7222 2.00000 278 -0.6934 2.00000 279 -0.5368 2.00000 280 -0.5231 2.00000 281 4.9685 0.00000 282 5.1231 0.00000 283 5.2047 0.00000 284 5.7343 0.00000 285 6.3196 0.00000 286 6.3724 0.00000 287 6.5880 0.00000 288 6.6636 0.00000 289 6.7623 0.00000 290 6.8233 0.00000 291 6.8510 0.00000 292 6.8985 0.00000 293 7.0203 0.00000 294 7.1129 0.00000 295 7.1211 0.00000 296 7.1362 0.00000 297 7.1615 0.00000 298 7.2116 0.00000 299 7.2474 0.00000 300 7.2900 0.00000 301 7.3456 0.00000 302 7.4954 0.00000 303 7.5049 0.00000 304 7.5497 0.00000 305 7.5890 0.00000 306 7.6242 0.00000 307 7.6608 0.00000 308 7.6624 0.00000 309 7.6695 0.00000 310 7.6887 0.00000 311 7.7621 0.00000 312 7.7663 0.00000 313 7.7882 0.00000 314 7.8248 0.00000 315 7.8385 0.00000 316 7.8871 0.00000 317 7.8999 0.00000 318 7.9070 0.00000 319 7.9079 0.00000 320 8.0156 0.00000 321 8.0273 0.00000 322 8.0703 0.00000 323 8.1658 0.00000 324 8.2058 0.00000 325 8.2067 0.00000 326 8.2374 0.00000 327 8.2501 0.00000 328 8.2564 0.00000 329 8.3551 0.00000 330 8.3835 0.00000 331 8.4056 0.00000 332 8.4385 0.00000 333 8.4474 0.00000 334 8.4975 0.00000 335 8.5074 0.00000 336 8.5083 0.00000 337 8.5415 0.00000 338 8.5629 0.00000 339 8.6114 0.00000 340 8.6149 0.00000 341 8.6510 0.00000 342 8.6583 0.00000 343 8.6952 0.00000 344 8.7869 0.00000 345 8.7971 0.00000 346 8.8040 0.00000 347 8.8217 0.00000 348 8.8502 0.00000 349 8.8804 0.00000 350 8.9478 0.00000 351 8.9732 0.00000 352 8.9778 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2708 2.00000 2 -28.2708 2.00000 3 -27.9214 2.00000 4 -27.9213 2.00000 5 -27.8296 2.00000 6 -27.8296 2.00000 7 -27.8236 2.00000 8 -27.8235 2.00000 9 -23.5786 2.00000 10 -23.5698 2.00000 11 -23.5140 2.00000 12 -23.5110 2.00000 13 -23.2885 2.00000 14 -23.2828 2.00000 15 -23.2276 2.00000 16 -23.2231 2.00000 17 -20.1105 2.00000 18 -20.0792 2.00000 19 -20.0541 2.00000 20 -20.0048 2.00000 21 -19.9543 2.00000 22 -19.9391 2.00000 23 -19.9290 2.00000 24 -19.9264 2.00000 25 -19.8581 2.00000 26 -19.8476 2.00000 27 -19.8384 2.00000 28 -19.8365 2.00000 29 -19.7414 2.00000 30 -19.7385 2.00000 31 -19.7192 2.00000 32 -19.7156 2.00000 33 -19.6975 2.00000 34 -19.6879 2.00000 35 -19.6850 2.00000 36 -19.6658 2.00000 37 -19.4362 2.00000 38 -19.4107 2.00000 39 -19.3879 2.00000 40 -19.3870 2.00000 41 -19.3397 2.00000 42 -19.3381 2.00000 43 -19.3290 2.00000 44 -19.3248 2.00000 45 -19.3037 2.00000 46 -19.2956 2.00000 47 -19.2540 2.00000 48 -19.2406 2.00000 49 -19.2243 2.00000 50 -19.1827 2.00000 51 -19.1300 2.00000 52 -19.1220 2.00000 53 -19.1157 2.00000 54 -19.0971 2.00000 55 -19.0520 2.00000 56 -19.0518 2.00000 57 -19.0410 2.00000 58 -19.0257 2.00000 59 -18.9941 2.00000 60 -18.9719 2.00000 61 -18.9363 2.00000 62 -18.9104 2.00000 63 -13.5533 2.00000 64 -13.5528 2.00000 65 -13.0100 2.00000 66 -13.0047 2.00000 67 -12.9440 2.00000 68 -12.9430 2.00000 69 -12.8744 2.00000 70 -12.8697 2.00000 71 -11.7716 2.00000 72 -11.7710 2.00000 73 -11.7704 2.00000 74 -11.7688 2.00000 75 -11.7466 2.00000 76 -11.7460 2.00000 77 -11.4543 2.00000 78 -11.4505 2.00000 79 -11.4250 2.00000 80 -11.4207 2.00000 81 -11.4181 2.00000 82 -11.4156 2.00000 83 -11.4009 2.00000 84 -11.3968 2.00000 85 -11.3718 2.00000 86 -11.3684 2.00000 87 -11.3434 2.00000 88 -11.3391 2.00000 89 -11.3156 2.00000 90 -11.3136 2.00000 91 -11.3136 2.00000 92 -11.3119 2.00000 93 -11.3019 2.00000 94 -11.2997 2.00000 95 -9.5777 2.00000 96 -9.3932 2.00000 97 -9.3716 2.00000 98 -9.3163 2.00000 99 -9.2014 2.00000 100 -9.1170 2.00000 101 -9.0960 2.00000 102 -8.9378 2.00000 103 -8.0985 2.00000 104 -8.0811 2.00000 105 -8.0121 2.00000 106 -7.8908 2.00000 107 -7.8801 2.00000 108 -7.8573 2.00000 109 -7.7906 2.00000 110 -7.7579 2.00000 111 -7.7517 2.00000 112 -7.6972 2.00000 113 -7.6697 2.00000 114 -7.6575 2.00000 115 -7.6345 2.00000 116 -7.5976 2.00000 117 -7.5629 2.00000 118 -7.5424 2.00000 119 -7.4866 2.00000 120 -7.4787 2.00000 121 -7.4563 2.00000 122 -7.3420 2.00000 123 -7.3404 2.00000 124 -7.2604 2.00000 125 -7.2280 2.00000 126 -7.1351 2.00000 127 -7.0541 2.00000 128 -7.0415 2.00000 129 -6.8957 2.00000 130 -6.8948 2.00000 131 -6.8485 2.00000 132 -6.8060 2.00000 133 -6.7314 2.00000 134 -6.7309 2.00000 135 -6.7033 2.00000 136 -6.6734 2.00000 137 -6.5561 2.00000 138 -6.5289 2.00000 139 -6.5079 2.00000 140 -6.4643 2.00000 141 -6.4493 2.00000 142 -6.3382 2.00000 143 -6.3327 2.00000 144 -6.3009 2.00000 145 -6.1210 2.00000 146 -6.1105 2.00000 147 -5.9236 2.00000 148 -5.8860 2.00000 149 -5.5422 2.00000 150 -5.4740 2.00000 151 -5.3436 2.00000 152 -5.3231 2.00000 153 -5.1618 2.00000 154 -5.0903 2.00000 155 -5.0454 2.00000 156 -5.0163 2.00000 157 -4.9917 2.00000 158 -4.8443 2.00000 159 -4.7460 2.00000 160 -4.7093 2.00000 161 -4.7013 2.00000 162 -4.6576 2.00000 163 -4.6356 2.00000 164 -4.5436 2.00000 165 -4.4935 2.00000 166 -4.4583 2.00000 167 -4.4237 2.00000 168 -4.3966 2.00000 169 -3.9467 2.00000 170 -3.9364 2.00000 171 -3.8886 2.00000 172 -3.7842 2.00000 173 -3.7602 2.00000 174 -3.7397 2.00000 175 -3.6459 2.00000 176 -3.6306 2.00000 177 -3.5601 2.00000 178 -3.4967 2.00000 179 -3.4911 2.00000 180 -3.4815 2.00000 181 -3.4795 2.00000 182 -3.4037 2.00000 183 -3.3810 2.00000 184 -3.3748 2.00000 185 -3.3484 2.00000 186 -3.3385 2.00000 187 -3.3045 2.00000 188 -3.2913 2.00000 189 -3.2910 2.00000 190 -3.2432 2.00000 191 -3.2320 2.00000 192 -3.2148 2.00000 193 -3.1774 2.00000 194 -3.1235 2.00000 195 -3.1104 2.00000 196 -3.0690 2.00000 197 -3.0451 2.00000 198 -3.0362 2.00000 199 -2.9783 2.00000 200 -2.9501 2.00000 201 -2.9054 2.00000 202 -2.8284 2.00000 203 -2.8208 2.00000 204 -2.8088 2.00000 205 -2.7922 2.00000 206 -2.7850 2.00000 207 -2.7179 2.00000 208 -2.7038 2.00000 209 -2.5725 2.00000 210 -2.5568 2.00000 211 -2.4692 2.00000 212 -2.4287 2.00000 213 -2.4229 2.00000 214 -2.3967 2.00000 215 -2.3724 2.00000 216 -2.3553 2.00000 217 -2.3224 2.00000 218 -2.1927 2.00000 219 -2.1869 2.00000 220 -2.1647 2.00000 221 -2.1256 2.00000 222 -2.1035 2.00000 223 -2.0623 2.00000 224 -1.9841 2.00000 225 -1.9646 2.00000 226 -1.9632 2.00000 227 -1.9607 2.00000 228 -1.9521 2.00000 229 -1.6990 2.00000 230 -1.6894 2.00000 231 -1.6846 2.00000 232 -1.6832 2.00000 233 -1.6740 2.00000 234 -1.6481 2.00000 235 -1.5942 2.00000 236 -1.5835 2.00000 237 -1.4972 2.00000 238 -1.4552 2.00000 239 -1.4500 2.00000 240 -1.3719 2.00000 241 -1.3562 2.00000 242 -1.3379 2.00000 243 -1.3266 2.00000 244 -1.3112 2.00000 245 -1.3081 2.00000 246 -1.2746 2.00000 247 -1.2403 2.00000 248 -1.2319 2.00000 249 -1.2281 2.00000 250 -1.1831 2.00000 251 -1.1664 2.00000 252 -1.1422 2.00000 253 -1.1394 2.00000 254 -1.1186 2.00000 255 -1.1099 2.00000 256 -1.0939 2.00000 257 -1.0866 2.00000 258 -1.0848 2.00000 259 -1.0770 2.00000 260 -1.0467 2.00000 261 -1.0372 2.00000 262 -1.0263 2.00000 263 -1.0129 2.00000 264 -1.0067 2.00000 265 -0.9930 2.00000 266 -0.9887 2.00000 267 -0.9471 2.00000 268 -0.9317 2.00000 269 -0.9288 2.00000 270 -0.8967 2.00000 271 -0.8873 2.00000 272 -0.8450 2.00000 273 -0.8403 2.00000 274 -0.8327 2.00000 275 -0.7687 2.00000 276 -0.7334 2.00000 277 -0.7303 2.00000 278 -0.7218 2.00000 279 -0.5352 2.00000 280 -0.5138 2.00000 281 4.9873 0.00000 282 5.2017 0.00000 283 5.9504 0.00000 284 5.9839 0.00000 285 6.0657 0.00000 286 6.1974 0.00000 287 6.3423 0.00000 288 6.5331 0.00000 289 6.5348 0.00000 290 6.5928 0.00000 291 6.7914 0.00000 292 6.8049 0.00000 293 6.8345 0.00000 294 6.9378 0.00000 295 7.0631 0.00000 296 7.0883 0.00000 297 7.1423 0.00000 298 7.1544 0.00000 299 7.1800 0.00000 300 7.3263 0.00000 301 7.3733 0.00000 302 7.4160 0.00000 303 7.4776 0.00000 304 7.5277 0.00000 305 7.5720 0.00000 306 7.5784 0.00000 307 7.6327 0.00000 308 7.6593 0.00000 309 7.7214 0.00000 310 7.7936 0.00000 311 7.8101 0.00000 312 7.8187 0.00000 313 7.8322 0.00000 314 7.8560 0.00000 315 7.8755 0.00000 316 7.9200 0.00000 317 7.9863 0.00000 318 8.0284 0.00000 319 8.0354 0.00000 320 8.0673 0.00000 321 8.1225 0.00000 322 8.1376 0.00000 323 8.1809 0.00000 324 8.1854 0.00000 325 8.2638 0.00000 326 8.2696 0.00000 327 8.2991 0.00000 328 8.3410 0.00000 329 8.3560 0.00000 330 8.3655 0.00000 331 8.3660 0.00000 332 8.4775 0.00000 333 8.5183 0.00000 334 8.5331 0.00000 335 8.5431 0.00000 336 8.5800 0.00000 337 8.5874 0.00000 338 8.6420 0.00000 339 8.6445 0.00000 340 8.6637 0.00000 341 8.6760 0.00000 342 8.7196 0.00000 343 8.7250 0.00000 344 8.7406 0.00000 345 8.8330 0.00000 346 8.8419 0.00000 347 8.8618 0.00000 348 8.8665 0.00000 349 8.9055 0.00000 350 8.9237 0.00000 351 8.9762 0.00000 352 8.9919 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2708 2.00000 2 -28.2708 2.00000 3 -27.9214 2.00000 4 -27.9214 2.00000 5 -27.8296 2.00000 6 -27.8296 2.00000 7 -27.8235 2.00000 8 -27.8235 2.00000 9 -23.5778 2.00000 10 -23.5706 2.00000 11 -23.5147 2.00000 12 -23.5102 2.00000 13 -23.2889 2.00000 14 -23.2824 2.00000 15 -23.2272 2.00000 16 -23.2235 2.00000 17 -20.1102 2.00000 18 -20.0792 2.00000 19 -20.0545 2.00000 20 -20.0050 2.00000 21 -19.9511 2.00000 22 -19.9377 2.00000 23 -19.9309 2.00000 24 -19.9291 2.00000 25 -19.8531 2.00000 26 -19.8482 2.00000 27 -19.8404 2.00000 28 -19.8390 2.00000 29 -19.7402 2.00000 30 -19.7401 2.00000 31 -19.7186 2.00000 32 -19.7162 2.00000 33 -19.6946 2.00000 34 -19.6893 2.00000 35 -19.6867 2.00000 36 -19.6645 2.00000 37 -19.4345 2.00000 38 -19.4108 2.00000 39 -19.3903 2.00000 40 -19.3872 2.00000 41 -19.3437 2.00000 42 -19.3339 2.00000 43 -19.3273 2.00000 44 -19.3270 2.00000 45 -19.3033 2.00000 46 -19.2947 2.00000 47 -19.2600 2.00000 48 -19.2363 2.00000 49 -19.2171 2.00000 50 -19.1883 2.00000 51 -19.1305 2.00000 52 -19.1215 2.00000 53 -19.1163 2.00000 54 -19.0965 2.00000 55 -19.0529 2.00000 56 -19.0512 2.00000 57 -19.0415 2.00000 58 -19.0249 2.00000 59 -18.9942 2.00000 60 -18.9717 2.00000 61 -18.9362 2.00000 62 -18.9107 2.00000 63 -13.5531 2.00000 64 -13.5529 2.00000 65 -13.0076 2.00000 66 -13.0073 2.00000 67 -12.9437 2.00000 68 -12.9433 2.00000 69 -12.8720 2.00000 70 -12.8718 2.00000 71 -11.7716 2.00000 72 -11.7713 2.00000 73 -11.7697 2.00000 74 -11.7692 2.00000 75 -11.7464 2.00000 76 -11.7462 2.00000 77 -11.4527 2.00000 78 -11.4526 2.00000 79 -11.4246 2.00000 80 -11.4243 2.00000 81 -11.4146 2.00000 82 -11.4144 2.00000 83 -11.4000 2.00000 84 -11.3997 2.00000 85 -11.3699 2.00000 86 -11.3699 2.00000 87 -11.3412 2.00000 88 -11.3411 2.00000 89 -11.3147 2.00000 90 -11.3145 2.00000 91 -11.3130 2.00000 92 -11.3129 2.00000 93 -11.3008 2.00000 94 -11.3007 2.00000 95 -9.5777 2.00000 96 -9.3926 2.00000 97 -9.3707 2.00000 98 -9.3095 2.00000 99 -9.2032 2.00000 100 -9.1253 2.00000 101 -9.0987 2.00000 102 -8.9329 2.00000 103 -8.0987 2.00000 104 -8.0793 2.00000 105 -8.0144 2.00000 106 -7.8962 2.00000 107 -7.8836 2.00000 108 -7.8283 2.00000 109 -7.7948 2.00000 110 -7.7660 2.00000 111 -7.7558 2.00000 112 -7.7401 2.00000 113 -7.6792 2.00000 114 -7.6233 2.00000 115 -7.6092 2.00000 116 -7.5860 2.00000 117 -7.5669 2.00000 118 -7.5541 2.00000 119 -7.4917 2.00000 120 -7.4726 2.00000 121 -7.4453 2.00000 122 -7.3520 2.00000 123 -7.3436 2.00000 124 -7.2619 2.00000 125 -7.2372 2.00000 126 -7.1276 2.00000 127 -7.0563 2.00000 128 -7.0384 2.00000 129 -6.9124 2.00000 130 -6.8795 2.00000 131 -6.8468 2.00000 132 -6.8143 2.00000 133 -6.7370 2.00000 134 -6.7135 2.00000 135 -6.7035 2.00000 136 -6.7021 2.00000 137 -6.5437 2.00000 138 -6.5132 2.00000 139 -6.4913 2.00000 140 -6.4852 2.00000 141 -6.4459 2.00000 142 -6.3383 2.00000 143 -6.3218 2.00000 144 -6.3184 2.00000 145 -6.1217 2.00000 146 -6.1085 2.00000 147 -5.9142 2.00000 148 -5.8962 2.00000 149 -5.5187 2.00000 150 -5.4844 2.00000 151 -5.3477 2.00000 152 -5.3412 2.00000 153 -5.1271 2.00000 154 -5.1229 2.00000 155 -5.0586 2.00000 156 -5.0181 2.00000 157 -4.9205 2.00000 158 -4.9066 2.00000 159 -4.7180 2.00000 160 -4.7063 2.00000 161 -4.6956 2.00000 162 -4.6732 2.00000 163 -4.6003 2.00000 164 -4.5929 2.00000 165 -4.4931 2.00000 166 -4.4634 2.00000 167 -4.4283 2.00000 168 -4.3925 2.00000 169 -3.9508 2.00000 170 -3.9450 2.00000 171 -3.8763 2.00000 172 -3.7640 2.00000 173 -3.7636 2.00000 174 -3.7478 2.00000 175 -3.6528 2.00000 176 -3.6202 2.00000 177 -3.5478 2.00000 178 -3.5086 2.00000 179 -3.4972 2.00000 180 -3.4913 2.00000 181 -3.4850 2.00000 182 -3.3930 2.00000 183 -3.3817 2.00000 184 -3.3802 2.00000 185 -3.3540 2.00000 186 -3.3237 2.00000 187 -3.3214 2.00000 188 -3.2895 2.00000 189 -3.2660 2.00000 190 -3.2438 2.00000 191 -3.2299 2.00000 192 -3.2076 2.00000 193 -3.1876 2.00000 194 -3.1008 2.00000 195 -3.1006 2.00000 196 -3.0914 2.00000 197 -3.0324 2.00000 198 -3.0230 2.00000 199 -2.9602 2.00000 200 -2.9538 2.00000 201 -2.9015 2.00000 202 -2.8924 2.00000 203 -2.8285 2.00000 204 -2.8093 2.00000 205 -2.7894 2.00000 206 -2.7644 2.00000 207 -2.7235 2.00000 208 -2.7136 2.00000 209 -2.5665 2.00000 210 -2.5377 2.00000 211 -2.4637 2.00000 212 -2.4393 2.00000 213 -2.4084 2.00000 214 -2.4008 2.00000 215 -2.3788 2.00000 216 -2.3469 2.00000 217 -2.3281 2.00000 218 -2.2164 2.00000 219 -2.1976 2.00000 220 -2.1415 2.00000 221 -2.1179 2.00000 222 -2.1060 2.00000 223 -2.0689 2.00000 224 -1.9822 2.00000 225 -1.9789 2.00000 226 -1.9726 2.00000 227 -1.9665 2.00000 228 -1.9438 2.00000 229 -1.7056 2.00000 230 -1.6859 2.00000 231 -1.6806 2.00000 232 -1.6781 2.00000 233 -1.6646 2.00000 234 -1.6453 2.00000 235 -1.6003 2.00000 236 -1.5710 2.00000 237 -1.5070 2.00000 238 -1.4520 2.00000 239 -1.4515 2.00000 240 -1.3753 2.00000 241 -1.3580 2.00000 242 -1.3367 2.00000 243 -1.3237 2.00000 244 -1.3132 2.00000 245 -1.3026 2.00000 246 -1.2767 2.00000 247 -1.2693 2.00000 248 -1.2299 2.00000 249 -1.2004 2.00000 250 -1.1795 2.00000 251 -1.1729 2.00000 252 -1.1615 2.00000 253 -1.1477 2.00000 254 -1.1381 2.00000 255 -1.1280 2.00000 256 -1.0892 2.00000 257 -1.0835 2.00000 258 -1.0582 2.00000 259 -1.0468 2.00000 260 -1.0435 2.00000 261 -1.0181 2.00000 262 -1.0060 2.00000 263 -0.9985 2.00000 264 -0.9968 2.00000 265 -0.9935 2.00000 266 -0.9819 2.00000 267 -0.9803 2.00000 268 -0.9556 2.00000 269 -0.9147 2.00000 270 -0.9043 2.00000 271 -0.8799 2.00000 272 -0.8751 2.00000 273 -0.8353 2.00000 274 -0.8348 2.00000 275 -0.7973 2.00000 276 -0.7406 2.00000 277 -0.7265 2.00000 278 -0.6822 2.00000 279 -0.5366 2.00000 280 -0.5277 2.00000 281 5.1620 0.00000 282 5.4581 0.00000 283 5.5210 0.00000 284 5.6032 0.00000 285 6.1279 0.00000 286 6.1843 0.00000 287 6.3679 0.00000 288 6.5135 0.00000 289 6.5326 0.00000 290 6.6465 0.00000 291 6.8329 0.00000 292 6.8491 0.00000 293 6.9639 0.00000 294 7.0861 0.00000 295 7.1018 0.00000 296 7.1143 0.00000 297 7.1505 0.00000 298 7.2418 0.00000 299 7.2736 0.00000 300 7.2906 0.00000 301 7.3830 0.00000 302 7.4062 0.00000 303 7.4183 0.00000 304 7.5639 0.00000 305 7.5716 0.00000 306 7.5888 0.00000 307 7.6560 0.00000 308 7.6601 0.00000 309 7.6719 0.00000 310 7.7067 0.00000 311 7.7708 0.00000 312 7.8213 0.00000 313 7.8245 0.00000 314 7.8560 0.00000 315 7.9015 0.00000 316 7.9393 0.00000 317 7.9542 0.00000 318 7.9641 0.00000 319 8.0244 0.00000 320 8.0523 0.00000 321 8.0939 0.00000 322 8.1558 0.00000 323 8.1931 0.00000 324 8.1938 0.00000 325 8.2239 0.00000 326 8.2580 0.00000 327 8.2765 0.00000 328 8.2928 0.00000 329 8.3452 0.00000 330 8.3653 0.00000 331 8.3975 0.00000 332 8.3999 0.00000 333 8.4158 0.00000 334 8.4981 0.00000 335 8.5265 0.00000 336 8.5633 0.00000 337 8.5910 0.00000 338 8.6072 0.00000 339 8.6224 0.00000 340 8.6778 0.00000 341 8.6988 0.00000 342 8.7423 0.00000 343 8.7857 0.00000 344 8.8247 0.00000 345 8.8364 0.00000 346 8.8606 0.00000 347 8.8950 0.00000 348 8.9125 0.00000 349 8.9329 0.00000 350 8.9649 0.00000 351 8.9806 0.00000 352 9.0152 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2708 2.00000 2 -28.2708 2.00000 3 -27.9214 2.00000 4 -27.9213 2.00000 5 -27.8296 2.00000 6 -27.8296 2.00000 7 -27.8236 2.00000 8 -27.8235 2.00000 9 -23.5771 2.00000 10 -23.5713 2.00000 11 -23.5155 2.00000 12 -23.5095 2.00000 13 -23.2893 2.00000 14 -23.2820 2.00000 15 -23.2267 2.00000 16 -23.2240 2.00000 17 -20.1103 2.00000 18 -20.0794 2.00000 19 -20.0543 2.00000 20 -20.0036 2.00000 21 -19.9475 2.00000 22 -19.9387 2.00000 23 -19.9358 2.00000 24 -19.9291 2.00000 25 -19.8490 2.00000 26 -19.8478 2.00000 27 -19.8416 2.00000 28 -19.8414 2.00000 29 -19.7417 2.00000 30 -19.7391 2.00000 31 -19.7203 2.00000 32 -19.7139 2.00000 33 -19.6928 2.00000 34 -19.6919 2.00000 35 -19.6874 2.00000 36 -19.6632 2.00000 37 -19.4327 2.00000 38 -19.4109 2.00000 39 -19.3922 2.00000 40 -19.3874 2.00000 41 -19.3483 2.00000 42 -19.3297 2.00000 43 -19.3292 2.00000 44 -19.3252 2.00000 45 -19.3032 2.00000 46 -19.2940 2.00000 47 -19.2657 2.00000 48 -19.2288 2.00000 49 -19.2143 2.00000 50 -19.1919 2.00000 51 -19.1312 2.00000 52 -19.1218 2.00000 53 -19.1168 2.00000 54 -19.0960 2.00000 55 -19.0541 2.00000 56 -19.0501 2.00000 57 -19.0421 2.00000 58 -19.0242 2.00000 59 -18.9942 2.00000 60 -18.9715 2.00000 61 -18.9362 2.00000 62 -18.9110 2.00000 63 -13.5535 2.00000 64 -13.5526 2.00000 65 -13.0097 2.00000 66 -13.0050 2.00000 67 -12.9444 2.00000 68 -12.9424 2.00000 69 -12.8744 2.00000 70 -12.8694 2.00000 71 -11.7715 2.00000 72 -11.7713 2.00000 73 -11.7709 2.00000 74 -11.7682 2.00000 75 -11.7465 2.00000 76 -11.7462 2.00000 77 -11.4543 2.00000 78 -11.4506 2.00000 79 -11.4247 2.00000 80 -11.4213 2.00000 81 -11.4186 2.00000 82 -11.4151 2.00000 83 -11.4017 2.00000 84 -11.3963 2.00000 85 -11.3714 2.00000 86 -11.3691 2.00000 87 -11.3437 2.00000 88 -11.3387 2.00000 89 -11.3158 2.00000 90 -11.3142 2.00000 91 -11.3132 2.00000 92 -11.3117 2.00000 93 -11.3019 2.00000 94 -11.2996 2.00000 95 -9.5773 2.00000 96 -9.3919 2.00000 97 -9.3700 2.00000 98 -9.3016 2.00000 99 -9.2075 2.00000 100 -9.1286 2.00000 101 -9.1051 2.00000 102 -8.9282 2.00000 103 -8.0998 2.00000 104 -8.0781 2.00000 105 -8.0165 2.00000 106 -7.9046 2.00000 107 -7.8703 2.00000 108 -7.8223 2.00000 109 -7.7986 2.00000 110 -7.7967 2.00000 111 -7.7528 2.00000 112 -7.6960 2.00000 113 -7.6834 2.00000 114 -7.6543 2.00000 115 -7.6190 2.00000 116 -7.5866 2.00000 117 -7.5496 2.00000 118 -7.5252 2.00000 119 -7.4941 2.00000 120 -7.4749 2.00000 121 -7.4465 2.00000 122 -7.3740 2.00000 123 -7.3395 2.00000 124 -7.2773 2.00000 125 -7.2251 2.00000 126 -7.1197 2.00000 127 -7.0551 2.00000 128 -7.0260 2.00000 129 -6.9127 2.00000 130 -6.9036 2.00000 131 -6.8409 2.00000 132 -6.7799 2.00000 133 -6.7718 2.00000 134 -6.7634 2.00000 135 -6.6990 2.00000 136 -6.6676 2.00000 137 -6.5224 2.00000 138 -6.5101 2.00000 139 -6.4939 2.00000 140 -6.4894 2.00000 141 -6.4451 2.00000 142 -6.3433 2.00000 143 -6.3373 2.00000 144 -6.3013 2.00000 145 -6.1346 2.00000 146 -6.0923 2.00000 147 -5.9080 2.00000 148 -5.9077 2.00000 149 -5.5362 2.00000 150 -5.4275 2.00000 151 -5.3831 2.00000 152 -5.3382 2.00000 153 -5.1451 2.00000 154 -5.1112 2.00000 155 -5.0613 2.00000 156 -5.0113 2.00000 157 -4.9814 2.00000 158 -4.8405 2.00000 159 -4.7157 2.00000 160 -4.7012 2.00000 161 -4.6947 2.00000 162 -4.6809 2.00000 163 -4.6362 2.00000 164 -4.5752 2.00000 165 -4.4863 2.00000 166 -4.4709 2.00000 167 -4.4256 2.00000 168 -4.3975 2.00000 169 -3.9513 2.00000 170 -3.9374 2.00000 171 -3.8922 2.00000 172 -3.7837 2.00000 173 -3.7573 2.00000 174 -3.7202 2.00000 175 -3.6395 2.00000 176 -3.6067 2.00000 177 -3.5333 2.00000 178 -3.5290 2.00000 179 -3.5133 2.00000 180 -3.5006 2.00000 181 -3.4616 2.00000 182 -3.4261 2.00000 183 -3.3940 2.00000 184 -3.3610 2.00000 185 -3.3200 2.00000 186 -3.3184 2.00000 187 -3.3175 2.00000 188 -3.2830 2.00000 189 -3.2696 2.00000 190 -3.2453 2.00000 191 -3.2418 2.00000 192 -3.2029 2.00000 193 -3.1891 2.00000 194 -3.1219 2.00000 195 -3.1175 2.00000 196 -3.0991 2.00000 197 -3.0305 2.00000 198 -3.0004 2.00000 199 -2.9744 2.00000 200 -2.9401 2.00000 201 -2.8898 2.00000 202 -2.8861 2.00000 203 -2.8407 2.00000 204 -2.8145 2.00000 205 -2.7894 2.00000 206 -2.7443 2.00000 207 -2.7198 2.00000 208 -2.7078 2.00000 209 -2.6018 2.00000 210 -2.5199 2.00000 211 -2.4604 2.00000 212 -2.4414 2.00000 213 -2.4176 2.00000 214 -2.3880 2.00000 215 -2.3700 2.00000 216 -2.3575 2.00000 217 -2.3295 2.00000 218 -2.2056 2.00000 219 -2.1887 2.00000 220 -2.1528 2.00000 221 -2.1260 2.00000 222 -2.1174 2.00000 223 -2.0712 2.00000 224 -2.0052 2.00000 225 -1.9714 2.00000 226 -1.9640 2.00000 227 -1.9594 2.00000 228 -1.9588 2.00000 229 -1.7027 2.00000 230 -1.6909 2.00000 231 -1.6781 2.00000 232 -1.6740 2.00000 233 -1.6527 2.00000 234 -1.6458 2.00000 235 -1.5920 2.00000 236 -1.5713 2.00000 237 -1.4946 2.00000 238 -1.4572 2.00000 239 -1.4482 2.00000 240 -1.4074 2.00000 241 -1.3577 2.00000 242 -1.3427 2.00000 243 -1.3370 2.00000 244 -1.3316 2.00000 245 -1.3092 2.00000 246 -1.2984 2.00000 247 -1.2377 2.00000 248 -1.2328 2.00000 249 -1.1862 2.00000 250 -1.1777 2.00000 251 -1.1682 2.00000 252 -1.1587 2.00000 253 -1.1298 2.00000 254 -1.1108 2.00000 255 -1.1001 2.00000 256 -1.0832 2.00000 257 -1.0793 2.00000 258 -1.0775 2.00000 259 -1.0706 2.00000 260 -1.0517 2.00000 261 -1.0321 2.00000 262 -1.0241 2.00000 263 -1.0101 2.00000 264 -0.9953 2.00000 265 -0.9890 2.00000 266 -0.9723 2.00000 267 -0.9547 2.00000 268 -0.9367 2.00000 269 -0.9168 2.00000 270 -0.9062 2.00000 271 -0.8860 2.00000 272 -0.8781 2.00000 273 -0.8362 2.00000 274 -0.8338 2.00000 275 -0.8120 2.00000 276 -0.7501 2.00000 277 -0.7201 2.00000 278 -0.6876 2.00000 279 -0.5278 2.00000 280 -0.5269 2.00000 281 5.2536 0.00000 282 5.4667 0.00000 283 5.6819 0.00000 284 5.7182 0.00000 285 5.7981 0.00000 286 5.9265 0.00000 287 6.1252 0.00000 288 6.4247 0.00000 289 6.7406 0.00000 290 6.7638 0.00000 291 6.8908 0.00000 292 7.0029 0.00000 293 7.0225 0.00000 294 7.1006 0.00000 295 7.1039 0.00000 296 7.1377 0.00000 297 7.1711 0.00000 298 7.2096 0.00000 299 7.2536 0.00000 300 7.3447 0.00000 301 7.3858 0.00000 302 7.4802 0.00000 303 7.5276 0.00000 304 7.5298 0.00000 305 7.5480 0.00000 306 7.6131 0.00000 307 7.6468 0.00000 308 7.6699 0.00000 309 7.6728 0.00000 310 7.7696 0.00000 311 7.7799 0.00000 312 7.7958 0.00000 313 7.7961 0.00000 314 7.8719 0.00000 315 7.8846 0.00000 316 7.9156 0.00000 317 7.9598 0.00000 318 7.9895 0.00000 319 8.0061 0.00000 320 8.0269 0.00000 321 8.0574 0.00000 322 8.0959 0.00000 323 8.1222 0.00000 324 8.1660 0.00000 325 8.1985 0.00000 326 8.2144 0.00000 327 8.2336 0.00000 328 8.2974 0.00000 329 8.3379 0.00000 330 8.3724 0.00000 331 8.3916 0.00000 332 8.4267 0.00000 333 8.4620 0.00000 334 8.5096 0.00000 335 8.5291 0.00000 336 8.5467 0.00000 337 8.5906 0.00000 338 8.6002 0.00000 339 8.6343 0.00000 340 8.6400 0.00000 341 8.6850 0.00000 342 8.6956 0.00000 343 8.7179 0.00000 344 8.8142 0.00000 345 8.8159 0.00000 346 8.9086 0.00000 347 8.9234 0.00000 348 8.9372 0.00000 349 8.9880 0.00000 350 8.9892 0.00000 351 9.0284 0.00000 352 9.0301 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.117 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.802 -0.000 -0.000 -16.553 -0.000 -0.000 -0.000 -0.001 -0.000 -16.804 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.803 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.022 0.000 0.011 0.022 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.065 0.008 0.000 -0.057 0.003 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.189 0.000 0.000 -1.188 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.011 0.065 0.000 3.042 -0.041 0.000 -1.070 0.042 0.000 0.000 0.028 -0.013 -0.005 -0.022 0.008 0.000 -0.041 3.208 0.000 0.042 -1.216 0.000 0.000 -0.016 -0.010 -0.009 0.000 0.000 -1.188 0.000 0.000 1.199 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.011 -0.057 0.000 -1.070 0.042 0.000 1.108 -0.042 0.000 0.000 -0.023 0.013 0.004 0.022 0.003 0.000 0.042 -1.216 0.000 -0.042 1.235 0.000 0.000 0.012 0.009 0.010 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.016 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.009 0.000 0.004 0.010 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2906310 Edisp (eV): -12.29276 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.27041 1126.27041 1126.27041 Ewald -5144.91524 -8220.64302 -7114.69216 0.00001 -0.00013 388.63174 Hartree 6056.85517 3992.09799 4422.76207 0.00001 0.00000 274.20219 E(xc) -2508.48505 -2513.32416 -2509.44859 0.00003 0.00000 1.11772 Local -9165.63769 -4248.82832 -5560.47314 0.00024 0.00002 -646.62939 n-local -683.60883 -693.26293 -682.71629 0.00277 -0.00269 -2.41254 augment 156.84220 170.82056 155.41287 -0.00074 -0.00001 -0.32498 Kinetic 10176.74820 10401.66754 10176.52457 0.06545 -0.00054 -15.16870 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99844 -14.99963 -13.72397 0.00000 -0.00000 0.45551 ------------------------------------------------------------------------------------- Total 0.07071 -0.20156 -0.08422 0.00000 0.00000 -0.12844 in kB 0.07390 -0.21064 -0.08802 0.00000 0.00000 -0.13423 external pressure = -0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1533.14 direct lattice vectors reciprocal lattice vectors 19.923229082 0.000000000 -0.241555874 0.050252087 -0.062314556 0.004900888 9.961614541 8.023807466 -0.120777937 0.000000000 0.124629112 0.000000000 -0.936433097 0.000000000 9.601875642 0.001264200 0.000000000 0.104269611 length of vectors 19.924693380 12.791787906 9.647430890 0.080202212 0.124629112 0.104277275 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.988E-06 0.548E+02 0.125E+03 -.102E-04 -.552E+02 0.491E+00 -.136E-19 0.326E+00 -.129E-02 0.660E-07 0.194E-02 0.125E+03 -.988E-06 -.548E+02 -.125E+03 0.102E-04 0.552E+02 -.491E+00 0.136E-19 -.326E+00 0.129E-02 -.660E-07 -.194E-02 -.142E+03 -.323E-05 0.639E+02 0.141E+03 0.194E-04 -.641E+02 0.538E+00 0.000E+00 0.158E+00 0.104E-02 -.443E-07 0.320E-02 0.142E+03 0.323E-05 -.639E+02 -.141E+03 -.194E-04 0.641E+02 -.538E+00 0.000E+00 -.158E+00 -.104E-02 0.443E-07 -.320E-02 -.339E+02 -.732E+02 -.648E+02 0.333E+02 0.726E+02 0.653E+02 0.513E+00 0.518E+00 -.371E+00 -.102E-02 0.117E-02 -.228E-02 0.339E+02 -.732E+02 0.648E+02 -.333E+02 0.726E+02 -.653E+02 -.513E+00 0.518E+00 0.371E+00 0.102E-02 0.117E-02 0.228E-02 0.339E+02 0.732E+02 0.648E+02 -.333E+02 -.726E+02 -.653E+02 -.513E+00 -.518E+00 0.371E+00 0.102E-02 -.117E-02 0.228E-02 -.339E+02 0.732E+02 -.648E+02 0.333E+02 -.726E+02 0.653E+02 0.513E+00 -.518E+00 -.371E+00 -.102E-02 -.117E-02 -.228E-02 -.761E-12 -.354E-14 -.225E-11 -.974E-13 -.131E-12 0.902E-13 0.000E+00 0.000E+00 0.000E+00 -.166E-12 -.234E-12 -.130E-11 0.103E-13 0.420E-13 0.263E-13 -.255E-12 0.593E-12 -.865E-13 0.808E-26 0.000E+00 -.258E-25 0.884E-12 0.184E-11 0.469E-12 -.179E-13 -.371E-14 -.430E-14 0.189E-12 0.627E-13 -.173E-12 -.252E-24 0.000E+00 0.000E+00 -.611E-12 -.829E-12 0.474E-12 0.961E-12 0.318E-11 0.229E-11 0.168E-12 -.542E-13 0.420E-13 0.246E-24 0.000E+00 0.000E+00 -.971E-14 0.363E-12 -.167E-12 -.525E+00 0.185E+00 0.106E+01 0.530E+00 -.199E-01 -.137E+01 -.891E-02 -.133E+00 0.296E+00 -.131E-03 -.267E-03 0.833E-03 0.525E+00 0.185E+00 -.106E+01 -.530E+00 -.199E-01 0.137E+01 0.891E-02 -.133E+00 -.296E+00 0.131E-03 -.267E-03 -.833E-03 0.525E+00 -.185E+00 -.106E+01 -.530E+00 0.199E-01 0.137E+01 0.891E-02 0.133E+00 -.296E+00 0.131E-03 0.267E-03 -.833E-03 -.525E+00 -.185E+00 0.106E+01 0.530E+00 0.199E-01 -.137E+01 -.891E-02 0.133E+00 0.296E+00 -.131E-03 0.267E-03 0.833E-03 -.530E+02 0.555E+01 -.682E+01 0.521E+02 -.748E+01 0.731E+01 0.945E+00 0.193E+01 -.518E+00 -.745E-03 -.180E-02 0.277E-02 0.530E+02 0.555E+01 0.682E+01 -.521E+02 -.748E+01 -.731E+01 -.945E+00 0.193E+01 0.518E+00 0.745E-03 -.180E-02 -.277E-02 0.530E+02 -.555E+01 0.682E+01 -.521E+02 0.748E+01 -.731E+01 -.945E+00 -.193E+01 0.518E+00 0.745E-03 0.180E-02 -.277E-02 -.530E+02 -.555E+01 -.682E+01 0.521E+02 0.748E+01 0.731E+01 0.945E+00 -.193E+01 -.518E+00 -.745E-03 0.180E-02 0.277E-02 0.536E+02 -.638E+01 0.113E+02 -.562E+02 0.799E+01 -.113E+02 0.254E+01 -.161E+01 0.346E-01 0.107E-02 0.167E-02 -.350E-02 -.536E+02 -.638E+01 -.113E+02 0.562E+02 0.799E+01 0.113E+02 -.254E+01 -.161E+01 -.346E-01 -.107E-02 0.167E-02 0.350E-02 -.536E+02 0.638E+01 -.113E+02 0.562E+02 -.799E+01 0.113E+02 -.254E+01 0.161E+01 -.346E-01 -.107E-02 -.167E-02 0.350E-02 0.536E+02 0.638E+01 0.113E+02 -.562E+02 -.799E+01 -.113E+02 0.254E+01 0.161E+01 0.346E-01 0.107E-02 -.167E-02 -.350E-02 0.857E+01 -.902E-06 -.547E+02 -.893E+01 0.106E-04 0.550E+02 0.353E+00 0.271E-19 -.224E+00 -.166E-02 -.598E-07 0.494E-02 -.857E+01 0.902E-06 0.547E+02 0.893E+01 -.106E-04 -.550E+02 -.353E+00 -.271E-19 0.224E+00 0.166E-02 0.598E-07 -.494E-02 0.366E+02 -.782E-06 0.719E+02 -.371E+02 0.752E-05 -.724E+02 0.589E+00 0.000E+00 0.465E+00 0.191E-02 -.451E-07 0.420E-02 -.366E+02 0.782E-06 -.719E+02 0.371E+02 -.752E-05 0.724E+02 -.589E+00 0.000E+00 -.465E+00 -.191E-02 0.452E-07 -.420E-02 0.210E+02 -.820E+02 0.317E+02 -.212E+02 0.822E+02 -.321E+02 0.255E+00 -.143E+00 0.406E+00 -.300E-02 -.237E-03 -.115E-02 -.210E+02 -.820E+02 -.317E+02 0.212E+02 0.822E+02 0.321E+02 -.255E+00 -.143E+00 -.406E+00 0.300E-02 -.237E-03 0.115E-02 -.210E+02 0.820E+02 -.317E+02 0.212E+02 -.822E+02 0.321E+02 -.255E+00 0.143E+00 -.406E+00 0.300E-02 0.237E-03 0.115E-02 0.210E+02 0.820E+02 0.317E+02 -.212E+02 -.822E+02 -.321E+02 0.255E+00 0.143E+00 0.406E+00 -.300E-02 0.237E-03 -.115E-02 0.221E+02 -.230E+03 0.101E+03 -.320E+02 0.265E+03 -.122E+03 0.992E+01 -.353E+02 0.204E+02 -.169E-03 0.156E-03 0.643E-03 -.221E+02 -.230E+03 -.101E+03 0.320E+02 0.265E+03 0.122E+03 -.992E+01 -.353E+02 -.204E+02 0.169E-03 0.156E-03 -.643E-03 -.221E+02 0.230E+03 -.101E+03 0.320E+02 -.265E+03 0.122E+03 -.992E+01 0.353E+02 -.204E+02 0.169E-03 -.156E-03 -.643E-03 0.221E+02 0.230E+03 0.101E+03 -.320E+02 -.265E+03 -.122E+03 0.992E+01 0.353E+02 0.204E+02 -.169E-03 -.156E-03 0.643E-03 0.112E+02 0.235E+03 0.112E+03 -.197E+02 -.271E+03 -.134E+03 0.845E+01 0.360E+02 0.223E+02 -.258E-02 -.355E-02 0.432E-02 -.112E+02 0.235E+03 -.112E+03 0.197E+02 -.271E+03 0.134E+03 -.845E+01 0.360E+02 -.223E+02 0.258E-02 -.355E-02 -.432E-02 -.112E+02 -.235E+03 -.112E+03 0.197E+02 0.271E+03 0.134E+03 -.845E+01 -.360E+02 -.223E+02 0.258E-02 0.355E-02 -.432E-02 0.112E+02 -.235E+03 0.112E+03 -.197E+02 0.271E+03 -.134E+03 0.845E+01 -.360E+02 0.223E+02 -.258E-02 0.355E-02 0.432E-02 0.365E+02 0.167E+02 -.234E+03 -.508E+02 -.188E+02 0.275E+03 0.144E+02 0.207E+01 -.410E+02 0.107E-02 -.489E-03 -.195E-02 -.365E+02 0.167E+02 0.234E+03 0.508E+02 -.188E+02 -.275E+03 -.144E+02 0.207E+01 0.410E+02 -.107E-02 -.489E-03 0.195E-02 -.365E+02 -.167E+02 0.234E+03 0.508E+02 0.188E+02 -.275E+03 -.144E+02 -.207E+01 0.410E+02 -.107E-02 0.489E-03 0.195E-02 0.365E+02 -.167E+02 -.234E+03 -.508E+02 0.188E+02 0.275E+03 0.144E+02 -.207E+01 -.410E+02 0.107E-02 0.489E-03 -.195E-02 -.119E+02 -.203E+03 0.981E+02 0.346E+01 0.237E+03 -.114E+03 0.852E+01 -.340E+02 0.162E+02 -.226E-02 0.732E-03 0.323E-02 0.119E+02 -.203E+03 -.981E+02 -.346E+01 0.237E+03 0.114E+03 -.852E+01 -.340E+02 -.162E+02 0.226E-02 0.732E-03 -.323E-02 0.119E+02 0.203E+03 -.981E+02 -.346E+01 -.237E+03 0.114E+03 -.852E+01 0.340E+02 -.162E+02 0.226E-02 -.732E-03 -.323E-02 -.119E+02 0.203E+03 0.981E+02 0.346E+01 -.237E+03 -.114E+03 0.852E+01 0.340E+02 0.162E+02 -.226E-02 -.732E-03 0.323E-02 0.530E+01 0.194E+03 0.104E+03 -.157E+02 -.226E+03 -.119E+03 0.104E+02 0.320E+02 0.159E+02 0.957E-03 -.630E-03 0.988E-03 -.530E+01 0.194E+03 -.104E+03 0.157E+02 -.226E+03 0.119E+03 -.104E+02 0.320E+02 -.159E+02 -.957E-03 -.630E-03 -.988E-03 -.530E+01 -.194E+03 -.104E+03 0.157E+02 0.226E+03 0.119E+03 -.104E+02 -.320E+02 -.159E+02 -.957E-03 0.630E-03 -.988E-03 0.530E+01 -.194E+03 0.104E+03 -.157E+02 0.226E+03 -.119E+03 0.104E+02 -.320E+02 0.159E+02 0.957E-03 0.630E-03 0.988E-03 0.239E+02 -.168E+02 -.225E+03 -.365E+02 0.186E+02 0.263E+03 0.126E+02 -.180E+01 -.389E+02 0.158E-02 -.296E-02 0.309E-03 -.239E+02 -.168E+02 0.225E+03 0.365E+02 0.186E+02 -.263E+03 -.126E+02 -.180E+01 0.389E+02 -.158E-02 -.296E-02 -.309E-03 -.239E+02 0.168E+02 0.225E+03 0.365E+02 -.186E+02 -.263E+03 -.126E+02 0.180E+01 0.389E+02 -.158E-02 0.296E-02 -.309E-03 0.239E+02 0.168E+02 -.225E+03 -.365E+02 -.186E+02 0.263E+03 0.126E+02 0.180E+01 -.389E+02 0.158E-02 0.296E-02 0.309E-03 -.246E+03 -.468E+02 -.135E+02 0.287E+03 0.532E+02 0.176E+02 -.403E+02 -.632E+01 -.408E+01 -.291E-03 -.103E-02 0.618E-03 0.246E+03 -.468E+02 0.135E+02 -.287E+03 0.532E+02 -.176E+02 0.403E+02 -.632E+01 0.408E+01 0.291E-03 -.103E-02 -.618E-03 0.246E+03 0.468E+02 0.135E+02 -.287E+03 -.532E+02 -.176E+02 0.403E+02 0.632E+01 0.408E+01 0.291E-03 0.103E-02 -.618E-03 -.246E+03 0.468E+02 -.135E+02 0.287E+03 -.532E+02 0.176E+02 -.403E+02 0.632E+01 -.408E+01 -.291E-03 0.103E-02 0.618E-03 -.281E+03 0.169E+02 -.131E+01 0.328E+03 -.188E+02 0.237E+01 -.469E+02 0.187E+01 -.109E+01 -.243E-02 0.111E-02 0.306E-02 0.281E+03 0.169E+02 0.131E+01 -.328E+03 -.188E+02 -.237E+01 0.469E+02 0.187E+01 0.109E+01 0.243E-02 0.111E-02 -.306E-02 0.281E+03 -.169E+02 0.131E+01 -.328E+03 0.188E+02 -.237E+01 0.469E+02 -.187E+01 0.109E+01 0.243E-02 -.111E-02 -.306E-02 -.281E+03 -.169E+02 -.131E+01 0.328E+03 0.188E+02 0.237E+01 -.469E+02 -.187E+01 -.109E+01 -.243E-02 -.111E-02 0.306E-02 -.127E+02 -.843E-06 -.124E+03 -.204E+01 0.216E-05 0.919E+02 0.147E+02 0.000E+00 0.320E+02 -.141E-01 0.419E-07 0.810E-02 0.127E+02 0.843E-06 0.124E+03 0.204E+01 -.216E-05 -.919E+02 -.147E+02 0.000E+00 -.320E+02 0.141E-01 -.418E-07 -.810E-02 -.366E+00 0.276E-05 -.110E+03 -.404E+01 -.436E-06 0.775E+02 0.444E+01 0.000E+00 0.329E+02 0.481E-04 0.150E-07 -.104E-02 0.366E+00 -.276E-05 0.110E+03 0.404E+01 0.436E-06 -.775E+02 -.444E+01 0.000E+00 -.329E+02 -.481E-04 -.150E-07 0.104E-02 0.275E+02 0.532E+02 -.197E+01 -.320E+02 -.213E+02 -.816E+01 0.455E+01 -.320E+02 0.102E+02 0.793E-04 0.605E-02 0.422E-02 -.275E+02 0.532E+02 0.197E+01 0.320E+02 -.213E+02 0.816E+01 -.455E+01 -.320E+02 -.102E+02 -.793E-04 0.605E-02 -.422E-02 -.275E+02 -.532E+02 0.197E+01 0.320E+02 0.213E+02 0.816E+01 -.455E+01 0.320E+02 -.102E+02 -.793E-04 -.605E-02 -.422E-02 0.275E+02 -.532E+02 -.197E+01 -.320E+02 0.213E+02 -.816E+01 0.455E+01 0.320E+02 0.102E+02 0.793E-04 -.605E-02 0.422E-02 0.198E+02 -.107E+03 0.156E+03 -.549E+02 0.100E+03 -.174E+03 0.351E+02 0.672E+01 0.183E+02 -.164E-02 -.385E-03 0.242E-02 -.198E+02 -.107E+03 -.156E+03 0.549E+02 0.100E+03 0.174E+03 -.351E+02 0.672E+01 -.183E+02 0.164E-02 -.385E-03 -.242E-02 -.198E+02 0.107E+03 -.156E+03 0.549E+02 -.100E+03 0.174E+03 -.351E+02 -.672E+01 -.183E+02 0.164E-02 0.385E-03 -.242E-02 0.198E+02 0.107E+03 0.156E+03 -.549E+02 -.100E+03 -.174E+03 0.351E+02 -.672E+01 0.183E+02 -.164E-02 0.385E-03 0.242E-02 0.218E+02 0.989E+02 0.124E+03 -.584E+02 -.862E+02 -.128E+03 0.367E+02 -.127E+02 0.419E+01 0.784E-02 0.580E-02 -.769E-02 -.218E+02 0.989E+02 -.124E+03 0.584E+02 -.862E+02 0.128E+03 -.367E+02 -.127E+02 -.419E+01 -.784E-02 0.580E-02 0.769E-02 -.218E+02 -.989E+02 -.124E+03 0.584E+02 0.862E+02 0.128E+03 -.367E+02 0.127E+02 -.419E+01 -.784E-02 -.580E-02 0.769E-02 0.218E+02 -.989E+02 0.124E+03 -.584E+02 0.862E+02 -.128E+03 0.367E+02 0.127E+02 0.419E+01 0.784E-02 -.580E-02 -.769E-02 -.169E+02 0.340E+02 -.285E+02 0.385E+02 -.120E+02 0.417E+02 -.216E+02 -.220E+02 -.132E+02 -.238E-02 -.108E-02 0.348E-02 0.169E+02 0.340E+02 0.285E+02 -.385E+02 -.120E+02 -.417E+02 0.216E+02 -.220E+02 0.132E+02 0.238E-02 -.108E-02 -.348E-02 0.169E+02 -.340E+02 0.285E+02 -.385E+02 0.120E+02 -.417E+02 0.216E+02 0.220E+02 0.132E+02 0.238E-02 0.108E-02 -.348E-02 -.169E+02 -.340E+02 -.285E+02 0.385E+02 0.120E+02 0.417E+02 -.216E+02 0.220E+02 -.132E+02 -.238E-02 0.108E-02 0.348E-02 0.358E+02 0.254E-05 -.533E+02 -.643E+02 -.110E-05 0.304E+02 0.285E+02 -.136E-19 0.228E+02 0.447E-02 0.318E-07 -.956E-02 -.358E+02 -.254E-05 0.533E+02 0.643E+02 0.110E-05 -.304E+02 -.285E+02 0.136E-19 -.228E+02 -.447E-02 -.318E-07 0.956E-02 -.740E+02 0.155E-05 -.352E+02 0.819E+02 0.862E-07 0.365E+02 -.790E+01 0.000E+00 -.125E+01 0.115E-03 -.432E-08 0.882E-03 0.740E+02 -.155E-05 0.352E+02 -.819E+02 -.862E-07 -.365E+02 0.790E+01 0.000E+00 0.125E+01 -.115E-03 0.433E-08 -.882E-03 0.293E+02 0.405E-06 -.952E+02 -.331E+02 0.442E-06 0.103E+03 0.383E+01 0.000E+00 -.758E+01 -.334E-03 -.325E-08 0.331E-03 -.293E+02 -.405E-06 0.952E+02 0.331E+02 -.442E-06 -.103E+03 -.383E+01 0.000E+00 0.758E+01 0.334E-03 0.325E-08 -.331E-03 -.540E+02 0.102E-05 -.390E+02 0.608E+02 0.381E-07 0.419E+02 -.682E+01 0.000E+00 -.283E+01 -.103E-03 0.460E-08 -.447E-03 0.540E+02 -.102E-05 0.390E+02 -.608E+02 -.381E-07 -.419E+02 0.682E+01 0.000E+00 0.283E+01 0.103E-03 -.460E-08 0.447E-03 0.480E+02 -.247E-06 -.900E+02 -.532E+02 0.151E-06 0.967E+02 0.518E+01 -.212E-21 -.667E+01 0.208E-03 0.131E-08 -.421E-03 -.480E+02 0.247E-06 0.900E+02 0.532E+02 -.151E-06 -.967E+02 -.518E+01 0.212E-21 0.667E+01 -.208E-03 -.131E-08 0.421E-03 -.352E+02 0.277E+02 -.494E+02 0.395E+02 -.297E+02 0.546E+02 -.432E+01 0.193E+01 -.521E+01 -.118E-03 0.413E-03 -.298E-03 0.352E+02 0.277E+02 0.494E+02 -.395E+02 -.297E+02 -.546E+02 0.432E+01 0.193E+01 0.521E+01 0.118E-03 0.413E-03 0.298E-03 0.352E+02 -.277E+02 0.494E+02 -.395E+02 0.297E+02 -.546E+02 0.432E+01 -.193E+01 0.521E+01 0.118E-03 -.413E-03 0.298E-03 -.352E+02 -.277E+02 -.494E+02 0.395E+02 0.297E+02 0.546E+02 -.432E+01 -.193E+01 -.521E+01 -.118E-03 -.413E-03 -.298E-03 0.421E+02 0.650E+02 0.193E+02 -.464E+02 -.711E+02 -.211E+02 0.422E+01 0.609E+01 0.188E+01 -.635E-03 -.262E-03 -.208E-03 -.421E+02 0.650E+02 -.193E+02 0.464E+02 -.711E+02 0.211E+02 -.422E+01 0.609E+01 -.188E+01 0.635E-03 -.262E-03 0.208E-03 -.421E+02 -.650E+02 -.193E+02 0.464E+02 0.711E+02 0.211E+02 -.422E+01 -.609E+01 -.188E+01 0.635E-03 0.262E-03 0.208E-03 0.421E+02 -.650E+02 0.193E+02 -.464E+02 0.711E+02 -.211E+02 0.422E+01 -.609E+01 0.188E+01 -.635E-03 0.262E-03 -.208E-03 -.628E+02 -.187E+02 0.468E+02 0.699E+02 0.184E+02 -.504E+02 -.699E+01 0.336E+00 0.357E+01 -.325E-03 -.882E-04 0.197E-03 0.628E+02 -.187E+02 -.468E+02 -.699E+02 0.184E+02 0.504E+02 0.699E+01 0.336E+00 -.357E+01 0.325E-03 -.882E-04 -.197E-03 0.628E+02 0.187E+02 -.468E+02 -.699E+02 -.184E+02 0.504E+02 0.699E+01 -.336E+00 -.357E+01 0.325E-03 0.882E-04 -.197E-03 -.628E+02 0.187E+02 0.468E+02 0.699E+02 -.184E+02 -.504E+02 -.699E+01 -.336E+00 0.357E+01 -.325E-03 0.882E-04 0.197E-03 -.190E+02 -.456E+02 -.242E+02 0.203E+02 0.492E+02 0.311E+02 -.127E+01 -.355E+01 -.691E+01 -.386E-03 -.163E-03 0.375E-04 0.190E+02 -.456E+02 0.242E+02 -.203E+02 0.492E+02 -.311E+02 0.127E+01 -.355E+01 0.691E+01 0.386E-03 -.163E-03 -.375E-04 0.190E+02 0.456E+02 0.242E+02 -.203E+02 -.492E+02 -.311E+02 0.127E+01 0.355E+01 0.691E+01 0.386E-03 0.163E-03 -.375E-04 -.190E+02 0.456E+02 -.242E+02 0.203E+02 -.492E+02 0.311E+02 -.127E+01 0.355E+01 -.691E+01 -.386E-03 0.163E-03 0.375E-04 -.533E+02 0.279E+02 0.657E+02 0.590E+02 -.286E+02 -.718E+02 -.568E+01 0.676E+00 0.613E+01 -.693E-03 0.304E-03 0.871E-04 0.533E+02 0.279E+02 -.657E+02 -.590E+02 -.286E+02 0.718E+02 0.568E+01 0.676E+00 -.613E+01 0.693E-03 0.304E-03 -.871E-04 0.533E+02 -.279E+02 -.657E+02 -.590E+02 0.286E+02 0.718E+02 0.568E+01 -.676E+00 -.613E+01 0.693E-03 -.304E-03 -.871E-04 -.533E+02 -.279E+02 0.657E+02 0.590E+02 0.286E+02 -.718E+02 -.568E+01 -.676E+00 0.613E+01 -.693E-03 -.304E-03 0.871E-04 -.300E+02 0.484E+02 -.231E+02 0.326E+02 -.522E+02 0.296E+02 -.258E+01 0.383E+01 -.644E+01 -.617E-04 0.268E-03 -.114E-02 0.300E+02 0.484E+02 0.231E+02 -.326E+02 -.522E+02 -.296E+02 0.258E+01 0.383E+01 0.644E+01 0.616E-04 0.268E-03 0.114E-02 0.300E+02 -.484E+02 0.231E+02 -.326E+02 0.522E+02 -.296E+02 0.258E+01 -.383E+01 0.644E+01 0.617E-04 -.268E-03 0.114E-02 -.300E+02 -.484E+02 -.231E+02 0.326E+02 0.522E+02 0.296E+02 -.258E+01 -.383E+01 -.644E+01 -.616E-04 -.268E-03 -.114E-02 -.288E+01 0.802E+02 -.239E+01 0.360E+01 -.879E+02 0.172E+01 -.750E+00 0.767E+01 0.659E+00 -.182E-03 -.820E-04 0.273E-03 0.288E+01 0.802E+02 0.239E+01 -.360E+01 -.879E+02 -.172E+01 0.750E+00 0.767E+01 -.659E+00 0.182E-03 -.819E-04 -.273E-03 0.288E+01 -.802E+02 0.239E+01 -.360E+01 0.879E+02 -.172E+01 0.750E+00 -.767E+01 -.659E+00 0.182E-03 0.820E-04 -.273E-03 -.288E+01 -.802E+02 -.239E+01 0.360E+01 0.879E+02 0.172E+01 -.750E+00 -.767E+01 0.659E+00 -.182E-03 0.819E-04 0.273E-03 0.468E+02 -.110E+02 0.215E+02 -.536E+02 0.128E+02 -.253E+02 0.680E+01 -.182E+01 0.381E+01 -.340E-03 -.188E-03 0.335E-03 -.468E+02 -.110E+02 -.215E+02 0.536E+02 0.128E+02 0.253E+02 -.680E+01 -.182E+01 -.381E+01 0.340E-03 -.188E-03 -.335E-03 -.468E+02 0.110E+02 -.215E+02 0.536E+02 -.128E+02 0.253E+02 -.680E+01 0.182E+01 -.381E+01 0.340E-03 0.188E-03 -.335E-03 0.468E+02 0.110E+02 0.215E+02 -.536E+02 -.128E+02 -.253E+02 0.680E+01 0.182E+01 0.381E+01 -.340E-03 0.188E-03 0.335E-03 -.592E+02 -.274E-06 0.157E+02 0.663E+02 -.126E-05 -.182E+02 -.707E+01 0.424E-21 0.250E+01 -.332E-03 0.867E-08 -.548E-03 0.592E+02 0.274E-06 -.157E+02 -.663E+02 0.126E-05 0.182E+02 0.707E+01 -.424E-21 -.250E+01 0.332E-03 -.867E-08 0.548E-03 0.131E+02 -.153E-06 -.802E+02 -.135E+02 -.106E-06 0.884E+02 0.390E+00 -.212E-21 -.814E+01 0.592E-04 0.753E-08 -.154E-03 -.131E+02 0.153E-06 0.802E+02 0.135E+02 0.106E-06 -.884E+02 -.390E+00 0.212E-21 0.814E+01 -.592E-04 -.753E-08 0.154E-03 ----------------------------------------------------------------------------------------------- 0.167E-09 0.613E-10 0.699E-09 -.629E-12 -.168E-12 0.171E-12 0.178E-14 0.160E-13 -.107E-13 0.409E-11 -.462E-11 -.297E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44733 -0.00000 3.87080 -0.003849 -0.000000 -0.005179 5.53947 -0.00000 5.48952 0.003849 -0.000000 0.005179 2.92248 -0.00000 8.88402 -0.002719 -0.000000 0.002164 16.06431 -0.00000 0.47630 0.002719 -0.000000 -0.002164 23.03115 4.93154 7.78762 -0.012850 -0.002772 0.010049 15.87888 4.93154 1.33115 0.012850 -0.002772 -0.010049 5.91726 3.09226 1.45192 0.012850 0.002772 -0.010049 13.06953 3.09226 7.90840 -0.012850 0.002772 0.010049 9.49340 -0.00000 4.68016 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.51259 4.01190 4.74055 -0.000000 -0.000000 -0.000000 14.47421 4.01190 4.61977 -0.000000 -0.000000 -0.000000 19.72742 4.01374 2.13441 -0.003636 0.014154 -0.012286 19.18261 4.01374 6.98435 0.003636 0.014154 0.012286 9.22100 4.01007 7.10513 0.003636 -0.014154 0.012286 9.76580 4.01007 2.25519 -0.003636 -0.014154 -0.012286 21.35361 5.27250 4.70600 -0.000301 -0.006056 -0.008698 17.55642 5.27250 4.41276 0.000301 -0.006056 0.008698 7.59480 2.75131 4.53354 0.000301 0.006056 0.008698 11.39199 2.75131 4.82678 -0.000301 0.006056 -0.008698 17.05796 2.75345 9.27320 -0.005532 -0.003007 0.033282 21.85207 2.75345 -0.15443 0.005532 -0.003007 -0.033282 11.89045 5.27036 -0.03366 0.005532 0.003007 -0.033282 7.09634 5.27036 9.39398 -0.005532 0.003007 0.033282 3.92308 -0.00000 2.54579 -0.001713 -0.000000 0.010077 15.06372 -0.00000 6.81453 0.001713 -0.000000 -0.010077 2.24928 -0.00000 5.77654 0.001983 -0.000000 0.014630 16.73751 -0.00000 3.58378 -0.001983 -0.000000 -0.014630 23.45473 6.22720 1.00185 0.009077 0.002278 -0.003762 15.45530 6.22720 8.11691 -0.009077 0.002278 0.003762 5.49368 1.79661 8.23769 -0.009077 -0.002278 0.003762 13.49311 1.79661 1.12263 0.009077 -0.002278 -0.003762 20.45559 3.86345 8.57221 0.002923 0.007274 0.003515 18.45444 3.86345 0.54655 -0.002923 0.007274 -0.003515 8.49282 4.16036 0.66733 -0.002923 -0.007274 -0.003515 10.49397 4.16036 8.69299 0.002923 -0.007274 0.003515 20.95167 4.16727 3.80818 -0.010651 0.000860 0.005083 17.95836 4.16727 5.31058 0.010651 0.000860 -0.005083 7.99674 3.85654 5.43136 0.010651 -0.000860 -0.005083 10.99005 3.85654 3.92896 -0.010651 -0.000860 0.005083 20.76985 5.08222 6.04834 -0.001645 -0.013633 0.011617 18.14018 5.08222 3.07043 0.001645 -0.013633 -0.011617 8.17856 2.94158 3.19120 0.001645 0.013633 -0.011617 10.80824 2.94158 6.16912 -0.001645 0.013633 0.011617 20.90793 6.58734 4.12173 0.017423 0.006457 -0.010477 18.00209 6.58734 4.99703 -0.017423 0.006457 0.010477 8.04048 1.43647 5.11781 -0.017423 -0.006457 0.010477 10.94632 1.43647 4.24251 0.017423 -0.006457 -0.010477 20.39329 1.45292 8.87186 0.016072 0.001832 0.005442 18.51673 1.45292 0.24690 -0.016072 0.001832 -0.005442 8.55512 6.57089 0.36768 -0.016072 -0.001832 -0.005442 10.43168 6.57089 8.99264 0.016072 -0.001832 0.005442 21.31744 2.95783 1.22216 -0.019335 0.009519 0.022015 17.59258 2.95783 7.89661 0.019335 0.009519 -0.022015 7.63097 5.06598 8.01738 0.019335 -0.009519 -0.022015 11.35583 5.06598 1.34294 -0.019335 -0.009519 0.022015 22.84070 5.34412 4.81160 0.001271 0.007400 0.002747 16.06932 5.34412 4.30717 -0.001271 0.007400 -0.002747 6.10771 2.67969 4.42794 -0.001271 -0.007400 -0.002747 12.87909 2.67969 4.93238 0.001271 -0.007400 0.002747 3.39866 2.69100 0.10639 0.004819 0.002029 -0.007110 15.58814 2.69100 9.25393 -0.004819 0.002029 0.007110 25.54975 5.33281 9.13315 -0.004819 -0.002029 0.007110 13.36027 5.33281 -0.01439 0.004819 -0.002029 -0.007110 0.76887 -0.00000 1.92812 -0.008173 -0.000000 -0.002811 18.21793 -0.00000 7.43220 0.008173 -0.000000 0.002811 10.00690 -0.00000 6.64261 0.030308 -0.000000 0.023778 8.97990 -0.00000 2.71771 -0.030308 -0.000000 -0.023778 3.65030 2.73580 6.12117 0.008328 -0.016313 0.023827 15.33649 2.73580 3.23915 -0.008328 -0.016313 -0.023827 25.29811 5.28800 3.11837 -0.008328 0.016313 -0.023827 13.61192 5.28800 6.00039 0.008328 0.016313 0.023827 20.45516 5.83997 1.47521 -0.017880 -0.005852 0.004582 18.45487 5.83997 7.64355 0.017880 -0.005852 -0.004582 8.49325 2.18384 7.76433 0.017880 0.005852 -0.004582 10.49354 2.18384 1.59599 -0.017880 0.005852 0.004582 19.83050 2.17962 6.23334 0.011381 0.018194 -0.007265 19.07952 2.17962 2.88542 -0.011381 0.018194 0.007265 9.11791 5.84419 3.00620 -0.011381 -0.018194 0.007265 9.86889 5.84419 6.35412 0.011381 -0.018194 -0.007265 3.61248 3.00242 3.19305 0.012052 -0.022228 0.008862 15.37431 3.00242 6.16727 -0.012052 -0.022228 -0.008862 25.33593 5.02139 6.04650 -0.012052 0.022228 -0.008862 13.57410 5.02139 3.07227 0.012052 0.022228 0.008862 12.28024 -0.00000 7.93829 -0.003628 -0.000000 -0.030544 6.70655 -0.00000 1.42203 0.003628 -0.000000 0.030544 1.73796 -0.00000 2.09774 -0.014366 -0.000000 0.001925 17.24884 -0.00000 7.26257 0.014366 -0.000000 -0.001925 0.34193 -0.00000 2.80067 -0.010890 -0.000000 0.010767 18.64487 -0.00000 6.55965 0.010890 -0.000000 -0.010767 10.92407 -0.00000 7.03896 -0.005041 -0.000000 0.022103 8.06273 -0.00000 2.32136 0.005041 -0.000000 -0.022103 9.41467 -0.00000 7.41310 0.007719 -0.000000 -0.012135 9.57212 -0.00000 1.94722 -0.007719 -0.000000 0.012135 4.26336 2.43703 6.86126 -0.003900 0.010084 -0.015058 14.72343 2.43703 2.49906 0.003900 0.010084 0.015058 24.68505 5.58677 2.37828 0.003900 -0.010084 0.015058 14.22498 5.58677 6.74048 -0.003900 -0.010084 -0.015058 3.11606 1.93320 5.88732 0.005611 0.003395 0.000953 15.87074 1.93320 3.47300 -0.005611 0.003395 -0.000953 25.83235 6.09060 3.35222 -0.005611 -0.003395 -0.000953 13.07767 6.09060 5.76654 0.005611 -0.003395 0.000953 21.34560 5.80043 1.04793 0.022354 -0.005574 -0.019129 17.56443 5.80043 8.07084 -0.022354 -0.005574 0.019129 7.60282 2.22337 8.19162 -0.022354 0.005574 0.019129 11.38398 2.22337 1.16870 0.022354 0.005574 -0.019129 20.63666 6.28219 2.33999 -0.013307 0.001011 0.013969 18.27336 6.28219 6.77877 0.013307 0.001011 -0.013969 8.31175 1.74162 6.89955 0.013307 -0.001011 -0.013969 10.67505 1.74162 2.46077 -0.013307 -0.001011 0.013969 20.50811 2.09801 5.53728 0.000758 0.009964 -0.007588 18.40192 2.09801 3.58149 -0.000758 0.009964 0.007588 8.44030 5.92579 3.70226 -0.000758 -0.009964 0.007588 10.54649 5.92579 5.65806 0.000758 -0.009964 -0.007588 20.17577 1.70038 7.02521 0.007219 -0.019744 0.000323 18.73425 1.70038 2.09355 -0.007219 -0.019744 -0.000323 8.77264 6.32343 2.21433 -0.007219 0.019744 -0.000323 10.21416 6.32343 7.14599 0.007219 0.019744 0.000323 3.69972 2.02071 3.10284 -0.003603 0.012901 0.009211 15.28707 2.02071 6.25748 0.003603 0.012901 -0.009211 25.24869 6.00309 6.13670 0.003603 -0.012901 -0.009211 13.66134 6.00309 2.98206 -0.003603 -0.012901 0.009211 22.69586 3.21417 2.47948 -0.011328 0.003629 -0.005135 16.21417 3.21417 6.63928 0.011328 0.003629 0.005135 6.25255 4.80963 6.76006 0.011328 -0.003629 0.005135 12.73424 4.80963 2.60026 -0.011328 -0.003629 -0.005135 13.22578 -0.00000 7.63673 -0.001409 -0.000000 0.008313 5.76102 -0.00000 1.72359 0.001409 -0.000000 -0.008313 12.26075 -0.00000 8.91892 -0.001113 -0.000000 -0.008299 6.72604 -0.00000 0.44140 0.001113 -0.000000 0.008299 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8410030673 eV energy without entropy= -689.8410030673 energy(sigma->0) = -689.84100307 d Force = 0.2474941E-02[ 0.196E-02, 0.299E-02] d Energy = 0.2698888E-02-0.224E-03 d Force =-0.2894003E+01[-0.289E+01,-0.290E+01] d Ewald =-0.3719907E+01 0.826E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1645530E-01 (-0.9813391E+00) number of electron 560.0000015 magnetization augmentation part 35.0941501 magnetization free energy = -0.677531789912E+03 energy without entropy= -0.677531789912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2058585E-01 (-0.2243687E-01) number of electron 560.0000015 magnetization augmentation part 35.0872617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8870 0.8870 free energy = -0.677552375765E+03 energy without entropy= -0.677552375765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.9962771E-03 (-0.3641799E-03) number of electron 560.0000015 magnetization augmentation part 35.0856234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4764 1.0489 1.9040 free energy = -0.677551379488E+03 energy without entropy= -0.677551379488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.3557670E-03 (-0.2744397E-03) number of electron 560.0000015 magnetization augmentation part 35.0866769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3833 2.2566 1.0347 0.8587 free energy = -0.677551023721E+03 energy without entropy= -0.677551023721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4744753E-04 (-0.4603583E-04) number of electron 560.0000015 magnetization augmentation part 35.0866337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 2.4924 1.1092 1.1092 0.8119 free energy = -0.677551071168E+03 energy without entropy= -0.677551071168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4247413E-05 (-0.7589021E-05) number of electron 560.0000015 magnetization augmentation part 35.0866337 magnetization free energy = -0.677551066921E+03 energy without entropy= -0.677551066921E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5535 2 -35.5535 3 -35.1839 4 -35.1839 5 -35.0994 6 -35.0994 7 -35.0994 8 -35.0994 9 -39.1547 10 -39.2047 11 -39.0937 12 -39.0937 13 -39.0977 14 -39.0977 15 -39.0977 16 -39.0977 17 -95.1600 18 -95.1600 19 -95.1600 20 -95.1600 21 -94.8818 22 -94.8818 23 -94.8818 24 -94.8818 25 -93.9069 26 -93.9069 27 -93.3744 28 -93.3744 29 -93.2634 30 -93.2635 31 -93.2634 32 -93.2635 33 -74.4412 34 -74.4412 35 -74.4412 36 -74.4412 37 -74.6541 38 -74.6541 39 -74.6541 40 -74.6541 41 -74.6462 42 -74.6462 43 -74.6462 44 -74.6462 45 -74.8429 46 -74.8429 47 -74.8429 48 -74.8429 49 -74.6249 50 -74.6249 51 -74.6249 52 -74.6249 53 -74.5496 54 -74.5496 55 -74.5496 56 -74.5496 57 -74.7264 58 -74.7264 59 -74.7264 60 -74.7264 61 -74.2081 62 -74.2081 63 -74.2081 64 -74.2081 65 -75.2342 66 -75.2342 67 -74.9311 68 -74.9311 69 -75.1334 70 -75.1334 71 -75.1334 72 -75.1334 73 -74.8933 74 -74.8933 75 -74.8933 76 -74.8933 77 -75.3447 78 -75.3447 79 -75.3447 80 -75.3447 81 -75.1734 82 -75.1734 83 -75.1734 84 -75.1734 85 -75.0886 86 -75.0886 87 -38.7432 88 -38.7432 89 -39.1509 90 -39.1509 91 -38.0787 92 -38.0787 93 -39.0029 94 -39.0029 95 -38.2692 96 -38.2692 97 -38.2692 98 -38.2692 99 -38.5911 100 -38.5911 101 -38.5911 102 -38.5911 103 -38.2969 104 -38.2969 105 -38.2969 106 -38.2969 107 -38.5358 108 -38.5358 109 -38.5358 110 -38.5358 111 -39.1089 112 -39.1088 113 -39.1089 114 -39.1088 115 -38.7902 116 -38.7902 117 -38.7902 118 -38.7902 119 -38.6442 120 -38.6442 121 -38.6442 122 -38.6442 123 -38.5374 124 -38.5374 125 -38.5374 126 -38.5374 127 -38.5950 128 -38.5950 129 -38.7701 130 -38.7701 E-fermi : -0.2829 XC(G=0): -8.5124 alpha+bet : -7.6829 Fermi energy: -0.2828975849 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2692 2.00000 2 -28.2692 2.00000 3 -27.9170 2.00000 4 -27.9169 2.00000 5 -27.8275 2.00000 6 -27.8275 2.00000 7 -27.8214 2.00000 8 -27.8213 2.00000 9 -23.5764 2.00000 10 -23.5677 2.00000 11 -23.5115 2.00000 12 -23.5086 2.00000 13 -23.2942 2.00000 14 -23.2885 2.00000 15 -23.2339 2.00000 16 -23.2295 2.00000 17 -20.1189 2.00000 18 -20.0966 2.00000 19 -20.0529 2.00000 20 -20.0343 2.00000 21 -19.9636 2.00000 22 -19.9407 2.00000 23 -19.9303 2.00000 24 -19.9276 2.00000 25 -19.8757 2.00000 26 -19.8579 2.00000 27 -19.8406 2.00000 28 -19.8403 2.00000 29 -19.7350 2.00000 30 -19.7308 2.00000 31 -19.7164 2.00000 32 -19.7111 2.00000 33 -19.7035 2.00000 34 -19.6843 2.00000 35 -19.6795 2.00000 36 -19.6767 2.00000 37 -19.4453 2.00000 38 -19.4159 2.00000 39 -19.3912 2.00000 40 -19.3887 2.00000 41 -19.3376 2.00000 42 -19.3339 2.00000 43 -19.3300 2.00000 44 -19.3266 2.00000 45 -19.3050 2.00000 46 -19.2995 2.00000 47 -19.2525 2.00000 48 -19.2414 2.00000 49 -19.2201 2.00000 50 -19.1789 2.00000 51 -19.1362 2.00000 52 -19.1290 2.00000 53 -19.1243 2.00000 54 -19.1037 2.00000 55 -19.0512 2.00000 56 -19.0511 2.00000 57 -19.0377 2.00000 58 -19.0236 2.00000 59 -18.9955 2.00000 60 -18.9718 2.00000 61 -18.9365 2.00000 62 -18.9093 2.00000 63 -13.5559 2.00000 64 -13.5546 2.00000 65 -13.0079 2.00000 66 -13.0022 2.00000 67 -12.9509 2.00000 68 -12.9482 2.00000 69 -12.8738 2.00000 70 -12.8708 2.00000 71 -11.7689 2.00000 72 -11.7682 2.00000 73 -11.7681 2.00000 74 -11.7672 2.00000 75 -11.7430 2.00000 76 -11.7428 2.00000 77 -11.4503 2.00000 78 -11.4461 2.00000 79 -11.4199 2.00000 80 -11.4156 2.00000 81 -11.4155 2.00000 82 -11.4120 2.00000 83 -11.3969 2.00000 84 -11.3943 2.00000 85 -11.3695 2.00000 86 -11.3664 2.00000 87 -11.3408 2.00000 88 -11.3368 2.00000 89 -11.3142 2.00000 90 -11.3113 2.00000 91 -11.3105 2.00000 92 -11.3097 2.00000 93 -11.2995 2.00000 94 -11.2977 2.00000 95 -9.6250 2.00000 96 -9.4566 2.00000 97 -9.4194 2.00000 98 -9.2726 2.00000 99 -9.2529 2.00000 100 -9.0370 2.00000 101 -9.0260 2.00000 102 -8.8750 2.00000 103 -8.1573 2.00000 104 -8.0325 2.00000 105 -7.9523 2.00000 106 -7.8976 2.00000 107 -7.8963 2.00000 108 -7.8632 2.00000 109 -7.7917 2.00000 110 -7.7864 2.00000 111 -7.7592 2.00000 112 -7.6809 2.00000 113 -7.6804 2.00000 114 -7.6366 2.00000 115 -7.6339 2.00000 116 -7.6009 2.00000 117 -7.5716 2.00000 118 -7.5428 2.00000 119 -7.4981 2.00000 120 -7.4915 2.00000 121 -7.4424 2.00000 122 -7.3626 2.00000 123 -7.3517 2.00000 124 -7.2420 2.00000 125 -7.1618 2.00000 126 -7.1558 2.00000 127 -7.1245 2.00000 128 -7.0512 2.00000 129 -6.9469 2.00000 130 -6.9081 2.00000 131 -6.8095 2.00000 132 -6.8038 2.00000 133 -6.7660 2.00000 134 -6.7527 2.00000 135 -6.7024 2.00000 136 -6.6661 2.00000 137 -6.5617 2.00000 138 -6.5474 2.00000 139 -6.5444 2.00000 140 -6.4256 2.00000 141 -6.4091 2.00000 142 -6.4013 2.00000 143 -6.2765 2.00000 144 -6.2684 2.00000 145 -6.1182 2.00000 146 -6.1145 2.00000 147 -5.9268 2.00000 148 -5.8875 2.00000 149 -5.5379 2.00000 150 -5.5000 2.00000 151 -5.3672 2.00000 152 -5.3516 2.00000 153 -5.1368 2.00000 154 -5.0907 2.00000 155 -5.0747 2.00000 156 -5.0164 2.00000 157 -5.0123 2.00000 158 -4.8495 2.00000 159 -4.7486 2.00000 160 -4.7303 2.00000 161 -4.7224 2.00000 162 -4.6167 2.00000 163 -4.6089 2.00000 164 -4.5631 2.00000 165 -4.5141 2.00000 166 -4.4876 2.00000 167 -4.3305 2.00000 168 -4.3159 2.00000 169 -3.9741 2.00000 170 -3.8862 2.00000 171 -3.8523 2.00000 172 -3.8151 2.00000 173 -3.7832 2.00000 174 -3.7611 2.00000 175 -3.6798 2.00000 176 -3.6534 2.00000 177 -3.6437 2.00000 178 -3.6097 2.00000 179 -3.5690 2.00000 180 -3.5211 2.00000 181 -3.4327 2.00000 182 -3.4286 2.00000 183 -3.4233 2.00000 184 -3.4032 2.00000 185 -3.3696 2.00000 186 -3.3511 2.00000 187 -3.3204 2.00000 188 -3.2905 2.00000 189 -3.2902 2.00000 190 -3.2639 2.00000 191 -3.2068 2.00000 192 -3.1641 2.00000 193 -3.1432 2.00000 194 -3.1251 2.00000 195 -3.0878 2.00000 196 -3.0157 2.00000 197 -3.0061 2.00000 198 -2.9964 2.00000 199 -2.9769 2.00000 200 -2.9201 2.00000 201 -2.9082 2.00000 202 -2.8317 2.00000 203 -2.7799 2.00000 204 -2.7661 2.00000 205 -2.7612 2.00000 206 -2.7236 2.00000 207 -2.7098 2.00000 208 -2.6939 2.00000 209 -2.5780 2.00000 210 -2.5601 2.00000 211 -2.4704 2.00000 212 -2.4406 2.00000 213 -2.4378 2.00000 214 -2.4242 2.00000 215 -2.3558 2.00000 216 -2.3532 2.00000 217 -2.3419 2.00000 218 -2.2802 2.00000 219 -2.2652 2.00000 220 -2.1878 2.00000 221 -2.1169 2.00000 222 -2.1124 2.00000 223 -2.1031 2.00000 224 -1.9768 2.00000 225 -1.9742 2.00000 226 -1.9613 2.00000 227 -1.9479 2.00000 228 -1.9287 2.00000 229 -1.7219 2.00000 230 -1.7184 2.00000 231 -1.7163 2.00000 232 -1.6972 2.00000 233 -1.6637 2.00000 234 -1.6610 2.00000 235 -1.5912 2.00000 236 -1.5599 2.00000 237 -1.4666 2.00000 238 -1.4587 2.00000 239 -1.4548 2.00000 240 -1.3775 2.00000 241 -1.3463 2.00000 242 -1.3452 2.00000 243 -1.3339 2.00000 244 -1.3313 2.00000 245 -1.3052 2.00000 246 -1.2600 2.00000 247 -1.2519 2.00000 248 -1.2344 2.00000 249 -1.2322 2.00000 250 -1.2060 2.00000 251 -1.1692 2.00000 252 -1.1406 2.00000 253 -1.1401 2.00000 254 -1.1105 2.00000 255 -1.1091 2.00000 256 -1.0939 2.00000 257 -1.0753 2.00000 258 -1.0672 2.00000 259 -1.0582 2.00000 260 -1.0441 2.00000 261 -1.0248 2.00000 262 -1.0190 2.00000 263 -1.0129 2.00000 264 -1.0067 2.00000 265 -1.0060 2.00000 266 -0.9898 2.00000 267 -0.9363 2.00000 268 -0.9280 2.00000 269 -0.9037 2.00000 270 -0.8836 2.00000 271 -0.8436 2.00000 272 -0.8411 2.00000 273 -0.8390 2.00000 274 -0.8162 2.00000 275 -0.7408 2.00000 276 -0.7336 2.00000 277 -0.7289 2.00000 278 -0.7200 2.00000 279 -0.5317 2.00000 280 -0.5216 2.00000 281 4.4191 0.00000 282 5.5541 0.00000 283 5.7276 0.00000 284 6.0456 0.00000 285 6.1571 0.00000 286 6.3154 0.00000 287 6.3797 0.00000 288 6.4366 0.00000 289 6.5804 0.00000 290 6.6827 0.00000 291 6.7792 0.00000 292 6.8778 0.00000 293 6.9413 0.00000 294 6.9613 0.00000 295 7.1082 0.00000 296 7.1178 0.00000 297 7.1399 0.00000 298 7.2146 0.00000 299 7.3472 0.00000 300 7.4320 0.00000 301 7.4467 0.00000 302 7.4508 0.00000 303 7.5270 0.00000 304 7.5425 0.00000 305 7.5468 0.00000 306 7.5748 0.00000 307 7.5815 0.00000 308 7.6899 0.00000 309 7.7200 0.00000 310 7.7480 0.00000 311 7.7863 0.00000 312 7.7900 0.00000 313 7.8157 0.00000 314 7.9072 0.00000 315 7.9113 0.00000 316 7.9126 0.00000 317 7.9497 0.00000 318 7.9613 0.00000 319 7.9839 0.00000 320 8.0264 0.00000 321 8.0324 0.00000 322 8.0688 0.00000 323 8.1035 0.00000 324 8.1672 0.00000 325 8.2152 0.00000 326 8.2160 0.00000 327 8.2247 0.00000 328 8.2574 0.00000 329 8.3315 0.00000 330 8.3670 0.00000 331 8.4077 0.00000 332 8.4472 0.00000 333 8.4572 0.00000 334 8.4618 0.00000 335 8.4907 0.00000 336 8.5338 0.00000 337 8.5567 0.00000 338 8.5703 0.00000 339 8.6665 0.00000 340 8.6828 0.00000 341 8.6893 0.00000 342 8.7140 0.00000 343 8.7349 0.00000 344 8.7597 0.00000 345 8.7711 0.00000 346 8.8226 0.00000 347 8.8510 0.00000 348 8.8833 0.00000 349 8.9003 0.00000 350 8.9932 0.00000 351 8.9975 0.00000 352 8.9985 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2692 2.00000 2 -28.2692 2.00000 3 -27.9170 2.00000 4 -27.9170 2.00000 5 -27.8275 2.00000 6 -27.8275 2.00000 7 -27.8214 2.00000 8 -27.8214 2.00000 9 -23.5757 2.00000 10 -23.5685 2.00000 11 -23.5122 2.00000 12 -23.5078 2.00000 13 -23.2946 2.00000 14 -23.2881 2.00000 15 -23.2335 2.00000 16 -23.2299 2.00000 17 -20.1188 2.00000 18 -20.0961 2.00000 19 -20.0532 2.00000 20 -20.0354 2.00000 21 -19.9612 2.00000 22 -19.9393 2.00000 23 -19.9313 2.00000 24 -19.9288 2.00000 25 -19.8764 2.00000 26 -19.8583 2.00000 27 -19.8412 2.00000 28 -19.8401 2.00000 29 -19.7332 2.00000 30 -19.7322 2.00000 31 -19.7197 2.00000 32 -19.7083 2.00000 33 -19.7017 2.00000 34 -19.6859 2.00000 35 -19.6804 2.00000 36 -19.6752 2.00000 37 -19.4438 2.00000 38 -19.4161 2.00000 39 -19.3917 2.00000 40 -19.3905 2.00000 41 -19.3413 2.00000 42 -19.3301 2.00000 43 -19.3293 2.00000 44 -19.3281 2.00000 45 -19.3051 2.00000 46 -19.2967 2.00000 47 -19.2594 2.00000 48 -19.2379 2.00000 49 -19.2125 2.00000 50 -19.1847 2.00000 51 -19.1353 2.00000 52 -19.1291 2.00000 53 -19.1241 2.00000 54 -19.1041 2.00000 55 -19.0514 2.00000 56 -19.0512 2.00000 57 -19.0382 2.00000 58 -19.0229 2.00000 59 -18.9955 2.00000 60 -18.9716 2.00000 61 -18.9365 2.00000 62 -18.9095 2.00000 63 -13.5553 2.00000 64 -13.5552 2.00000 65 -13.0054 2.00000 66 -13.0049 2.00000 67 -12.9497 2.00000 68 -12.9494 2.00000 69 -12.8723 2.00000 70 -12.8719 2.00000 71 -11.7685 2.00000 72 -11.7685 2.00000 73 -11.7679 2.00000 74 -11.7676 2.00000 75 -11.7429 2.00000 76 -11.7428 2.00000 77 -11.4485 2.00000 78 -11.4483 2.00000 79 -11.4200 2.00000 80 -11.4199 2.00000 81 -11.4106 2.00000 82 -11.4106 2.00000 83 -11.3968 2.00000 84 -11.3965 2.00000 85 -11.3678 2.00000 86 -11.3678 2.00000 87 -11.3388 2.00000 88 -11.3387 2.00000 89 -11.3130 2.00000 90 -11.3126 2.00000 91 -11.3104 2.00000 92 -11.3102 2.00000 93 -11.2985 2.00000 94 -11.2985 2.00000 95 -9.6135 2.00000 96 -9.4878 2.00000 97 -9.4044 2.00000 98 -9.2882 2.00000 99 -9.2092 2.00000 100 -9.0884 2.00000 101 -8.9942 2.00000 102 -8.8807 2.00000 103 -8.1487 2.00000 104 -8.0337 2.00000 105 -7.9862 2.00000 106 -7.8964 2.00000 107 -7.8726 2.00000 108 -7.8586 2.00000 109 -7.7925 2.00000 110 -7.7908 2.00000 111 -7.7337 2.00000 112 -7.7315 2.00000 113 -7.6358 2.00000 114 -7.6342 2.00000 115 -7.6168 2.00000 116 -7.6065 2.00000 117 -7.5732 2.00000 118 -7.5682 2.00000 119 -7.4946 2.00000 120 -7.4864 2.00000 121 -7.4310 2.00000 122 -7.3788 2.00000 123 -7.3131 2.00000 124 -7.2547 2.00000 125 -7.1881 2.00000 126 -7.1518 2.00000 127 -7.1291 2.00000 128 -7.1251 2.00000 129 -6.8904 2.00000 130 -6.8795 2.00000 131 -6.8405 2.00000 132 -6.8046 2.00000 133 -6.7580 2.00000 134 -6.7130 2.00000 135 -6.7043 2.00000 136 -6.6629 2.00000 137 -6.5996 2.00000 138 -6.5637 2.00000 139 -6.5268 2.00000 140 -6.4231 2.00000 141 -6.4102 2.00000 142 -6.4041 2.00000 143 -6.2725 2.00000 144 -6.2703 2.00000 145 -6.1243 2.00000 146 -6.1063 2.00000 147 -5.9190 2.00000 148 -5.8959 2.00000 149 -5.5255 2.00000 150 -5.5081 2.00000 151 -5.3870 2.00000 152 -5.3481 2.00000 153 -5.1162 2.00000 154 -5.1002 2.00000 155 -5.0780 2.00000 156 -5.0300 2.00000 157 -4.9364 2.00000 158 -4.9074 2.00000 159 -4.7518 2.00000 160 -4.7473 2.00000 161 -4.6569 2.00000 162 -4.6345 2.00000 163 -4.6009 2.00000 164 -4.5819 2.00000 165 -4.5143 2.00000 166 -4.5044 2.00000 167 -4.3379 2.00000 168 -4.3126 2.00000 169 -3.9838 2.00000 170 -3.9000 2.00000 171 -3.8321 2.00000 172 -3.8125 2.00000 173 -3.7816 2.00000 174 -3.7523 2.00000 175 -3.6989 2.00000 176 -3.6912 2.00000 177 -3.6075 2.00000 178 -3.6017 2.00000 179 -3.5751 2.00000 180 -3.5442 2.00000 181 -3.4344 2.00000 182 -3.4269 2.00000 183 -3.4050 2.00000 184 -3.3921 2.00000 185 -3.3490 2.00000 186 -3.3470 2.00000 187 -3.3254 2.00000 188 -3.3172 2.00000 189 -3.2759 2.00000 190 -3.2644 2.00000 191 -3.2174 2.00000 192 -3.1438 2.00000 193 -3.1357 2.00000 194 -3.1095 2.00000 195 -3.0875 2.00000 196 -3.0558 2.00000 197 -3.0492 2.00000 198 -3.0003 2.00000 199 -2.9576 2.00000 200 -2.9000 2.00000 201 -2.8665 2.00000 202 -2.8574 2.00000 203 -2.7672 2.00000 204 -2.7659 2.00000 205 -2.7432 2.00000 206 -2.7288 2.00000 207 -2.7146 2.00000 208 -2.6994 2.00000 209 -2.5865 2.00000 210 -2.5540 2.00000 211 -2.4622 2.00000 212 -2.4593 2.00000 213 -2.4092 2.00000 214 -2.4087 2.00000 215 -2.3678 2.00000 216 -2.3522 2.00000 217 -2.3457 2.00000 218 -2.3201 2.00000 219 -2.2672 2.00000 220 -2.1620 2.00000 221 -2.1306 2.00000 222 -2.1032 2.00000 223 -2.0970 2.00000 224 -1.9835 2.00000 225 -1.9791 2.00000 226 -1.9592 2.00000 227 -1.9509 2.00000 228 -1.9370 2.00000 229 -1.7220 2.00000 230 -1.7188 2.00000 231 -1.7003 2.00000 232 -1.6883 2.00000 233 -1.6795 2.00000 234 -1.6334 2.00000 235 -1.5806 2.00000 236 -1.5797 2.00000 237 -1.4789 2.00000 238 -1.4787 2.00000 239 -1.4366 2.00000 240 -1.3714 2.00000 241 -1.3693 2.00000 242 -1.3459 2.00000 243 -1.3173 2.00000 244 -1.3140 2.00000 245 -1.3031 2.00000 246 -1.2720 2.00000 247 -1.2615 2.00000 248 -1.2497 2.00000 249 -1.2219 2.00000 250 -1.1897 2.00000 251 -1.1796 2.00000 252 -1.1477 2.00000 253 -1.1397 2.00000 254 -1.1373 2.00000 255 -1.1042 2.00000 256 -1.1011 2.00000 257 -1.0887 2.00000 258 -1.0554 2.00000 259 -1.0477 2.00000 260 -1.0331 2.00000 261 -1.0318 2.00000 262 -1.0109 2.00000 263 -1.0017 2.00000 264 -0.9989 2.00000 265 -0.9796 2.00000 266 -0.9630 2.00000 267 -0.9527 2.00000 268 -0.9388 2.00000 269 -0.9146 2.00000 270 -0.8978 2.00000 271 -0.8738 2.00000 272 -0.8418 2.00000 273 -0.8391 2.00000 274 -0.8116 2.00000 275 -0.7569 2.00000 276 -0.7345 2.00000 277 -0.7235 2.00000 278 -0.6846 2.00000 279 -0.5406 2.00000 280 -0.5297 2.00000 281 4.7707 0.00000 282 4.9283 0.00000 283 5.8430 0.00000 284 5.9147 0.00000 285 6.1944 0.00000 286 6.3769 0.00000 287 6.3976 0.00000 288 6.4873 0.00000 289 6.6428 0.00000 290 6.7499 0.00000 291 6.8819 0.00000 292 6.9614 0.00000 293 7.0133 0.00000 294 7.0293 0.00000 295 7.0408 0.00000 296 7.1665 0.00000 297 7.1801 0.00000 298 7.2899 0.00000 299 7.3110 0.00000 300 7.3126 0.00000 301 7.3878 0.00000 302 7.3933 0.00000 303 7.4910 0.00000 304 7.5414 0.00000 305 7.5668 0.00000 306 7.6117 0.00000 307 7.6438 0.00000 308 7.6468 0.00000 309 7.6689 0.00000 310 7.7231 0.00000 311 7.7425 0.00000 312 7.7682 0.00000 313 7.7993 0.00000 314 7.8198 0.00000 315 7.8545 0.00000 316 7.9045 0.00000 317 7.9225 0.00000 318 7.9645 0.00000 319 7.9958 0.00000 320 8.0262 0.00000 321 8.0443 0.00000 322 8.1075 0.00000 323 8.1145 0.00000 324 8.1620 0.00000 325 8.2260 0.00000 326 8.2308 0.00000 327 8.2529 0.00000 328 8.2625 0.00000 329 8.3278 0.00000 330 8.3358 0.00000 331 8.3393 0.00000 332 8.3892 0.00000 333 8.4338 0.00000 334 8.4712 0.00000 335 8.5299 0.00000 336 8.5528 0.00000 337 8.5594 0.00000 338 8.6061 0.00000 339 8.6323 0.00000 340 8.6871 0.00000 341 8.7051 0.00000 342 8.7121 0.00000 343 8.7311 0.00000 344 8.7553 0.00000 345 8.7684 0.00000 346 8.8142 0.00000 347 8.8828 0.00000 348 8.9134 0.00000 349 8.9194 0.00000 350 8.9535 0.00000 351 8.9722 0.00000 352 9.0089 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2692 2.00000 2 -28.2692 2.00000 3 -27.9170 2.00000 4 -27.9169 2.00000 5 -27.8275 2.00000 6 -27.8275 2.00000 7 -27.8214 2.00000 8 -27.8213 2.00000 9 -23.5750 2.00000 10 -23.5692 2.00000 11 -23.5130 2.00000 12 -23.5070 2.00000 13 -23.2950 2.00000 14 -23.2877 2.00000 15 -23.2331 2.00000 16 -23.2303 2.00000 17 -20.1191 2.00000 18 -20.0964 2.00000 19 -20.0528 2.00000 20 -20.0344 2.00000 21 -19.9589 2.00000 22 -19.9403 2.00000 23 -19.9317 2.00000 24 -19.9305 2.00000 25 -19.8775 2.00000 26 -19.8570 2.00000 27 -19.8432 2.00000 28 -19.8389 2.00000 29 -19.7334 2.00000 30 -19.7311 2.00000 31 -19.7223 2.00000 32 -19.7034 2.00000 33 -19.7022 2.00000 34 -19.6895 2.00000 35 -19.6808 2.00000 36 -19.6732 2.00000 37 -19.4426 2.00000 38 -19.4163 2.00000 39 -19.3920 2.00000 40 -19.3918 2.00000 41 -19.3456 2.00000 42 -19.3319 2.00000 43 -19.3263 2.00000 44 -19.3251 2.00000 45 -19.3055 2.00000 46 -19.2947 2.00000 47 -19.2657 2.00000 48 -19.2305 2.00000 49 -19.2080 2.00000 50 -19.1912 2.00000 51 -19.1364 2.00000 52 -19.1295 2.00000 53 -19.1231 2.00000 54 -19.1036 2.00000 55 -19.0514 2.00000 56 -19.0513 2.00000 57 -19.0389 2.00000 58 -19.0220 2.00000 59 -18.9956 2.00000 60 -18.9714 2.00000 61 -18.9364 2.00000 62 -18.9098 2.00000 63 -13.5559 2.00000 64 -13.5547 2.00000 65 -13.0076 2.00000 66 -13.0027 2.00000 67 -12.9504 2.00000 68 -12.9484 2.00000 69 -12.8741 2.00000 70 -12.8703 2.00000 71 -11.7686 2.00000 72 -11.7683 2.00000 73 -11.7679 2.00000 74 -11.7678 2.00000 75 -11.7430 2.00000 76 -11.7427 2.00000 77 -11.4501 2.00000 78 -11.4463 2.00000 79 -11.4196 2.00000 80 -11.4161 2.00000 81 -11.4161 2.00000 82 -11.4115 2.00000 83 -11.3977 2.00000 84 -11.3938 2.00000 85 -11.3692 2.00000 86 -11.3672 2.00000 87 -11.3410 2.00000 88 -11.3366 2.00000 89 -11.3145 2.00000 90 -11.3112 2.00000 91 -11.3108 2.00000 92 -11.3093 2.00000 93 -11.2995 2.00000 94 -11.2977 2.00000 95 -9.6253 2.00000 96 -9.4504 2.00000 97 -9.4105 2.00000 98 -9.2678 2.00000 99 -9.2488 2.00000 100 -9.0706 2.00000 101 -9.0567 2.00000 102 -8.8311 2.00000 103 -8.1507 2.00000 104 -8.0395 2.00000 105 -7.9678 2.00000 106 -7.9082 2.00000 107 -7.8896 2.00000 108 -7.8565 2.00000 109 -7.8041 2.00000 110 -7.7907 2.00000 111 -7.7542 2.00000 112 -7.6608 2.00000 113 -7.6555 2.00000 114 -7.6372 2.00000 115 -7.6314 2.00000 116 -7.6021 2.00000 117 -7.5620 2.00000 118 -7.5525 2.00000 119 -7.4950 2.00000 120 -7.4716 2.00000 121 -7.4276 2.00000 122 -7.4065 2.00000 123 -7.3585 2.00000 124 -7.2597 2.00000 125 -7.1567 2.00000 126 -7.1463 2.00000 127 -7.1311 2.00000 128 -7.0663 2.00000 129 -6.9820 2.00000 130 -6.9167 2.00000 131 -6.7756 2.00000 132 -6.7748 2.00000 133 -6.7665 2.00000 134 -6.7198 2.00000 135 -6.6843 2.00000 136 -6.6779 2.00000 137 -6.6082 2.00000 138 -6.5742 2.00000 139 -6.5289 2.00000 140 -6.4157 2.00000 141 -6.4106 2.00000 142 -6.3971 2.00000 143 -6.2809 2.00000 144 -6.2647 2.00000 145 -6.1336 2.00000 146 -6.0949 2.00000 147 -5.9112 2.00000 148 -5.9044 2.00000 149 -5.5570 2.00000 150 -5.4570 2.00000 151 -5.4089 2.00000 152 -5.3444 2.00000 153 -5.1330 2.00000 154 -5.1116 2.00000 155 -5.0373 2.00000 156 -5.0346 2.00000 157 -4.9641 2.00000 158 -4.8604 2.00000 159 -4.7928 2.00000 160 -4.7413 2.00000 161 -4.6723 2.00000 162 -4.6212 2.00000 163 -4.6053 2.00000 164 -4.5521 2.00000 165 -4.5261 2.00000 166 -4.5124 2.00000 167 -4.3423 2.00000 168 -4.3103 2.00000 169 -3.9992 2.00000 170 -3.8796 2.00000 171 -3.8528 2.00000 172 -3.8118 2.00000 173 -3.7751 2.00000 174 -3.7691 2.00000 175 -3.6803 2.00000 176 -3.6530 2.00000 177 -3.6407 2.00000 178 -3.5891 2.00000 179 -3.5685 2.00000 180 -3.5572 2.00000 181 -3.4624 2.00000 182 -3.4243 2.00000 183 -3.4070 2.00000 184 -3.3909 2.00000 185 -3.3585 2.00000 186 -3.3398 2.00000 187 -3.3232 2.00000 188 -3.3032 2.00000 189 -3.2724 2.00000 190 -3.2553 2.00000 191 -3.2183 2.00000 192 -3.1757 2.00000 193 -3.1431 2.00000 194 -3.1058 2.00000 195 -3.0733 2.00000 196 -3.0453 2.00000 197 -3.0259 2.00000 198 -2.9828 2.00000 199 -2.9704 2.00000 200 -2.8979 2.00000 201 -2.8783 2.00000 202 -2.8280 2.00000 203 -2.7739 2.00000 204 -2.7661 2.00000 205 -2.7654 2.00000 206 -2.7290 2.00000 207 -2.7206 2.00000 208 -2.6848 2.00000 209 -2.5977 2.00000 210 -2.5476 2.00000 211 -2.4875 2.00000 212 -2.4496 2.00000 213 -2.4021 2.00000 214 -2.3950 2.00000 215 -2.3841 2.00000 216 -2.3525 2.00000 217 -2.3491 2.00000 218 -2.2673 2.00000 219 -2.2564 2.00000 220 -2.2035 2.00000 221 -2.1117 2.00000 222 -2.1086 2.00000 223 -2.1049 2.00000 224 -1.9895 2.00000 225 -1.9877 2.00000 226 -1.9744 2.00000 227 -1.9536 2.00000 228 -1.9289 2.00000 229 -1.7195 2.00000 230 -1.7115 2.00000 231 -1.7002 2.00000 232 -1.6903 2.00000 233 -1.6828 2.00000 234 -1.6326 2.00000 235 -1.5828 2.00000 236 -1.5746 2.00000 237 -1.4702 2.00000 238 -1.4675 2.00000 239 -1.4587 2.00000 240 -1.3954 2.00000 241 -1.3754 2.00000 242 -1.3328 2.00000 243 -1.3293 2.00000 244 -1.3224 2.00000 245 -1.2924 2.00000 246 -1.2890 2.00000 247 -1.2416 2.00000 248 -1.2268 2.00000 249 -1.2228 2.00000 250 -1.1943 2.00000 251 -1.1781 2.00000 252 -1.1500 2.00000 253 -1.1489 2.00000 254 -1.1298 2.00000 255 -1.0987 2.00000 256 -1.0803 2.00000 257 -1.0778 2.00000 258 -1.0710 2.00000 259 -1.0575 2.00000 260 -1.0510 2.00000 261 -1.0392 2.00000 262 -1.0342 2.00000 263 -0.9938 2.00000 264 -0.9799 2.00000 265 -0.9745 2.00000 266 -0.9611 2.00000 267 -0.9584 2.00000 268 -0.9248 2.00000 269 -0.9004 2.00000 270 -0.8864 2.00000 271 -0.8846 2.00000 272 -0.8643 2.00000 273 -0.8386 2.00000 274 -0.8131 2.00000 275 -0.7528 2.00000 276 -0.7412 2.00000 277 -0.7214 2.00000 278 -0.6917 2.00000 279 -0.5375 2.00000 280 -0.5231 2.00000 281 4.9628 0.00000 282 5.1201 0.00000 283 5.2048 0.00000 284 5.7301 0.00000 285 6.3156 0.00000 286 6.3685 0.00000 287 6.5912 0.00000 288 6.6608 0.00000 289 6.7543 0.00000 290 6.8285 0.00000 291 6.8474 0.00000 292 6.8956 0.00000 293 7.0137 0.00000 294 7.1178 0.00000 295 7.1190 0.00000 296 7.1307 0.00000 297 7.1587 0.00000 298 7.2187 0.00000 299 7.2465 0.00000 300 7.2925 0.00000 301 7.3475 0.00000 302 7.4902 0.00000 303 7.5087 0.00000 304 7.5464 0.00000 305 7.5903 0.00000 306 7.6290 0.00000 307 7.6496 0.00000 308 7.6717 0.00000 309 7.6765 0.00000 310 7.6881 0.00000 311 7.7645 0.00000 312 7.7676 0.00000 313 7.7826 0.00000 314 7.8249 0.00000 315 7.8292 0.00000 316 7.8854 0.00000 317 7.9083 0.00000 318 7.9116 0.00000 319 7.9132 0.00000 320 8.0200 0.00000 321 8.0297 0.00000 322 8.0586 0.00000 323 8.1634 0.00000 324 8.2012 0.00000 325 8.2110 0.00000 326 8.2314 0.00000 327 8.2432 0.00000 328 8.2567 0.00000 329 8.3495 0.00000 330 8.3841 0.00000 331 8.4036 0.00000 332 8.4404 0.00000 333 8.4541 0.00000 334 8.4992 0.00000 335 8.5039 0.00000 336 8.5069 0.00000 337 8.5482 0.00000 338 8.5608 0.00000 339 8.6087 0.00000 340 8.6237 0.00000 341 8.6547 0.00000 342 8.6571 0.00000 343 8.6917 0.00000 344 8.7911 0.00000 345 8.7982 0.00000 346 8.7993 0.00000 347 8.8095 0.00000 348 8.8405 0.00000 349 8.8726 0.00000 350 8.9442 0.00000 351 8.9728 0.00000 352 8.9774 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2692 2.00000 2 -28.2692 2.00000 3 -27.9170 2.00000 4 -27.9169 2.00000 5 -27.8275 2.00000 6 -27.8275 2.00000 7 -27.8214 2.00000 8 -27.8213 2.00000 9 -23.5762 2.00000 10 -23.5675 2.00000 11 -23.5114 2.00000 12 -23.5084 2.00000 13 -23.2945 2.00000 14 -23.2889 2.00000 15 -23.2341 2.00000 16 -23.2296 2.00000 17 -20.1241 2.00000 18 -20.0929 2.00000 19 -20.0682 2.00000 20 -20.0190 2.00000 21 -19.9594 2.00000 22 -19.9462 2.00000 23 -19.9266 2.00000 24 -19.9261 2.00000 25 -19.8708 2.00000 26 -19.8640 2.00000 27 -19.8397 2.00000 28 -19.8381 2.00000 29 -19.7342 2.00000 30 -19.7304 2.00000 31 -19.7212 2.00000 32 -19.7211 2.00000 33 -19.7019 2.00000 34 -19.6844 2.00000 35 -19.6797 2.00000 36 -19.6677 2.00000 37 -19.4389 2.00000 38 -19.4181 2.00000 39 -19.3915 2.00000 40 -19.3876 2.00000 41 -19.3382 2.00000 42 -19.3340 2.00000 43 -19.3300 2.00000 44 -19.3275 2.00000 45 -19.3040 2.00000 46 -19.2948 2.00000 47 -19.2531 2.00000 48 -19.2397 2.00000 49 -19.2223 2.00000 50 -19.1816 2.00000 51 -19.1343 2.00000 52 -19.1323 2.00000 53 -19.1257 2.00000 54 -19.1041 2.00000 55 -19.0544 2.00000 56 -19.0524 2.00000 57 -19.0377 2.00000 58 -19.0234 2.00000 59 -18.9950 2.00000 60 -18.9712 2.00000 61 -18.9366 2.00000 62 -18.9096 2.00000 63 -13.5578 2.00000 64 -13.5573 2.00000 65 -13.0094 2.00000 66 -13.0040 2.00000 67 -12.9431 2.00000 68 -12.9420 2.00000 69 -12.8743 2.00000 70 -12.8697 2.00000 71 -11.7691 2.00000 72 -11.7691 2.00000 73 -11.7685 2.00000 74 -11.7675 2.00000 75 -11.7452 2.00000 76 -11.7447 2.00000 77 -11.4505 2.00000 78 -11.4464 2.00000 79 -11.4206 2.00000 80 -11.4161 2.00000 81 -11.4154 2.00000 82 -11.4119 2.00000 83 -11.3981 2.00000 84 -11.3949 2.00000 85 -11.3694 2.00000 86 -11.3664 2.00000 87 -11.3411 2.00000 88 -11.3368 2.00000 89 -11.3134 2.00000 90 -11.3116 2.00000 91 -11.3114 2.00000 92 -11.3096 2.00000 93 -11.2997 2.00000 94 -11.2974 2.00000 95 -9.5817 2.00000 96 -9.3961 2.00000 97 -9.3749 2.00000 98 -9.3092 2.00000 99 -9.2042 2.00000 100 -9.1096 2.00000 101 -9.0905 2.00000 102 -8.9314 2.00000 103 -8.1153 2.00000 104 -8.0928 2.00000 105 -8.0337 2.00000 106 -7.8953 2.00000 107 -7.8843 2.00000 108 -7.8643 2.00000 109 -7.7905 2.00000 110 -7.7611 2.00000 111 -7.7498 2.00000 112 -7.6905 2.00000 113 -7.6686 2.00000 114 -7.6522 2.00000 115 -7.6258 2.00000 116 -7.5922 2.00000 117 -7.5728 2.00000 118 -7.5379 2.00000 119 -7.4792 2.00000 120 -7.4738 2.00000 121 -7.4643 2.00000 122 -7.3478 2.00000 123 -7.3445 2.00000 124 -7.2581 2.00000 125 -7.2347 2.00000 126 -7.1436 2.00000 127 -7.0547 2.00000 128 -7.0394 2.00000 129 -6.8978 2.00000 130 -6.8930 2.00000 131 -6.8484 2.00000 132 -6.8033 2.00000 133 -6.7334 2.00000 134 -6.7299 2.00000 135 -6.7031 2.00000 136 -6.6759 2.00000 137 -6.5602 2.00000 138 -6.5299 2.00000 139 -6.5050 2.00000 140 -6.4630 2.00000 141 -6.4474 2.00000 142 -6.3373 2.00000 143 -6.3333 2.00000 144 -6.3012 2.00000 145 -6.1198 2.00000 146 -6.1087 2.00000 147 -5.9223 2.00000 148 -5.8846 2.00000 149 -5.5445 2.00000 150 -5.4758 2.00000 151 -5.3528 2.00000 152 -5.3297 2.00000 153 -5.1652 2.00000 154 -5.0978 2.00000 155 -5.0526 2.00000 156 -5.0310 2.00000 157 -4.9926 2.00000 158 -4.8455 2.00000 159 -4.7510 2.00000 160 -4.7155 2.00000 161 -4.7055 2.00000 162 -4.6640 2.00000 163 -4.6379 2.00000 164 -4.5451 2.00000 165 -4.4903 2.00000 166 -4.4549 2.00000 167 -4.4209 2.00000 168 -4.3934 2.00000 169 -3.9592 2.00000 170 -3.9426 2.00000 171 -3.8901 2.00000 172 -3.7871 2.00000 173 -3.7590 2.00000 174 -3.7369 2.00000 175 -3.6473 2.00000 176 -3.6398 2.00000 177 -3.5594 2.00000 178 -3.4970 2.00000 179 -3.4912 2.00000 180 -3.4811 2.00000 181 -3.4807 2.00000 182 -3.4042 2.00000 183 -3.3803 2.00000 184 -3.3747 2.00000 185 -3.3512 2.00000 186 -3.3390 2.00000 187 -3.3024 2.00000 188 -3.2914 2.00000 189 -3.2905 2.00000 190 -3.2428 2.00000 191 -3.2329 2.00000 192 -3.2149 2.00000 193 -3.1814 2.00000 194 -3.1269 2.00000 195 -3.1122 2.00000 196 -3.0718 2.00000 197 -3.0498 2.00000 198 -3.0388 2.00000 199 -2.9795 2.00000 200 -2.9505 2.00000 201 -2.9058 2.00000 202 -2.8308 2.00000 203 -2.8234 2.00000 204 -2.8115 2.00000 205 -2.7955 2.00000 206 -2.7877 2.00000 207 -2.7171 2.00000 208 -2.7048 2.00000 209 -2.5737 2.00000 210 -2.5588 2.00000 211 -2.4725 2.00000 212 -2.4304 2.00000 213 -2.4234 2.00000 214 -2.4018 2.00000 215 -2.3734 2.00000 216 -2.3603 2.00000 217 -2.3245 2.00000 218 -2.1987 2.00000 219 -2.1922 2.00000 220 -2.1710 2.00000 221 -2.1292 2.00000 222 -2.1092 2.00000 223 -2.0669 2.00000 224 -1.9866 2.00000 225 -1.9645 2.00000 226 -1.9629 2.00000 227 -1.9616 2.00000 228 -1.9548 2.00000 229 -1.7034 2.00000 230 -1.6917 2.00000 231 -1.6892 2.00000 232 -1.6886 2.00000 233 -1.6766 2.00000 234 -1.6546 2.00000 235 -1.6019 2.00000 236 -1.5904 2.00000 237 -1.4994 2.00000 238 -1.4589 2.00000 239 -1.4533 2.00000 240 -1.3739 2.00000 241 -1.3570 2.00000 242 -1.3406 2.00000 243 -1.3291 2.00000 244 -1.3128 2.00000 245 -1.3068 2.00000 246 -1.2744 2.00000 247 -1.2395 2.00000 248 -1.2323 2.00000 249 -1.2278 2.00000 250 -1.1838 2.00000 251 -1.1704 2.00000 252 -1.1408 2.00000 253 -1.1386 2.00000 254 -1.1193 2.00000 255 -1.1091 2.00000 256 -1.0961 2.00000 257 -1.0856 2.00000 258 -1.0828 2.00000 259 -1.0761 2.00000 260 -1.0440 2.00000 261 -1.0367 2.00000 262 -1.0259 2.00000 263 -1.0114 2.00000 264 -1.0050 2.00000 265 -0.9933 2.00000 266 -0.9893 2.00000 267 -0.9457 2.00000 268 -0.9327 2.00000 269 -0.9298 2.00000 270 -0.8955 2.00000 271 -0.8874 2.00000 272 -0.8444 2.00000 273 -0.8389 2.00000 274 -0.8311 2.00000 275 -0.7659 2.00000 276 -0.7328 2.00000 277 -0.7279 2.00000 278 -0.7212 2.00000 279 -0.5355 2.00000 280 -0.5142 2.00000 281 4.9803 0.00000 282 5.2029 0.00000 283 5.9479 0.00000 284 5.9854 0.00000 285 6.0615 0.00000 286 6.1924 0.00000 287 6.3286 0.00000 288 6.5282 0.00000 289 6.5295 0.00000 290 6.5902 0.00000 291 6.7973 0.00000 292 6.8052 0.00000 293 6.8401 0.00000 294 6.9374 0.00000 295 7.0568 0.00000 296 7.0901 0.00000 297 7.1369 0.00000 298 7.1583 0.00000 299 7.1804 0.00000 300 7.3295 0.00000 301 7.3725 0.00000 302 7.4170 0.00000 303 7.4752 0.00000 304 7.5320 0.00000 305 7.5752 0.00000 306 7.5835 0.00000 307 7.6343 0.00000 308 7.6592 0.00000 309 7.7274 0.00000 310 7.7975 0.00000 311 7.8158 0.00000 312 7.8161 0.00000 313 7.8349 0.00000 314 7.8547 0.00000 315 7.8696 0.00000 316 7.9167 0.00000 317 7.9910 0.00000 318 8.0264 0.00000 319 8.0375 0.00000 320 8.0733 0.00000 321 8.1177 0.00000 322 8.1416 0.00000 323 8.1676 0.00000 324 8.1789 0.00000 325 8.2660 0.00000 326 8.2663 0.00000 327 8.2934 0.00000 328 8.3465 0.00000 329 8.3485 0.00000 330 8.3573 0.00000 331 8.3697 0.00000 332 8.4777 0.00000 333 8.5154 0.00000 334 8.5257 0.00000 335 8.5364 0.00000 336 8.5765 0.00000 337 8.5854 0.00000 338 8.6383 0.00000 339 8.6428 0.00000 340 8.6668 0.00000 341 8.6748 0.00000 342 8.7181 0.00000 343 8.7222 0.00000 344 8.7395 0.00000 345 8.8326 0.00000 346 8.8497 0.00000 347 8.8549 0.00000 348 8.8698 0.00000 349 8.9130 0.00000 350 8.9233 0.00000 351 8.9777 0.00000 352 8.9992 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2692 2.00000 2 -28.2692 2.00000 3 -27.9170 2.00000 4 -27.9170 2.00000 5 -27.8275 2.00000 6 -27.8275 2.00000 7 -27.8214 2.00000 8 -27.8214 2.00000 9 -23.5755 2.00000 10 -23.5682 2.00000 11 -23.5121 2.00000 12 -23.5076 2.00000 13 -23.2949 2.00000 14 -23.2884 2.00000 15 -23.2336 2.00000 16 -23.2300 2.00000 17 -20.1238 2.00000 18 -20.0928 2.00000 19 -20.0686 2.00000 20 -20.0192 2.00000 21 -19.9570 2.00000 22 -19.9448 2.00000 23 -19.9286 2.00000 24 -19.9282 2.00000 25 -19.8676 2.00000 26 -19.8642 2.00000 27 -19.8404 2.00000 28 -19.8403 2.00000 29 -19.7328 2.00000 30 -19.7326 2.00000 31 -19.7238 2.00000 32 -19.7181 2.00000 33 -19.7002 2.00000 34 -19.6849 2.00000 35 -19.6821 2.00000 36 -19.6657 2.00000 37 -19.4374 2.00000 38 -19.4182 2.00000 39 -19.3916 2.00000 40 -19.3898 2.00000 41 -19.3417 2.00000 42 -19.3303 2.00000 43 -19.3291 2.00000 44 -19.3288 2.00000 45 -19.3039 2.00000 46 -19.2937 2.00000 47 -19.2593 2.00000 48 -19.2352 2.00000 49 -19.2151 2.00000 50 -19.1874 2.00000 51 -19.1348 2.00000 52 -19.1317 2.00000 53 -19.1262 2.00000 54 -19.1035 2.00000 55 -19.0536 2.00000 56 -19.0535 2.00000 57 -19.0382 2.00000 58 -19.0226 2.00000 59 -18.9949 2.00000 60 -18.9710 2.00000 61 -18.9366 2.00000 62 -18.9099 2.00000 63 -13.5577 2.00000 64 -13.5575 2.00000 65 -13.0070 2.00000 66 -13.0066 2.00000 67 -12.9427 2.00000 68 -12.9424 2.00000 69 -12.8719 2.00000 70 -12.8718 2.00000 71 -11.7692 2.00000 72 -11.7691 2.00000 73 -11.7682 2.00000 74 -11.7679 2.00000 75 -11.7450 2.00000 76 -11.7449 2.00000 77 -11.4488 2.00000 78 -11.4487 2.00000 79 -11.4204 2.00000 80 -11.4202 2.00000 81 -11.4108 2.00000 82 -11.4107 2.00000 83 -11.3978 2.00000 84 -11.3975 2.00000 85 -11.3678 2.00000 86 -11.3677 2.00000 87 -11.3389 2.00000 88 -11.3388 2.00000 89 -11.3125 2.00000 90 -11.3122 2.00000 91 -11.3109 2.00000 92 -11.3107 2.00000 93 -11.2985 2.00000 94 -11.2984 2.00000 95 -9.5817 2.00000 96 -9.3955 2.00000 97 -9.3740 2.00000 98 -9.3023 2.00000 99 -9.2060 2.00000 100 -9.1179 2.00000 101 -9.0931 2.00000 102 -8.9266 2.00000 103 -8.1154 2.00000 104 -8.0910 2.00000 105 -8.0356 2.00000 106 -7.9005 2.00000 107 -7.8895 2.00000 108 -7.8401 2.00000 109 -7.7938 2.00000 110 -7.7596 2.00000 111 -7.7481 2.00000 112 -7.7429 2.00000 113 -7.6787 2.00000 114 -7.6167 2.00000 115 -7.6011 2.00000 116 -7.5831 2.00000 117 -7.5644 2.00000 118 -7.5627 2.00000 119 -7.4827 2.00000 120 -7.4663 2.00000 121 -7.4532 2.00000 122 -7.3598 2.00000 123 -7.3466 2.00000 124 -7.2581 2.00000 125 -7.2453 2.00000 126 -7.1356 2.00000 127 -7.0557 2.00000 128 -7.0378 2.00000 129 -6.9112 2.00000 130 -6.8806 2.00000 131 -6.8466 2.00000 132 -6.8151 2.00000 133 -6.7370 2.00000 134 -6.7115 2.00000 135 -6.7069 2.00000 136 -6.7012 2.00000 137 -6.5471 2.00000 138 -6.5102 2.00000 139 -6.4925 2.00000 140 -6.4849 2.00000 141 -6.4433 2.00000 142 -6.3376 2.00000 143 -6.3222 2.00000 144 -6.3190 2.00000 145 -6.1200 2.00000 146 -6.1072 2.00000 147 -5.9127 2.00000 148 -5.8950 2.00000 149 -5.5210 2.00000 150 -5.4859 2.00000 151 -5.3545 2.00000 152 -5.3504 2.00000 153 -5.1305 2.00000 154 -5.1253 2.00000 155 -5.0710 2.00000 156 -5.0320 2.00000 157 -4.9220 2.00000 158 -4.9078 2.00000 159 -4.7232 2.00000 160 -4.7105 2.00000 161 -4.7014 2.00000 162 -4.6790 2.00000 163 -4.6027 2.00000 164 -4.5950 2.00000 165 -4.4898 2.00000 166 -4.4600 2.00000 167 -4.4260 2.00000 168 -4.3891 2.00000 169 -3.9629 2.00000 170 -3.9511 2.00000 171 -3.8777 2.00000 172 -3.7673 2.00000 173 -3.7611 2.00000 174 -3.7459 2.00000 175 -3.6541 2.00000 176 -3.6302 2.00000 177 -3.5484 2.00000 178 -3.5086 2.00000 179 -3.4972 2.00000 180 -3.4910 2.00000 181 -3.4859 2.00000 182 -3.3922 2.00000 183 -3.3816 2.00000 184 -3.3795 2.00000 185 -3.3560 2.00000 186 -3.3234 2.00000 187 -3.3218 2.00000 188 -3.2893 2.00000 189 -3.2656 2.00000 190 -3.2428 2.00000 191 -3.2309 2.00000 192 -3.2063 2.00000 193 -3.1925 2.00000 194 -3.1045 2.00000 195 -3.1025 2.00000 196 -3.0929 2.00000 197 -3.0372 2.00000 198 -3.0261 2.00000 199 -2.9631 2.00000 200 -2.9542 2.00000 201 -2.9026 2.00000 202 -2.8937 2.00000 203 -2.8331 2.00000 204 -2.8114 2.00000 205 -2.7912 2.00000 206 -2.7673 2.00000 207 -2.7225 2.00000 208 -2.7135 2.00000 209 -2.5683 2.00000 210 -2.5387 2.00000 211 -2.4676 2.00000 212 -2.4400 2.00000 213 -2.4135 2.00000 214 -2.4036 2.00000 215 -2.3781 2.00000 216 -2.3503 2.00000 217 -2.3326 2.00000 218 -2.2224 2.00000 219 -2.2030 2.00000 220 -2.1473 2.00000 221 -2.1215 2.00000 222 -2.1118 2.00000 223 -2.0734 2.00000 224 -1.9836 2.00000 225 -1.9792 2.00000 226 -1.9739 2.00000 227 -1.9669 2.00000 228 -1.9459 2.00000 229 -1.7100 2.00000 230 -1.6898 2.00000 231 -1.6834 2.00000 232 -1.6811 2.00000 233 -1.6711 2.00000 234 -1.6507 2.00000 235 -1.6079 2.00000 236 -1.5780 2.00000 237 -1.5087 2.00000 238 -1.4570 2.00000 239 -1.4546 2.00000 240 -1.3763 2.00000 241 -1.3587 2.00000 242 -1.3394 2.00000 243 -1.3257 2.00000 244 -1.3143 2.00000 245 -1.3013 2.00000 246 -1.2761 2.00000 247 -1.2691 2.00000 248 -1.2296 2.00000 249 -1.2029 2.00000 250 -1.1817 2.00000 251 -1.1716 2.00000 252 -1.1615 2.00000 253 -1.1492 2.00000 254 -1.1381 2.00000 255 -1.1284 2.00000 256 -1.0898 2.00000 257 -1.0820 2.00000 258 -1.0569 2.00000 259 -1.0448 2.00000 260 -1.0418 2.00000 261 -1.0173 2.00000 262 -1.0055 2.00000 263 -0.9982 2.00000 264 -0.9969 2.00000 265 -0.9936 2.00000 266 -0.9809 2.00000 267 -0.9790 2.00000 268 -0.9550 2.00000 269 -0.9158 2.00000 270 -0.9035 2.00000 271 -0.8803 2.00000 272 -0.8741 2.00000 273 -0.8334 2.00000 274 -0.8333 2.00000 275 -0.7951 2.00000 276 -0.7399 2.00000 277 -0.7258 2.00000 278 -0.6798 2.00000 279 -0.5372 2.00000 280 -0.5281 2.00000 281 5.1551 0.00000 282 5.4585 0.00000 283 5.5162 0.00000 284 5.6034 0.00000 285 6.1218 0.00000 286 6.1812 0.00000 287 6.3656 0.00000 288 6.5068 0.00000 289 6.5263 0.00000 290 6.6486 0.00000 291 6.8358 0.00000 292 6.8483 0.00000 293 6.9588 0.00000 294 7.0846 0.00000 295 7.0997 0.00000 296 7.1184 0.00000 297 7.1534 0.00000 298 7.2429 0.00000 299 7.2727 0.00000 300 7.2874 0.00000 301 7.3858 0.00000 302 7.4065 0.00000 303 7.4202 0.00000 304 7.5673 0.00000 305 7.5683 0.00000 306 7.5981 0.00000 307 7.6518 0.00000 308 7.6616 0.00000 309 7.6760 0.00000 310 7.7109 0.00000 311 7.7734 0.00000 312 7.8218 0.00000 313 7.8236 0.00000 314 7.8565 0.00000 315 7.8994 0.00000 316 7.9389 0.00000 317 7.9531 0.00000 318 7.9641 0.00000 319 8.0280 0.00000 320 8.0509 0.00000 321 8.0887 0.00000 322 8.1526 0.00000 323 8.1936 0.00000 324 8.1950 0.00000 325 8.2233 0.00000 326 8.2470 0.00000 327 8.2746 0.00000 328 8.2902 0.00000 329 8.3444 0.00000 330 8.3653 0.00000 331 8.3977 0.00000 332 8.3981 0.00000 333 8.4111 0.00000 334 8.4971 0.00000 335 8.5213 0.00000 336 8.5603 0.00000 337 8.5875 0.00000 338 8.6015 0.00000 339 8.6170 0.00000 340 8.6796 0.00000 341 8.7071 0.00000 342 8.7454 0.00000 343 8.7836 0.00000 344 8.8316 0.00000 345 8.8354 0.00000 346 8.8633 0.00000 347 8.8855 0.00000 348 8.9118 0.00000 349 8.9272 0.00000 350 8.9605 0.00000 351 8.9844 0.00000 352 9.0228 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2692 2.00000 2 -28.2692 2.00000 3 -27.9170 2.00000 4 -27.9169 2.00000 5 -27.8275 2.00000 6 -27.8275 2.00000 7 -27.8214 2.00000 8 -27.8213 2.00000 9 -23.5747 2.00000 10 -23.5689 2.00000 11 -23.5129 2.00000 12 -23.5069 2.00000 13 -23.2953 2.00000 14 -23.2880 2.00000 15 -23.2332 2.00000 16 -23.2305 2.00000 17 -20.1240 2.00000 18 -20.0930 2.00000 19 -20.0683 2.00000 20 -20.0181 2.00000 21 -19.9547 2.00000 22 -19.9458 2.00000 23 -19.9335 2.00000 24 -19.9267 2.00000 25 -19.8645 2.00000 26 -19.8640 2.00000 27 -19.8418 2.00000 28 -19.8409 2.00000 29 -19.7338 2.00000 30 -19.7319 2.00000 31 -19.7258 2.00000 32 -19.7154 2.00000 33 -19.6992 2.00000 34 -19.6877 2.00000 35 -19.6825 2.00000 36 -19.6638 2.00000 37 -19.4359 2.00000 38 -19.4183 2.00000 39 -19.3916 2.00000 40 -19.3916 2.00000 41 -19.3459 2.00000 42 -19.3320 2.00000 43 -19.3271 2.00000 44 -19.3252 2.00000 45 -19.3039 2.00000 46 -19.2927 2.00000 47 -19.2651 2.00000 48 -19.2275 2.00000 49 -19.2121 2.00000 50 -19.1912 2.00000 51 -19.1356 2.00000 52 -19.1321 2.00000 53 -19.1269 2.00000 54 -19.1028 2.00000 55 -19.0548 2.00000 56 -19.0525 2.00000 57 -19.0389 2.00000 58 -19.0218 2.00000 59 -18.9949 2.00000 60 -18.9709 2.00000 61 -18.9365 2.00000 62 -18.9102 2.00000 63 -13.5580 2.00000 64 -13.5571 2.00000 65 -13.0091 2.00000 66 -13.0044 2.00000 67 -12.9435 2.00000 68 -12.9414 2.00000 69 -12.8743 2.00000 70 -12.8694 2.00000 71 -11.7696 2.00000 72 -11.7690 2.00000 73 -11.7688 2.00000 74 -11.7669 2.00000 75 -11.7451 2.00000 76 -11.7448 2.00000 77 -11.4504 2.00000 78 -11.4466 2.00000 79 -11.4203 2.00000 80 -11.4167 2.00000 81 -11.4159 2.00000 82 -11.4115 2.00000 83 -11.3989 2.00000 84 -11.3943 2.00000 85 -11.3691 2.00000 86 -11.3671 2.00000 87 -11.3414 2.00000 88 -11.3364 2.00000 89 -11.3136 2.00000 90 -11.3122 2.00000 91 -11.3110 2.00000 92 -11.3093 2.00000 93 -11.2997 2.00000 94 -11.2973 2.00000 95 -9.5813 2.00000 96 -9.3948 2.00000 97 -9.3732 2.00000 98 -9.2946 2.00000 99 -9.2101 2.00000 100 -9.1212 2.00000 101 -9.0995 2.00000 102 -8.9219 2.00000 103 -8.1166 2.00000 104 -8.0898 2.00000 105 -8.0369 2.00000 106 -7.9092 2.00000 107 -7.8752 2.00000 108 -7.8421 2.00000 109 -7.7943 2.00000 110 -7.7933 2.00000 111 -7.7451 2.00000 112 -7.6885 2.00000 113 -7.6839 2.00000 114 -7.6480 2.00000 115 -7.6165 2.00000 116 -7.5788 2.00000 117 -7.5619 2.00000 118 -7.5220 2.00000 119 -7.4826 2.00000 120 -7.4707 2.00000 121 -7.4535 2.00000 122 -7.3831 2.00000 123 -7.3419 2.00000 124 -7.2755 2.00000 125 -7.2313 2.00000 126 -7.1271 2.00000 127 -7.0543 2.00000 128 -7.0239 2.00000 129 -6.9132 2.00000 130 -6.9066 2.00000 131 -6.8408 2.00000 132 -6.7796 2.00000 133 -6.7732 2.00000 134 -6.7632 2.00000 135 -6.6954 2.00000 136 -6.6701 2.00000 137 -6.5259 2.00000 138 -6.5075 2.00000 139 -6.4926 2.00000 140 -6.4908 2.00000 141 -6.4429 2.00000 142 -6.3443 2.00000 143 -6.3363 2.00000 144 -6.3015 2.00000 145 -6.1330 2.00000 146 -6.0908 2.00000 147 -5.9072 2.00000 148 -5.9060 2.00000 149 -5.5377 2.00000 150 -5.4284 2.00000 151 -5.3907 2.00000 152 -5.3474 2.00000 153 -5.1482 2.00000 154 -5.1140 2.00000 155 -5.0753 2.00000 156 -5.0243 2.00000 157 -4.9824 2.00000 158 -4.8408 2.00000 159 -4.7216 2.00000 160 -4.7051 2.00000 161 -4.6997 2.00000 162 -4.6876 2.00000 163 -4.6401 2.00000 164 -4.5762 2.00000 165 -4.4832 2.00000 166 -4.4672 2.00000 167 -4.4243 2.00000 168 -4.3937 2.00000 169 -3.9630 2.00000 170 -3.9434 2.00000 171 -3.8938 2.00000 172 -3.7811 2.00000 173 -3.7608 2.00000 174 -3.7183 2.00000 175 -3.6412 2.00000 176 -3.6157 2.00000 177 -3.5329 2.00000 178 -3.5280 2.00000 179 -3.5156 2.00000 180 -3.5013 2.00000 181 -3.4633 2.00000 182 -3.4258 2.00000 183 -3.3951 2.00000 184 -3.3584 2.00000 185 -3.3193 2.00000 186 -3.3188 2.00000 187 -3.3182 2.00000 188 -3.2831 2.00000 189 -3.2693 2.00000 190 -3.2437 2.00000 191 -3.2407 2.00000 192 -3.2025 2.00000 193 -3.1954 2.00000 194 -3.1241 2.00000 195 -3.1210 2.00000 196 -3.1024 2.00000 197 -3.0351 2.00000 198 -3.0023 2.00000 199 -2.9772 2.00000 200 -2.9406 2.00000 201 -2.8908 2.00000 202 -2.8875 2.00000 203 -2.8432 2.00000 204 -2.8164 2.00000 205 -2.7932 2.00000 206 -2.7475 2.00000 207 -2.7186 2.00000 208 -2.7076 2.00000 209 -2.6039 2.00000 210 -2.5210 2.00000 211 -2.4604 2.00000 212 -2.4489 2.00000 213 -2.4181 2.00000 214 -2.3865 2.00000 215 -2.3781 2.00000 216 -2.3571 2.00000 217 -2.3345 2.00000 218 -2.2113 2.00000 219 -2.1945 2.00000 220 -2.1591 2.00000 221 -2.1296 2.00000 222 -2.1226 2.00000 223 -2.0758 2.00000 224 -2.0052 2.00000 225 -1.9724 2.00000 226 -1.9646 2.00000 227 -1.9636 2.00000 228 -1.9587 2.00000 229 -1.7064 2.00000 230 -1.6950 2.00000 231 -1.6809 2.00000 232 -1.6768 2.00000 233 -1.6595 2.00000 234 -1.6519 2.00000 235 -1.6003 2.00000 236 -1.5776 2.00000 237 -1.4967 2.00000 238 -1.4618 2.00000 239 -1.4516 2.00000 240 -1.4078 2.00000 241 -1.3584 2.00000 242 -1.3439 2.00000 243 -1.3381 2.00000 244 -1.3330 2.00000 245 -1.3095 2.00000 246 -1.2964 2.00000 247 -1.2388 2.00000 248 -1.2336 2.00000 249 -1.1860 2.00000 250 -1.1787 2.00000 251 -1.1724 2.00000 252 -1.1584 2.00000 253 -1.1295 2.00000 254 -1.1086 2.00000 255 -1.0994 2.00000 256 -1.0861 2.00000 257 -1.0781 2.00000 258 -1.0777 2.00000 259 -1.0693 2.00000 260 -1.0517 2.00000 261 -1.0288 2.00000 262 -1.0243 2.00000 263 -1.0075 2.00000 264 -0.9952 2.00000 265 -0.9894 2.00000 266 -0.9720 2.00000 267 -0.9540 2.00000 268 -0.9350 2.00000 269 -0.9176 2.00000 270 -0.9053 2.00000 271 -0.8867 2.00000 272 -0.8782 2.00000 273 -0.8343 2.00000 274 -0.8319 2.00000 275 -0.8094 2.00000 276 -0.7495 2.00000 277 -0.7192 2.00000 278 -0.6860 2.00000 279 -0.5277 2.00000 280 -0.5276 2.00000 281 5.2458 0.00000 282 5.4667 0.00000 283 5.6774 0.00000 284 5.7139 0.00000 285 5.7988 0.00000 286 5.9276 0.00000 287 6.1133 0.00000 288 6.4298 0.00000 289 6.7390 0.00000 290 6.7618 0.00000 291 6.8895 0.00000 292 6.9993 0.00000 293 7.0206 0.00000 294 7.0909 0.00000 295 7.1028 0.00000 296 7.1379 0.00000 297 7.1779 0.00000 298 7.2113 0.00000 299 7.2547 0.00000 300 7.3422 0.00000 301 7.3868 0.00000 302 7.4860 0.00000 303 7.5263 0.00000 304 7.5287 0.00000 305 7.5485 0.00000 306 7.6190 0.00000 307 7.6530 0.00000 308 7.6710 0.00000 309 7.6817 0.00000 310 7.7610 0.00000 311 7.7795 0.00000 312 7.7943 0.00000 313 7.7999 0.00000 314 7.8654 0.00000 315 7.8881 0.00000 316 7.9193 0.00000 317 7.9554 0.00000 318 7.9758 0.00000 319 8.0099 0.00000 320 8.0307 0.00000 321 8.0519 0.00000 322 8.0944 0.00000 323 8.1208 0.00000 324 8.1698 0.00000 325 8.1917 0.00000 326 8.2079 0.00000 327 8.2358 0.00000 328 8.2919 0.00000 329 8.3398 0.00000 330 8.3738 0.00000 331 8.3887 0.00000 332 8.4260 0.00000 333 8.4652 0.00000 334 8.5091 0.00000 335 8.5236 0.00000 336 8.5534 0.00000 337 8.5962 0.00000 338 8.6044 0.00000 339 8.6275 0.00000 340 8.6311 0.00000 341 8.6838 0.00000 342 8.6993 0.00000 343 8.7195 0.00000 344 8.8089 0.00000 345 8.8140 0.00000 346 8.9169 0.00000 347 8.9228 0.00000 348 8.9422 0.00000 349 8.9829 0.00000 350 8.9889 0.00000 351 9.0224 0.00000 352 9.0334 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.086 -0.000 -0.001 -0.001 -0.000 -0.000 -0.001 0.086 -2.118 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.553 -0.000 -0.000 -0.001 -0.001 -0.000 -16.803 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.802 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.021 0.000 0.012 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.065 0.006 0.000 -0.058 0.005 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.183 0.000 0.000 -1.183 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.011 0.065 0.000 3.040 -0.043 0.000 -1.068 0.043 0.000 0.000 0.028 -0.013 -0.004 -0.021 0.006 0.000 -0.043 3.218 0.000 0.043 -1.225 0.000 0.000 -0.016 -0.010 -0.010 0.000 0.000 -1.183 0.000 0.000 1.195 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.012 -0.058 0.000 -1.068 0.043 0.000 1.107 -0.043 0.000 0.000 -0.023 0.013 0.004 0.021 0.005 0.000 0.043 -1.225 0.000 -0.043 1.243 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.016 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.004 -0.010 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2905730 Edisp (eV): -12.29054 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.05614 1126.05614 1126.05614 Ewald -5138.56689 -8217.91177 -7116.38198 0.00001 -0.00013 388.16277 Hartree 6063.71190 3992.74815 4421.73085 0.00001 0.00000 273.87631 E(xc) -2508.50923 -2513.32078 -2509.48033 0.00003 0.00000 1.12509 Local -9178.64555 -4251.75559 -5557.77682 0.00024 0.00002 -645.33868 n-local -683.65926 -693.21282 -682.80937 0.00285 -0.00305 -2.48797 augment 156.83166 170.75313 155.48906 -0.00069 0.00004 -0.41618 Kinetic 10177.00149 10400.56647 10177.70477 0.06527 -0.00067 -16.26898 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99938 -15.00589 -13.70740 0.00000 -0.00000 0.45304 ------------------------------------------------------------------------------------- Total 0.22086 -1.08296 0.82491 0.00000 0.00000 -0.89461 in kB 0.23076 -1.13151 0.86189 0.00000 0.00000 -0.93471 external pressure = -0.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1533.43 direct lattice vectors reciprocal lattice vectors 19.922785359 0.000000000 -0.234297276 0.050251223 -0.062284119 0.004884120 9.961392680 8.027728562 -0.117148638 0.000000000 0.124568238 0.000000000 -0.932950737 0.000000000 9.598846896 0.001226577 0.000000000 0.104298396 length of vectors 19.924163011 12.794041339 9.644078950 0.080177001 0.124568238 0.104305608 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.994E-06 0.549E+02 0.125E+03 -.102E-04 -.553E+02 0.473E+00 0.000E+00 0.334E+00 -.257E-02 0.389E-07 0.401E-02 0.125E+03 -.994E-06 -.549E+02 -.125E+03 0.102E-04 0.553E+02 -.473E+00 0.000E+00 -.334E+00 0.257E-02 -.389E-07 -.401E-02 -.142E+03 -.358E-05 0.632E+02 0.141E+03 0.194E-04 -.634E+02 0.559E+00 -.847E-21 0.188E+00 0.189E-02 0.480E-07 0.584E-02 0.142E+03 0.358E-05 -.632E+02 -.141E+03 -.194E-04 0.634E+02 -.559E+00 0.847E-21 -.188E+00 -.189E-02 -.480E-07 -.584E-02 -.339E+02 -.735E+02 -.647E+02 0.333E+02 0.730E+02 0.651E+02 0.521E+00 0.526E+00 -.374E+00 -.202E-02 0.220E-02 -.481E-02 0.339E+02 -.735E+02 0.647E+02 -.333E+02 0.730E+02 -.651E+02 -.521E+00 0.526E+00 0.374E+00 0.202E-02 0.220E-02 0.481E-02 0.339E+02 0.735E+02 0.647E+02 -.333E+02 -.730E+02 -.651E+02 -.521E+00 -.526E+00 0.374E+00 0.202E-02 -.220E-02 0.481E-02 -.339E+02 0.735E+02 -.647E+02 0.333E+02 -.730E+02 0.651E+02 0.521E+00 -.526E+00 -.374E+00 -.202E-02 -.220E-02 -.481E-02 -.776E-12 0.281E-14 -.225E-11 0.720E-12 -.105E-13 0.619E-12 0.258E-25 0.000E+00 0.000E+00 0.377E-12 -.696E-12 0.100E-11 -.164E-13 0.328E-13 0.146E-13 -.343E-13 -.187E-13 -.142E-12 -.320E-24 0.000E+00 0.000E+00 0.471E-12 -.133E-12 -.102E-11 -.542E-13 0.471E-13 -.255E-13 -.250E-12 0.507E-13 0.399E-12 -.168E-24 0.000E+00 0.517E-25 -.107E-11 -.587E-12 0.497E-12 0.101E-11 0.318E-11 0.229E-11 -.274E-12 -.396E-13 0.401E-12 0.153E-24 0.000E+00 -.129E-25 -.533E-12 0.970E-12 0.723E-12 -.779E+00 0.219E+00 0.115E+01 0.775E+00 -.555E-01 -.147E+01 -.126E-01 -.128E+00 0.299E+00 -.256E-03 -.458E-03 0.163E-02 0.779E+00 0.219E+00 -.115E+01 -.775E+00 -.555E-01 0.147E+01 0.126E-01 -.128E+00 -.299E+00 0.256E-03 -.458E-03 -.163E-02 0.779E+00 -.219E+00 -.115E+01 -.775E+00 0.555E-01 0.147E+01 0.126E-01 0.128E+00 -.299E+00 0.256E-03 0.458E-03 -.163E-02 -.779E+00 -.219E+00 0.115E+01 0.775E+00 0.555E-01 -.147E+01 -.126E-01 0.128E+00 0.299E+00 -.256E-03 0.458E-03 0.163E-02 -.533E+02 0.488E+01 -.538E+01 0.524E+02 -.685E+01 0.598E+01 0.984E+00 0.196E+01 -.665E+00 -.147E-02 -.346E-02 0.545E-02 0.533E+02 0.488E+01 0.538E+01 -.524E+02 -.685E+01 -.598E+01 -.984E+00 0.196E+01 0.665E+00 0.147E-02 -.346E-02 -.545E-02 0.533E+02 -.488E+01 0.538E+01 -.524E+02 0.685E+01 -.598E+01 -.984E+00 -.196E+01 0.665E+00 0.147E-02 0.346E-02 -.545E-02 -.533E+02 -.488E+01 -.538E+01 0.524E+02 0.685E+01 0.598E+01 0.984E+00 -.196E+01 -.665E+00 -.147E-02 0.346E-02 0.545E-02 0.529E+02 -.582E+01 0.101E+02 -.555E+02 0.743E+01 -.101E+02 0.255E+01 -.162E+01 0.166E+00 0.211E-02 0.330E-02 -.688E-02 -.529E+02 -.582E+01 -.101E+02 0.555E+02 0.743E+01 0.101E+02 -.255E+01 -.162E+01 -.166E+00 -.211E-02 0.330E-02 0.688E-02 -.529E+02 0.582E+01 -.101E+02 0.555E+02 -.743E+01 0.101E+02 -.255E+01 0.162E+01 -.166E+00 -.211E-02 -.330E-02 0.688E-02 0.529E+02 0.582E+01 0.101E+02 -.555E+02 -.743E+01 -.101E+02 0.255E+01 0.162E+01 0.166E+00 0.211E-02 -.330E-02 -.688E-02 0.959E+01 -.119E-05 -.552E+02 -.994E+01 0.106E-04 0.554E+02 0.345E+00 -.271E-19 -.218E+00 -.323E-02 -.538E-07 0.989E-02 -.959E+01 0.119E-05 0.552E+02 0.994E+01 -.106E-04 -.554E+02 -.345E+00 0.271E-19 0.218E+00 0.323E-02 0.538E-07 -.989E-02 0.371E+02 -.844E-06 0.728E+02 -.377E+02 0.757E-05 -.733E+02 0.599E+00 0.542E-19 0.463E+00 0.400E-02 0.499E-07 0.854E-02 -.371E+02 0.844E-06 -.728E+02 0.377E+02 -.757E-05 0.733E+02 -.599E+00 -.542E-19 -.463E+00 -.400E-02 -.499E-07 -.854E-02 0.210E+02 -.822E+02 0.312E+02 -.212E+02 0.824E+02 -.317E+02 0.259E+00 -.148E+00 0.409E+00 -.602E-02 -.441E-03 -.227E-02 -.210E+02 -.822E+02 -.312E+02 0.212E+02 0.824E+02 0.317E+02 -.259E+00 -.148E+00 -.409E+00 0.602E-02 -.441E-03 0.227E-02 -.210E+02 0.822E+02 -.312E+02 0.212E+02 -.824E+02 0.317E+02 -.259E+00 0.148E+00 -.409E+00 0.602E-02 0.441E-03 0.227E-02 0.210E+02 0.822E+02 0.312E+02 -.212E+02 -.824E+02 -.317E+02 0.259E+00 0.148E+00 0.409E+00 -.602E-02 0.441E-03 -.227E-02 0.228E+02 -.230E+03 0.101E+03 -.326E+02 0.265E+03 -.121E+03 0.991E+01 -.353E+02 0.203E+02 -.334E-03 0.424E-03 0.132E-02 -.228E+02 -.230E+03 -.101E+03 0.326E+02 0.265E+03 0.121E+03 -.991E+01 -.353E+02 -.203E+02 0.334E-03 0.424E-03 -.132E-02 -.228E+02 0.230E+03 -.101E+03 0.326E+02 -.265E+03 0.121E+03 -.991E+01 0.353E+02 -.203E+02 0.334E-03 -.424E-03 -.132E-02 0.228E+02 0.230E+03 0.101E+03 -.326E+02 -.265E+03 -.121E+03 0.991E+01 0.353E+02 0.203E+02 -.334E-03 -.424E-03 0.132E-02 0.111E+02 0.235E+03 0.112E+03 -.196E+02 -.271E+03 -.134E+03 0.848E+01 0.360E+02 0.222E+02 -.511E-02 -.696E-02 0.855E-02 -.111E+02 0.235E+03 -.112E+03 0.196E+02 -.271E+03 0.134E+03 -.848E+01 0.360E+02 -.222E+02 0.511E-02 -.696E-02 -.855E-02 -.111E+02 -.235E+03 -.112E+03 0.196E+02 0.271E+03 0.134E+03 -.848E+01 -.360E+02 -.222E+02 0.511E-02 0.696E-02 -.855E-02 0.111E+02 -.235E+03 0.112E+03 -.196E+02 0.271E+03 -.134E+03 0.848E+01 -.360E+02 0.222E+02 -.511E-02 0.696E-02 0.855E-02 0.366E+02 0.164E+02 -.235E+03 -.509E+02 -.185E+02 0.276E+03 0.143E+02 0.216E+01 -.411E+02 0.214E-02 -.859E-03 -.386E-02 -.366E+02 0.164E+02 0.235E+03 0.509E+02 -.185E+02 -.276E+03 -.143E+02 0.216E+01 0.411E+02 -.214E-02 -.859E-03 0.386E-02 -.366E+02 -.164E+02 0.235E+03 0.509E+02 0.185E+02 -.276E+03 -.143E+02 -.216E+01 0.411E+02 -.214E-02 0.859E-03 0.386E-02 0.366E+02 -.164E+02 -.235E+03 -.509E+02 0.185E+02 0.276E+03 0.143E+02 -.216E+01 -.411E+02 0.214E-02 0.859E-03 -.386E-02 -.122E+02 -.203E+03 0.981E+02 0.379E+01 0.237E+03 -.114E+03 0.851E+01 -.340E+02 0.162E+02 -.451E-02 0.159E-02 0.642E-02 0.122E+02 -.203E+03 -.981E+02 -.379E+01 0.237E+03 0.114E+03 -.851E+01 -.340E+02 -.162E+02 0.451E-02 0.159E-02 -.642E-02 0.122E+02 0.203E+03 -.981E+02 -.379E+01 -.237E+03 0.114E+03 -.851E+01 0.340E+02 -.162E+02 0.451E-02 -.159E-02 -.642E-02 -.122E+02 0.203E+03 0.981E+02 0.379E+01 -.237E+03 -.114E+03 0.851E+01 0.340E+02 0.162E+02 -.451E-02 -.159E-02 0.642E-02 0.564E+01 0.194E+03 0.104E+03 -.160E+02 -.226E+03 -.119E+03 0.104E+02 0.321E+02 0.159E+02 0.196E-02 -.141E-02 0.191E-02 -.564E+01 0.194E+03 -.104E+03 0.160E+02 -.226E+03 0.119E+03 -.104E+02 0.321E+02 -.159E+02 -.196E-02 -.141E-02 -.191E-02 -.564E+01 -.194E+03 -.104E+03 0.160E+02 0.226E+03 0.119E+03 -.104E+02 -.321E+02 -.159E+02 -.196E-02 0.141E-02 -.191E-02 0.564E+01 -.194E+03 0.104E+03 -.160E+02 0.226E+03 -.119E+03 0.104E+02 -.321E+02 0.159E+02 0.196E-02 0.141E-02 0.191E-02 0.248E+02 -.163E+02 -.226E+03 -.374E+02 0.181E+02 0.265E+03 0.126E+02 -.177E+01 -.390E+02 0.327E-02 -.582E-02 0.420E-03 -.248E+02 -.163E+02 0.226E+03 0.374E+02 0.181E+02 -.265E+03 -.126E+02 -.177E+01 0.390E+02 -.327E-02 -.582E-02 -.420E-03 -.248E+02 0.163E+02 0.226E+03 0.374E+02 -.181E+02 -.265E+03 -.126E+02 0.177E+01 0.390E+02 -.327E-02 0.582E-02 -.420E-03 0.248E+02 0.163E+02 -.226E+03 -.374E+02 -.181E+02 0.265E+03 0.126E+02 0.177E+01 -.390E+02 0.327E-02 0.582E-02 0.420E-03 -.246E+03 -.470E+02 -.129E+02 0.286E+03 0.533E+02 0.170E+02 -.403E+02 -.627E+01 -.409E+01 -.576E-03 -.201E-02 0.124E-02 0.246E+03 -.470E+02 0.129E+02 -.286E+03 0.533E+02 -.170E+02 0.403E+02 -.627E+01 0.409E+01 0.576E-03 -.201E-02 -.124E-02 0.246E+03 0.470E+02 0.129E+02 -.286E+03 -.533E+02 -.170E+02 0.403E+02 0.627E+01 0.409E+01 0.576E-03 0.201E-02 -.124E-02 -.246E+03 0.470E+02 -.129E+02 0.286E+03 -.533E+02 0.170E+02 -.403E+02 0.627E+01 -.409E+01 -.576E-03 0.201E-02 0.124E-02 -.281E+03 0.169E+02 -.154E+01 0.328E+03 -.187E+02 0.268E+01 -.470E+02 0.180E+01 -.121E+01 -.478E-02 0.224E-02 0.609E-02 0.281E+03 0.169E+02 0.154E+01 -.328E+03 -.187E+02 -.268E+01 0.470E+02 0.180E+01 0.121E+01 0.478E-02 0.224E-02 -.609E-02 0.281E+03 -.169E+02 0.154E+01 -.328E+03 0.187E+02 -.268E+01 0.470E+02 -.180E+01 0.121E+01 0.478E-02 -.224E-02 -.609E-02 -.281E+03 -.169E+02 -.154E+01 0.328E+03 0.187E+02 0.268E+01 -.470E+02 -.180E+01 -.121E+01 -.478E-02 -.224E-02 0.609E-02 -.129E+02 -.413E-05 -.124E+03 -.135E+01 0.213E-05 0.917E+02 0.143E+02 0.000E+00 0.323E+02 -.283E-01 0.207E-08 0.159E-01 0.129E+02 0.413E-05 0.124E+03 0.135E+01 -.213E-05 -.917E+02 -.143E+02 0.000E+00 -.323E+02 0.283E-01 -.207E-08 -.159E-01 0.199E-01 0.275E-05 -.111E+03 -.448E+01 -.419E-06 0.778E+02 0.451E+01 0.000E+00 0.329E+02 0.567E-04 -.642E-08 -.206E-02 -.199E-01 -.275E-05 0.111E+03 0.448E+01 0.419E-06 -.778E+02 -.451E+01 0.000E+00 -.329E+02 -.567E-04 0.641E-08 0.206E-02 0.272E+02 0.535E+02 -.176E+01 -.319E+02 -.216E+02 -.830E+01 0.477E+01 -.320E+02 0.101E+02 0.247E-03 0.122E-01 0.853E-02 -.272E+02 0.535E+02 0.176E+01 0.319E+02 -.216E+02 0.830E+01 -.477E+01 -.320E+02 -.101E+02 -.248E-03 0.122E-01 -.853E-02 -.272E+02 -.535E+02 0.176E+01 0.319E+02 0.216E+02 0.830E+01 -.477E+01 0.320E+02 -.101E+02 -.247E-03 -.122E-01 -.853E-02 0.272E+02 -.535E+02 -.176E+01 -.319E+02 0.216E+02 -.830E+01 0.477E+01 0.320E+02 0.101E+02 0.248E-03 -.122E-01 0.853E-02 0.196E+02 -.107E+03 0.156E+03 -.546E+02 0.100E+03 -.175E+03 0.350E+02 0.665E+01 0.185E+02 -.331E-02 -.693E-03 0.481E-02 -.196E+02 -.107E+03 -.156E+03 0.546E+02 0.100E+03 0.175E+03 -.350E+02 0.665E+01 -.185E+02 0.331E-02 -.693E-03 -.481E-02 -.196E+02 0.107E+03 -.156E+03 0.546E+02 -.100E+03 0.175E+03 -.350E+02 -.665E+01 -.185E+02 0.331E-02 0.693E-03 -.481E-02 0.196E+02 0.107E+03 0.156E+03 -.546E+02 -.100E+03 -.175E+03 0.350E+02 -.665E+01 0.185E+02 -.331E-02 0.693E-03 0.481E-02 0.222E+02 0.100E+03 0.123E+03 -.589E+02 -.877E+02 -.126E+03 0.367E+02 -.125E+02 0.387E+01 0.157E-01 0.116E-01 -.152E-01 -.222E+02 0.100E+03 -.123E+03 0.589E+02 -.877E+02 0.126E+03 -.367E+02 -.125E+02 -.387E+01 -.157E-01 0.116E-01 0.152E-01 -.222E+02 -.100E+03 -.123E+03 0.589E+02 0.877E+02 0.126E+03 -.367E+02 0.125E+02 -.387E+01 -.157E-01 -.116E-01 0.152E-01 0.222E+02 -.100E+03 0.123E+03 -.589E+02 0.877E+02 -.126E+03 0.367E+02 0.125E+02 0.387E+01 0.157E-01 -.116E-01 -.152E-01 -.167E+02 0.343E+02 -.288E+02 0.383E+02 -.124E+02 0.421E+02 -.215E+02 -.220E+02 -.133E+02 -.466E-02 -.211E-02 0.693E-02 0.167E+02 0.343E+02 0.288E+02 -.383E+02 -.124E+02 -.421E+02 0.215E+02 -.220E+02 0.133E+02 0.466E-02 -.211E-02 -.693E-02 0.167E+02 -.343E+02 0.288E+02 -.383E+02 0.124E+02 -.421E+02 0.215E+02 0.220E+02 0.133E+02 0.466E-02 0.211E-02 -.693E-02 -.167E+02 -.343E+02 -.288E+02 0.383E+02 0.124E+02 0.421E+02 -.215E+02 0.220E+02 -.133E+02 -.466E-02 0.211E-02 0.693E-02 0.360E+02 0.198E-05 -.529E+02 -.646E+02 -.112E-05 0.300E+02 0.287E+02 0.136E-19 0.229E+02 0.889E-02 -.112E-08 -.191E-01 -.360E+02 -.198E-05 0.529E+02 0.646E+02 0.112E-05 -.300E+02 -.287E+02 -.136E-19 -.229E+02 -.889E-02 0.112E-08 0.191E-01 -.737E+02 -.505E-06 -.363E+02 0.815E+02 0.742E-07 0.377E+02 -.787E+01 -.424E-21 -.135E+01 0.214E-03 -.100E-07 0.175E-02 0.737E+02 0.505E-06 0.363E+02 -.815E+02 -.742E-07 -.377E+02 0.787E+01 0.424E-21 0.135E+01 -.214E-03 0.100E-07 -.175E-02 0.301E+02 0.232E-06 -.952E+02 -.341E+02 0.446E-06 0.103E+03 0.392E+01 0.000E+00 -.757E+01 -.627E-03 -.237E-07 0.596E-03 -.301E+02 -.232E-06 0.952E+02 0.341E+02 -.446E-06 -.103E+03 -.392E+01 0.000E+00 0.757E+01 0.627E-03 0.237E-07 -.596E-03 -.540E+02 0.103E-05 -.390E+02 0.608E+02 0.369E-07 0.418E+02 -.682E+01 0.000E+00 -.281E+01 -.235E-03 0.406E-09 -.900E-03 0.540E+02 -.103E-05 0.390E+02 -.608E+02 -.369E-07 -.418E+02 0.682E+01 0.000E+00 0.281E+01 0.235E-03 -.406E-09 0.900E-03 0.479E+02 -.195E-06 -.901E+02 -.531E+02 0.151E-06 0.968E+02 0.517E+01 0.000E+00 -.668E+01 0.421E-03 -.131E-08 -.852E-03 -.479E+02 0.195E-06 0.901E+02 0.531E+02 -.151E-06 -.968E+02 -.517E+01 0.000E+00 0.668E+01 -.421E-03 0.131E-08 0.852E-03 -.355E+02 0.277E+02 -.491E+02 0.398E+02 -.296E+02 0.543E+02 -.434E+01 0.192E+01 -.518E+01 -.225E-03 0.823E-03 -.583E-03 0.355E+02 0.277E+02 0.491E+02 -.398E+02 -.296E+02 -.543E+02 0.434E+01 0.192E+01 0.518E+01 0.225E-03 0.823E-03 0.583E-03 0.355E+02 -.277E+02 0.491E+02 -.398E+02 0.296E+02 -.543E+02 0.434E+01 -.192E+01 0.518E+01 0.225E-03 -.823E-03 0.583E-03 -.355E+02 -.277E+02 -.491E+02 0.398E+02 0.296E+02 0.543E+02 -.434E+01 -.192E+01 -.518E+01 -.225E-03 -.823E-03 -.583E-03 0.419E+02 0.651E+02 0.193E+02 -.460E+02 -.712E+02 -.211E+02 0.419E+01 0.609E+01 0.186E+01 -.124E-02 -.522E-03 -.400E-03 -.419E+02 0.651E+02 -.193E+02 0.460E+02 -.712E+02 0.211E+02 -.419E+01 0.609E+01 -.186E+01 0.124E-02 -.522E-03 0.400E-03 -.419E+02 -.651E+02 -.193E+02 0.460E+02 0.712E+02 0.211E+02 -.419E+01 -.609E+01 -.186E+01 0.124E-02 0.522E-03 0.400E-03 0.419E+02 -.651E+02 0.193E+02 -.460E+02 0.712E+02 -.211E+02 0.419E+01 -.609E+01 0.186E+01 -.124E-02 0.522E-03 -.400E-03 -.629E+02 -.187E+02 0.466E+02 0.699E+02 0.184E+02 -.502E+02 -.701E+01 0.335E+00 0.356E+01 -.671E-03 -.161E-03 0.398E-03 0.629E+02 -.187E+02 -.466E+02 -.699E+02 0.184E+02 0.502E+02 0.701E+01 0.335E+00 -.356E+01 0.671E-03 -.161E-03 -.398E-03 0.629E+02 0.187E+02 -.466E+02 -.699E+02 -.184E+02 0.502E+02 0.701E+01 -.335E+00 -.356E+01 0.671E-03 0.161E-03 -.398E-03 -.629E+02 0.187E+02 0.466E+02 0.699E+02 -.184E+02 -.502E+02 -.701E+01 -.335E+00 0.356E+01 -.671E-03 0.161E-03 0.398E-03 -.187E+02 -.455E+02 -.243E+02 0.199E+02 0.490E+02 0.313E+02 -.123E+01 -.354E+01 -.692E+01 -.775E-03 -.322E-03 0.501E-04 0.187E+02 -.455E+02 0.243E+02 -.199E+02 0.490E+02 -.313E+02 0.123E+01 -.354E+01 0.692E+01 0.775E-03 -.322E-03 -.501E-04 0.187E+02 0.455E+02 0.243E+02 -.199E+02 -.490E+02 -.313E+02 0.123E+01 0.354E+01 0.692E+01 0.775E-03 0.322E-03 -.501E-04 -.187E+02 0.455E+02 -.243E+02 0.199E+02 -.490E+02 0.313E+02 -.123E+01 0.354E+01 -.692E+01 -.775E-03 0.322E-03 0.501E-04 -.529E+02 0.276E+02 0.660E+02 0.586E+02 -.283E+02 -.722E+02 -.565E+01 0.590E+00 0.618E+01 -.132E-02 0.595E-03 0.182E-03 0.529E+02 0.276E+02 -.660E+02 -.586E+02 -.283E+02 0.722E+02 0.565E+01 0.590E+00 -.618E+01 0.132E-02 0.595E-03 -.182E-03 0.529E+02 -.276E+02 -.660E+02 -.586E+02 0.283E+02 0.722E+02 0.565E+01 -.590E+00 -.618E+01 0.132E-02 -.595E-03 -.182E-03 -.529E+02 -.276E+02 0.660E+02 0.586E+02 0.283E+02 -.722E+02 -.565E+01 -.590E+00 0.618E+01 -.132E-02 -.595E-03 0.182E-03 -.304E+02 0.488E+02 -.231E+02 0.331E+02 -.527E+02 0.296E+02 -.264E+01 0.387E+01 -.643E+01 -.885E-04 0.516E-03 -.220E-02 0.304E+02 0.488E+02 0.231E+02 -.331E+02 -.527E+02 -.296E+02 0.264E+01 0.387E+01 0.643E+01 0.885E-04 0.516E-03 0.220E-02 0.304E+02 -.488E+02 0.231E+02 -.331E+02 0.527E+02 -.296E+02 0.264E+01 -.387E+01 0.643E+01 0.885E-04 -.516E-03 0.220E-02 -.304E+02 -.488E+02 -.231E+02 0.331E+02 0.527E+02 0.296E+02 -.264E+01 -.387E+01 -.643E+01 -.885E-04 -.516E-03 -.220E-02 -.291E+01 0.800E+02 -.246E+01 0.363E+01 -.876E+02 0.181E+01 -.755E+00 0.763E+01 0.653E+00 -.347E-03 -.142E-03 0.544E-03 0.291E+01 0.800E+02 0.246E+01 -.363E+01 -.876E+02 -.181E+01 0.755E+00 0.763E+01 -.653E+00 0.347E-03 -.142E-03 -.544E-03 0.291E+01 -.800E+02 0.246E+01 -.363E+01 0.876E+02 -.181E+01 0.755E+00 -.763E+01 -.653E+00 0.347E-03 0.142E-03 -.544E-03 -.291E+01 -.800E+02 -.246E+01 0.363E+01 0.876E+02 0.181E+01 -.755E+00 -.763E+01 0.653E+00 -.347E-03 0.142E-03 0.544E-03 0.470E+02 -.107E+02 0.215E+02 -.539E+02 0.125E+02 -.254E+02 0.682E+01 -.180E+01 0.384E+01 -.645E-03 -.362E-03 0.674E-03 -.470E+02 -.107E+02 -.215E+02 0.539E+02 0.125E+02 0.254E+02 -.682E+01 -.180E+01 -.384E+01 0.645E-03 -.362E-03 -.674E-03 -.470E+02 0.107E+02 -.215E+02 0.539E+02 -.125E+02 0.254E+02 -.682E+01 0.180E+01 -.384E+01 0.645E-03 0.362E-03 -.674E-03 0.470E+02 0.107E+02 0.215E+02 -.539E+02 -.125E+02 -.254E+02 0.682E+01 0.180E+01 0.384E+01 -.645E-03 0.362E-03 0.674E-03 -.593E+02 -.100E-06 0.156E+02 0.664E+02 -.127E-05 -.181E+02 -.708E+01 0.000E+00 0.247E+01 -.676E-03 0.533E-08 -.109E-02 0.593E+02 0.100E-06 -.156E+02 -.664E+02 0.127E-05 0.181E+02 0.708E+01 0.000E+00 -.247E+01 0.676E-03 -.533E-08 0.109E-02 0.128E+02 0.321E-07 -.803E+02 -.132E+02 -.111E-06 0.885E+02 0.348E+00 0.000E+00 -.816E+01 0.112E-03 0.531E-08 -.297E-03 -.128E+02 -.321E-07 0.803E+02 0.132E+02 0.111E-06 -.885E+02 -.348E+00 0.000E+00 0.816E+01 -.112E-03 -.531E-08 0.297E-03 ----------------------------------------------------------------------------------------------- -.989E-10 -.131E-09 0.662E-10 -.419E-12 0.351E-12 -.227E-12 0.204E-13 -.355E-14 0.000E+00 0.370E-12 0.642E-11 0.465E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44760 -0.00000 3.87299 -0.007093 0.000000 -0.007076 5.54223 -0.00000 5.49156 0.007093 0.000000 0.007076 2.92905 -0.00000 8.89063 -0.005523 0.000000 0.001157 16.06078 -0.00000 0.47392 0.005523 0.000000 -0.001157 23.03371 4.93424 7.79517 -0.014261 -0.004105 0.006709 15.87891 4.93424 1.33508 0.014261 -0.004105 -0.006709 5.91751 3.09349 1.45223 0.014261 0.004105 -0.006709 13.07232 3.09349 7.91232 -0.014261 0.004105 0.006709 9.49492 -0.00000 4.68227 0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51422 4.01386 4.74085 0.000000 0.000000 -0.000000 14.47561 4.01386 4.62370 0.000000 0.000000 -0.000000 19.73000 4.01459 2.13895 -0.016139 0.015725 -0.014596 19.18262 4.01459 6.99130 0.016139 0.015725 0.014596 9.22123 4.01314 7.10845 0.016139 -0.015725 0.014596 9.76861 4.01314 2.25610 -0.016139 -0.015725 -0.014596 21.35443 5.27540 4.71353 0.033743 -0.018759 -0.033233 17.55819 5.27540 4.41672 -0.033743 -0.018759 0.033233 7.59680 2.75233 4.53387 -0.033743 0.018759 0.033233 11.39303 2.75233 4.83068 0.033743 0.018759 -0.033233 17.06040 2.75353 9.27617 -0.015426 -0.010315 0.087121 21.85222 2.75353 -0.14592 0.015426 -0.010315 -0.087121 11.89083 5.27420 -0.02877 0.015426 0.010315 -0.087121 7.09900 5.27420 9.39332 -0.015426 0.010315 0.087121 3.91942 -0.00000 2.55175 -0.008005 0.000000 0.011100 15.07041 -0.00000 6.81280 0.008005 0.000000 -0.011100 2.26029 -0.00000 5.78830 -0.004356 0.000000 0.010603 16.72954 -0.00000 3.57625 0.004356 0.000000 -0.010603 23.45127 6.23114 1.00704 0.016254 0.002154 0.003606 15.46135 6.23114 8.12321 -0.016254 0.002154 -0.003606 5.49995 1.79659 8.24036 -0.016254 -0.002154 -0.003606 13.48988 1.79659 1.12419 0.016254 -0.002154 0.003606 20.45862 3.86485 8.57911 -0.004460 -0.014240 -0.006559 18.45400 3.86485 0.55114 0.004460 -0.014240 0.006559 8.49261 4.16288 0.66829 0.004460 0.014240 0.006559 10.49722 4.16288 8.69626 -0.004460 0.014240 -0.006559 20.95134 4.16782 3.81762 -0.009154 0.037563 -0.004896 17.96128 4.16782 5.31263 0.009154 0.037563 0.004896 7.99989 3.85991 5.42978 0.009154 -0.037563 0.004896 10.98994 3.85991 3.93477 -0.009154 -0.037563 -0.004896 20.77296 5.08451 6.05553 -0.031927 -0.010265 0.057148 18.13966 5.08451 3.07473 0.031927 -0.010265 -0.057148 8.17827 2.94322 3.19187 0.031927 0.010265 -0.057148 10.81157 2.94322 6.17267 -0.031927 0.010265 0.057148 20.90804 6.59125 4.13024 0.036350 -0.038674 -0.018350 18.00458 6.59125 5.00001 -0.036350 -0.038674 0.018350 8.04319 1.43648 5.11716 -0.036350 0.038674 0.018350 10.94664 1.43648 4.24739 0.036350 0.038674 -0.018350 20.39836 1.45198 8.87820 0.020857 0.027299 -0.006500 18.51426 1.45198 0.25205 -0.020857 0.027299 0.006500 8.55287 6.57574 0.36920 -0.020857 -0.027299 0.006500 10.43697 6.57574 8.99535 0.020857 -0.027299 -0.006500 21.31915 2.95670 1.22925 -0.079653 0.028061 0.120132 17.59347 2.95670 7.90100 0.079653 0.028061 -0.120132 7.63207 5.07103 8.01815 0.079653 -0.028061 -0.120132 11.35776 5.07103 1.34640 -0.079653 -0.028061 0.120132 22.84232 5.34613 4.81842 -0.028168 0.020328 -0.015185 16.07030 5.34613 4.31184 0.028168 0.020328 0.015185 6.10890 2.68160 4.42898 0.028168 -0.020328 0.015185 12.88093 2.68160 4.93557 -0.028168 -0.020328 -0.015185 3.39865 2.69307 0.10992 0.043611 -0.004692 -0.030364 15.59118 2.69307 9.25463 -0.043611 -0.004692 0.030364 25.55257 5.33466 9.13748 -0.043611 0.004692 0.030364 13.36005 5.33466 -0.00723 0.043611 0.004692 -0.030364 0.76035 -0.00000 1.92965 0.060535 0.000000 -0.022524 18.22949 -0.00000 7.43490 -0.060535 0.000000 0.022524 10.00907 -0.00000 6.64486 0.045480 0.000000 0.027057 8.98077 -0.00000 2.71969 -0.045480 0.000000 -0.027057 3.65244 2.74148 6.12612 0.019722 -0.050725 0.036870 15.33739 2.74148 3.23843 -0.019722 -0.050725 -0.036870 25.29879 5.28625 3.12128 -0.019722 0.050725 -0.036870 13.61383 5.28625 6.00897 0.019722 0.050725 0.036870 20.45483 5.84257 1.48313 -0.050133 -0.022449 0.011629 18.45779 5.84257 7.64712 0.050133 -0.022449 -0.011629 8.49640 2.18516 7.76427 0.050133 0.022449 -0.011629 10.49344 2.18516 1.60028 -0.050133 0.022449 0.011629 19.84125 2.18659 6.23723 -0.025406 0.034147 -0.028162 19.07137 2.18659 2.89303 0.025406 0.034147 0.028162 9.10998 5.84114 3.01018 0.025406 -0.034147 0.028162 9.87985 5.84114 6.35437 -0.025406 -0.034147 -0.028162 3.61207 3.00288 3.19580 0.040240 -0.089977 0.013852 15.37776 3.00288 6.16875 -0.040240 -0.089977 -0.013852 25.33915 5.02485 6.05160 -0.040240 0.089977 -0.013852 13.57347 5.02485 3.07866 0.040240 0.089977 0.013852 12.28596 -0.00000 7.93435 0.036350 0.000000 -0.035350 6.70388 -0.00000 1.43020 -0.036350 0.000000 0.035350 1.72775 -0.00000 2.11179 -0.035161 0.000000 -0.028152 17.26208 -0.00000 7.25276 0.035161 0.000000 0.028152 0.32518 -0.00000 2.79662 -0.052294 0.000000 0.068568 18.66466 -0.00000 6.56793 0.052294 0.000000 -0.068568 10.92729 -0.00000 7.03944 -0.016567 0.000000 0.012910 8.06254 -0.00000 2.32511 0.016567 0.000000 -0.012910 9.41874 -0.00000 7.41661 -0.001336 0.000000 -0.007205 9.57109 -0.00000 1.94794 0.001336 0.000000 0.007205 4.26949 2.44342 6.86429 -0.024864 0.014605 -0.033643 14.72035 2.44342 2.50026 0.024864 0.014605 0.033643 24.68174 5.58431 2.38311 0.024864 -0.014605 0.033643 14.23088 5.58431 6.74714 -0.024864 -0.014605 -0.033643 3.12071 1.93589 5.89354 0.020848 0.025140 0.009559 15.86913 1.93589 3.47101 -0.020848 0.025140 -0.009559 25.83052 6.09184 3.35386 -0.020848 -0.025140 -0.009559 13.08210 6.09184 5.77639 0.020848 -0.025140 0.009559 21.34575 5.80330 1.05769 0.044120 0.003680 -0.020695 17.56687 5.80330 8.07256 -0.044120 0.003680 0.020695 7.60548 2.22443 8.18971 -0.044120 -0.003680 0.020695 11.38436 2.22443 1.17484 0.044120 -0.003680 -0.020695 20.63200 6.28347 2.34944 -0.000958 0.008643 0.007844 18.28062 6.28347 6.78081 0.000958 0.008643 -0.007844 8.31923 1.74426 6.89796 0.000958 -0.008643 -0.007844 10.67061 1.74426 2.46659 -0.000958 -0.008643 0.007844 20.51388 2.11474 5.53577 0.012634 0.006250 -0.007734 18.39874 2.11474 3.59448 -0.012634 0.006250 0.007734 8.43734 5.91299 3.71163 -0.012634 -0.006250 0.007734 10.55249 5.91299 5.65292 0.012634 -0.006250 -0.007734 20.19178 1.70479 7.02396 0.024936 -0.036913 0.018989 18.72084 1.70479 2.10629 -0.024936 -0.036913 -0.018989 8.75945 6.32294 2.22344 -0.024936 0.036913 -0.018989 10.23039 6.32294 7.14111 0.024936 0.036913 0.018989 3.70065 2.01998 3.10573 -0.002553 0.060409 0.017088 15.28918 2.01998 6.25882 0.002553 0.060409 -0.017088 25.25057 6.00775 6.14167 0.002553 -0.060409 -0.017088 13.66205 6.00775 2.98858 -0.002553 -0.060409 0.017088 22.69560 3.21142 2.48857 -0.036640 0.021585 -0.018397 16.21702 3.21142 6.64168 0.036640 0.021585 0.018397 6.25563 4.81630 6.75883 0.036640 -0.021585 0.018397 12.73421 4.81630 2.60572 -0.036640 -0.021585 -0.018397 13.23240 -0.00000 7.63509 -0.011668 0.000000 -0.022090 5.75743 -0.00000 1.72946 0.011668 0.000000 0.022090 12.27115 -0.00000 8.91442 -0.035888 0.000000 0.029405 6.71869 -0.00000 0.45013 0.035888 0.000000 -0.029405 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8416059953 eV energy without entropy= -689.8416059953 energy(sigma->0) = -689.84160600 d Force = 0.1327668E-02[-0.126E-02, 0.391E-02] d Energy = 0.6029280E-03 0.725E-03 d Force =-0.5742646E+01[-0.571E+01,-0.577E+01] d Ewald =-0.7389826E+01 0.165E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3648618E-02 (-0.1693683E+00) number of electron 560.0000015 magnetization augmentation part 35.0841451 magnetization free energy = -0.677547422550E+03 energy without entropy= -0.677547422550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.3472024E-02 (-0.3838082E-02) number of electron 560.0000015 magnetization augmentation part 35.0871822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8741 0.8741 free energy = -0.677550894574E+03 energy without entropy= -0.677550894574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1867708E-03 (-0.6363279E-04) number of electron 560.0000015 magnetization augmentation part 35.0873006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 1.0497 1.9011 free energy = -0.677550707803E+03 energy without entropy= -0.677550707803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.7000040E-04 (-0.5120428E-04) number of electron 560.0000015 magnetization augmentation part 35.0866136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3688 2.2445 1.0275 0.8344 free energy = -0.677550637803E+03 energy without entropy= -0.677550637803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.8690731E-05 (-0.8465761E-05) number of electron 560.0000015 magnetization augmentation part 35.0866136 magnetization free energy = -0.677550646493E+03 energy without entropy= -0.677550646493E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5542 2 -35.5542 3 -35.1846 4 -35.1846 5 -35.0997 6 -35.0997 7 -35.0997 8 -35.0997 9 -39.1549 10 -39.2065 11 -39.0939 12 -39.0939 13 -39.0951 14 -39.0951 15 -39.0951 16 -39.0951 17 -95.1596 18 -95.1596 19 -95.1596 20 -95.1596 21 -94.8837 22 -94.8837 23 -94.8837 24 -94.8837 25 -93.9051 26 -93.9051 27 -93.3755 28 -93.3755 29 -93.2630 30 -93.2630 31 -93.2630 32 -93.2630 33 -74.4424 34 -74.4424 35 -74.4424 36 -74.4424 37 -74.6533 38 -74.6533 39 -74.6533 40 -74.6533 41 -74.6471 42 -74.6471 43 -74.6471 44 -74.6471 45 -74.8402 46 -74.8402 47 -74.8402 48 -74.8402 49 -74.6266 50 -74.6266 51 -74.6266 52 -74.6266 53 -74.5481 54 -74.5481 55 -74.5481 56 -74.5481 57 -74.7281 58 -74.7281 59 -74.7281 60 -74.7281 61 -74.2095 62 -74.2095 63 -74.2095 64 -74.2095 65 -75.2302 66 -75.2302 67 -74.9300 68 -74.9300 69 -75.1340 70 -75.1340 71 -75.1340 72 -75.1340 73 -74.8929 74 -74.8929 75 -74.8929 76 -74.8929 77 -75.3401 78 -75.3401 79 -75.3401 80 -75.3401 81 -75.1732 82 -75.1732 83 -75.1732 84 -75.1732 85 -75.0849 86 -75.0849 87 -38.7406 88 -38.7406 89 -39.1419 90 -39.1419 91 -38.0783 92 -38.0783 93 -39.0021 94 -39.0021 95 -38.2732 96 -38.2732 97 -38.2732 98 -38.2732 99 -38.5942 100 -38.5942 101 -38.5942 102 -38.5942 103 -38.2951 104 -38.2951 105 -38.2951 106 -38.2951 107 -38.5349 108 -38.5349 109 -38.5349 110 -38.5349 111 -39.1050 112 -39.1050 113 -39.1050 114 -39.1050 115 -38.7815 116 -38.7815 117 -38.7815 118 -38.7815 119 -38.6502 120 -38.6502 121 -38.6502 122 -38.6502 123 -38.5328 124 -38.5328 125 -38.5328 126 -38.5328 127 -38.5946 128 -38.5946 129 -38.7627 130 -38.7627 E-fermi : -0.2849 XC(G=0): -8.5128 alpha+bet : -7.6836 Fermi energy: -0.2848954701 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2698 2.00000 2 -28.2698 2.00000 3 -27.9174 2.00000 4 -27.9173 2.00000 5 -27.8276 2.00000 6 -27.8276 2.00000 7 -27.8216 2.00000 8 -27.8215 2.00000 9 -23.5781 2.00000 10 -23.5694 2.00000 11 -23.5132 2.00000 12 -23.5103 2.00000 13 -23.2914 2.00000 14 -23.2857 2.00000 15 -23.2309 2.00000 16 -23.2265 2.00000 17 -20.1146 2.00000 18 -20.0923 2.00000 19 -20.0483 2.00000 20 -20.0300 2.00000 21 -19.9618 2.00000 22 -19.9380 2.00000 23 -19.9306 2.00000 24 -19.9286 2.00000 25 -19.8699 2.00000 26 -19.8523 2.00000 27 -19.8407 2.00000 28 -19.8406 2.00000 29 -19.7373 2.00000 30 -19.7336 2.00000 31 -19.7145 2.00000 32 -19.7105 2.00000 33 -19.7012 2.00000 34 -19.6860 2.00000 35 -19.6788 2.00000 36 -19.6784 2.00000 37 -19.4444 2.00000 38 -19.4134 2.00000 39 -19.3900 2.00000 40 -19.3893 2.00000 41 -19.3388 2.00000 42 -19.3362 2.00000 43 -19.3304 2.00000 44 -19.3262 2.00000 45 -19.3057 2.00000 46 -19.3006 2.00000 47 -19.2534 2.00000 48 -19.2423 2.00000 49 -19.2212 2.00000 50 -19.1798 2.00000 51 -19.1340 2.00000 52 -19.1250 2.00000 53 -19.1203 2.00000 54 -19.1005 2.00000 55 -19.0508 2.00000 56 -19.0500 2.00000 57 -19.0385 2.00000 58 -19.0241 2.00000 59 -18.9947 2.00000 60 -18.9715 2.00000 61 -18.9358 2.00000 62 -18.9091 2.00000 63 -13.5542 2.00000 64 -13.5529 2.00000 65 -13.0074 2.00000 66 -13.0017 2.00000 67 -12.9513 2.00000 68 -12.9486 2.00000 69 -12.8730 2.00000 70 -12.8699 2.00000 71 -11.7693 2.00000 72 -11.7692 2.00000 73 -11.7691 2.00000 74 -11.7677 2.00000 75 -11.7434 2.00000 76 -11.7433 2.00000 77 -11.4506 2.00000 78 -11.4464 2.00000 79 -11.4205 2.00000 80 -11.4160 2.00000 81 -11.4156 2.00000 82 -11.4122 2.00000 83 -11.3971 2.00000 84 -11.3943 2.00000 85 -11.3697 2.00000 86 -11.3666 2.00000 87 -11.3410 2.00000 88 -11.3370 2.00000 89 -11.3144 2.00000 90 -11.3115 2.00000 91 -11.3106 2.00000 92 -11.3099 2.00000 93 -11.2997 2.00000 94 -11.2979 2.00000 95 -9.6247 2.00000 96 -9.4569 2.00000 97 -9.4192 2.00000 98 -9.2744 2.00000 99 -9.2529 2.00000 100 -9.0387 2.00000 101 -9.0274 2.00000 102 -8.8766 2.00000 103 -8.1518 2.00000 104 -8.0284 2.00000 105 -7.9436 2.00000 106 -7.8962 2.00000 107 -7.8893 2.00000 108 -7.8620 2.00000 109 -7.7951 2.00000 110 -7.7892 2.00000 111 -7.7609 2.00000 112 -7.6824 2.00000 113 -7.6795 2.00000 114 -7.6402 2.00000 115 -7.6322 2.00000 116 -7.6011 2.00000 117 -7.5733 2.00000 118 -7.5458 2.00000 119 -7.5006 2.00000 120 -7.4950 2.00000 121 -7.4392 2.00000 122 -7.3595 2.00000 123 -7.3518 2.00000 124 -7.2397 2.00000 125 -7.1591 2.00000 126 -7.1569 2.00000 127 -7.1244 2.00000 128 -7.0523 2.00000 129 -6.9474 2.00000 130 -6.9075 2.00000 131 -6.8104 2.00000 132 -6.8045 2.00000 133 -6.7658 2.00000 134 -6.7522 2.00000 135 -6.7027 2.00000 136 -6.6654 2.00000 137 -6.5629 2.00000 138 -6.5463 2.00000 139 -6.5453 2.00000 140 -6.4259 2.00000 141 -6.4092 2.00000 142 -6.4019 2.00000 143 -6.2764 2.00000 144 -6.2684 2.00000 145 -6.1184 2.00000 146 -6.1146 2.00000 147 -5.9270 2.00000 148 -5.8875 2.00000 149 -5.5372 2.00000 150 -5.4992 2.00000 151 -5.3647 2.00000 152 -5.3483 2.00000 153 -5.1353 2.00000 154 -5.0856 2.00000 155 -5.0727 2.00000 156 -5.0130 2.00000 157 -5.0120 2.00000 158 -4.8491 2.00000 159 -4.7478 2.00000 160 -4.7296 2.00000 161 -4.7206 2.00000 162 -4.6172 2.00000 163 -4.6065 2.00000 164 -4.5615 2.00000 165 -4.5152 2.00000 166 -4.4877 2.00000 167 -4.3317 2.00000 168 -4.3174 2.00000 169 -3.9692 2.00000 170 -3.8843 2.00000 171 -3.8525 2.00000 172 -3.8145 2.00000 173 -3.7845 2.00000 174 -3.7617 2.00000 175 -3.6790 2.00000 176 -3.6496 2.00000 177 -3.6433 2.00000 178 -3.6106 2.00000 179 -3.5690 2.00000 180 -3.5215 2.00000 181 -3.4330 2.00000 182 -3.4292 2.00000 183 -3.4247 2.00000 184 -3.4044 2.00000 185 -3.3685 2.00000 186 -3.3505 2.00000 187 -3.3206 2.00000 188 -3.2906 2.00000 189 -3.2902 2.00000 190 -3.2650 2.00000 191 -3.2062 2.00000 192 -3.1628 2.00000 193 -3.1431 2.00000 194 -3.1231 2.00000 195 -3.0870 2.00000 196 -3.0141 2.00000 197 -3.0053 2.00000 198 -2.9950 2.00000 199 -2.9751 2.00000 200 -2.9203 2.00000 201 -2.9071 2.00000 202 -2.8312 2.00000 203 -2.7793 2.00000 204 -2.7657 2.00000 205 -2.7601 2.00000 206 -2.7238 2.00000 207 -2.7090 2.00000 208 -2.6934 2.00000 209 -2.5768 2.00000 210 -2.5598 2.00000 211 -2.4698 2.00000 212 -2.4386 2.00000 213 -2.4371 2.00000 214 -2.4241 2.00000 215 -2.3535 2.00000 216 -2.3532 2.00000 217 -2.3395 2.00000 218 -2.2785 2.00000 219 -2.2634 2.00000 220 -2.1859 2.00000 221 -2.1150 2.00000 222 -2.1110 2.00000 223 -2.1008 2.00000 224 -1.9765 2.00000 225 -1.9738 2.00000 226 -1.9610 2.00000 227 -1.9468 2.00000 228 -1.9286 2.00000 229 -1.7206 2.00000 230 -1.7169 2.00000 231 -1.7139 2.00000 232 -1.6959 2.00000 233 -1.6623 2.00000 234 -1.6597 2.00000 235 -1.5879 2.00000 236 -1.5570 2.00000 237 -1.4665 2.00000 238 -1.4574 2.00000 239 -1.4533 2.00000 240 -1.3763 2.00000 241 -1.3457 2.00000 242 -1.3443 2.00000 243 -1.3336 2.00000 244 -1.3308 2.00000 245 -1.3059 2.00000 246 -1.2607 2.00000 247 -1.2520 2.00000 248 -1.2348 2.00000 249 -1.2317 2.00000 250 -1.2050 2.00000 251 -1.1695 2.00000 252 -1.1411 2.00000 253 -1.1401 2.00000 254 -1.1099 2.00000 255 -1.1090 2.00000 256 -1.0940 2.00000 257 -1.0752 2.00000 258 -1.0670 2.00000 259 -1.0598 2.00000 260 -1.0445 2.00000 261 -1.0245 2.00000 262 -1.0190 2.00000 263 -1.0123 2.00000 264 -1.0069 2.00000 265 -1.0059 2.00000 266 -0.9905 2.00000 267 -0.9366 2.00000 268 -0.9273 2.00000 269 -0.9036 2.00000 270 -0.8844 2.00000 271 -0.8431 2.00000 272 -0.8414 2.00000 273 -0.8391 2.00000 274 -0.8166 2.00000 275 -0.7415 2.00000 276 -0.7340 2.00000 277 -0.7288 2.00000 278 -0.7199 2.00000 279 -0.5307 2.00000 280 -0.5206 2.00000 281 4.4201 0.00000 282 5.5548 0.00000 283 5.7290 0.00000 284 6.0478 0.00000 285 6.1579 0.00000 286 6.3165 0.00000 287 6.3826 0.00000 288 6.4364 0.00000 289 6.5811 0.00000 290 6.6844 0.00000 291 6.7792 0.00000 292 6.8781 0.00000 293 6.9411 0.00000 294 6.9624 0.00000 295 7.1098 0.00000 296 7.1176 0.00000 297 7.1390 0.00000 298 7.2148 0.00000 299 7.3424 0.00000 300 7.4300 0.00000 301 7.4475 0.00000 302 7.4554 0.00000 303 7.5252 0.00000 304 7.5430 0.00000 305 7.5479 0.00000 306 7.5736 0.00000 307 7.5800 0.00000 308 7.6910 0.00000 309 7.7173 0.00000 310 7.7475 0.00000 311 7.7848 0.00000 312 7.7905 0.00000 313 7.8174 0.00000 314 7.9065 0.00000 315 7.9121 0.00000 316 7.9133 0.00000 317 7.9515 0.00000 318 7.9593 0.00000 319 7.9838 0.00000 320 8.0227 0.00000 321 8.0349 0.00000 322 8.0656 0.00000 323 8.1034 0.00000 324 8.1675 0.00000 325 8.2187 0.00000 326 8.2201 0.00000 327 8.2266 0.00000 328 8.2628 0.00000 329 8.3319 0.00000 330 8.3674 0.00000 331 8.4094 0.00000 332 8.4501 0.00000 333 8.4581 0.00000 334 8.4671 0.00000 335 8.4903 0.00000 336 8.5312 0.00000 337 8.5549 0.00000 338 8.5699 0.00000 339 8.6659 0.00000 340 8.6835 0.00000 341 8.6896 0.00000 342 8.7146 0.00000 343 8.7335 0.00000 344 8.7599 0.00000 345 8.7649 0.00000 346 8.8219 0.00000 347 8.8486 0.00000 348 8.8838 0.00000 349 8.9035 0.00000 350 8.9931 0.00000 351 8.9937 0.00000 352 9.0015 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2698 2.00000 2 -28.2698 2.00000 3 -27.9174 2.00000 4 -27.9174 2.00000 5 -27.8276 2.00000 6 -27.8276 2.00000 7 -27.8216 2.00000 8 -27.8215 2.00000 9 -23.5774 2.00000 10 -23.5701 2.00000 11 -23.5140 2.00000 12 -23.5095 2.00000 13 -23.2918 2.00000 14 -23.2853 2.00000 15 -23.2305 2.00000 16 -23.2269 2.00000 17 -20.1144 2.00000 18 -20.0918 2.00000 19 -20.0486 2.00000 20 -20.0311 2.00000 21 -19.9590 2.00000 22 -19.9367 2.00000 23 -19.9323 2.00000 24 -19.9294 2.00000 25 -19.8707 2.00000 26 -19.8527 2.00000 27 -19.8414 2.00000 28 -19.8403 2.00000 29 -19.7357 2.00000 30 -19.7350 2.00000 31 -19.7178 2.00000 32 -19.7075 2.00000 33 -19.6993 2.00000 34 -19.6867 2.00000 35 -19.6822 2.00000 36 -19.6755 2.00000 37 -19.4429 2.00000 38 -19.4136 2.00000 39 -19.3912 2.00000 40 -19.3906 2.00000 41 -19.3428 2.00000 42 -19.3321 2.00000 43 -19.3292 2.00000 44 -19.3282 2.00000 45 -19.3057 2.00000 46 -19.2979 2.00000 47 -19.2603 2.00000 48 -19.2388 2.00000 49 -19.2137 2.00000 50 -19.1854 2.00000 51 -19.1331 2.00000 52 -19.1251 2.00000 53 -19.1201 2.00000 54 -19.1009 2.00000 55 -19.0510 2.00000 56 -19.0501 2.00000 57 -19.0390 2.00000 58 -19.0233 2.00000 59 -18.9947 2.00000 60 -18.9713 2.00000 61 -18.9358 2.00000 62 -18.9093 2.00000 63 -13.5536 2.00000 64 -13.5535 2.00000 65 -13.0049 2.00000 66 -13.0044 2.00000 67 -12.9501 2.00000 68 -12.9498 2.00000 69 -12.8715 2.00000 70 -12.8711 2.00000 71 -11.7695 2.00000 72 -11.7691 2.00000 73 -11.7687 2.00000 74 -11.7681 2.00000 75 -11.7434 2.00000 76 -11.7433 2.00000 77 -11.4488 2.00000 78 -11.4487 2.00000 79 -11.4205 2.00000 80 -11.4204 2.00000 81 -11.4109 2.00000 82 -11.4108 2.00000 83 -11.3969 2.00000 84 -11.3966 2.00000 85 -11.3679 2.00000 86 -11.3679 2.00000 87 -11.3390 2.00000 88 -11.3389 2.00000 89 -11.3132 2.00000 90 -11.3129 2.00000 91 -11.3105 2.00000 92 -11.3103 2.00000 93 -11.2987 2.00000 94 -11.2987 2.00000 95 -9.6130 2.00000 96 -9.4888 2.00000 97 -9.4039 2.00000 98 -9.2887 2.00000 99 -9.2100 2.00000 100 -9.0904 2.00000 101 -8.9951 2.00000 102 -8.8826 2.00000 103 -8.1434 2.00000 104 -8.0296 2.00000 105 -7.9791 2.00000 106 -7.8897 2.00000 107 -7.8695 2.00000 108 -7.8567 2.00000 109 -7.7952 2.00000 110 -7.7940 2.00000 111 -7.7356 2.00000 112 -7.7328 2.00000 113 -7.6345 2.00000 114 -7.6326 2.00000 115 -7.6197 2.00000 116 -7.6090 2.00000 117 -7.5749 2.00000 118 -7.5695 2.00000 119 -7.4979 2.00000 120 -7.4899 2.00000 121 -7.4280 2.00000 122 -7.3758 2.00000 123 -7.3124 2.00000 124 -7.2528 2.00000 125 -7.1893 2.00000 126 -7.1522 2.00000 127 -7.1286 2.00000 128 -7.1233 2.00000 129 -6.8915 2.00000 130 -6.8789 2.00000 131 -6.8404 2.00000 132 -6.8051 2.00000 133 -6.7581 2.00000 134 -6.7129 2.00000 135 -6.7043 2.00000 136 -6.6627 2.00000 137 -6.6003 2.00000 138 -6.5648 2.00000 139 -6.5256 2.00000 140 -6.4242 2.00000 141 -6.4108 2.00000 142 -6.4036 2.00000 143 -6.2724 2.00000 144 -6.2703 2.00000 145 -6.1246 2.00000 146 -6.1063 2.00000 147 -5.9192 2.00000 148 -5.8959 2.00000 149 -5.5247 2.00000 150 -5.5074 2.00000 151 -5.3845 2.00000 152 -5.3448 2.00000 153 -5.1139 2.00000 154 -5.0987 2.00000 155 -5.0745 2.00000 156 -5.0255 2.00000 157 -4.9360 2.00000 158 -4.9068 2.00000 159 -4.7510 2.00000 160 -4.7465 2.00000 161 -4.6554 2.00000 162 -4.6332 2.00000 163 -4.5993 2.00000 164 -4.5810 2.00000 165 -4.5149 2.00000 166 -4.5050 2.00000 167 -4.3390 2.00000 168 -4.3141 2.00000 169 -3.9790 2.00000 170 -3.8984 2.00000 171 -3.8324 2.00000 172 -3.8120 2.00000 173 -3.7825 2.00000 174 -3.7530 2.00000 175 -3.6981 2.00000 176 -3.6884 2.00000 177 -3.6073 2.00000 178 -3.6019 2.00000 179 -3.5748 2.00000 180 -3.5445 2.00000 181 -3.4348 2.00000 182 -3.4276 2.00000 183 -3.4063 2.00000 184 -3.3921 2.00000 185 -3.3485 2.00000 186 -3.3474 2.00000 187 -3.3255 2.00000 188 -3.3177 2.00000 189 -3.2767 2.00000 190 -3.2643 2.00000 191 -3.2167 2.00000 192 -3.1427 2.00000 193 -3.1350 2.00000 194 -3.1087 2.00000 195 -3.0864 2.00000 196 -3.0536 2.00000 197 -3.0479 2.00000 198 -2.9997 2.00000 199 -2.9553 2.00000 200 -2.8993 2.00000 201 -2.8670 2.00000 202 -2.8570 2.00000 203 -2.7665 2.00000 204 -2.7651 2.00000 205 -2.7428 2.00000 206 -2.7289 2.00000 207 -2.7137 2.00000 208 -2.6984 2.00000 209 -2.5857 2.00000 210 -2.5534 2.00000 211 -2.4614 2.00000 212 -2.4586 2.00000 213 -2.4089 2.00000 214 -2.4076 2.00000 215 -2.3674 2.00000 216 -2.3500 2.00000 217 -2.3434 2.00000 218 -2.3183 2.00000 219 -2.2654 2.00000 220 -2.1601 2.00000 221 -2.1291 2.00000 222 -2.1012 2.00000 223 -2.0954 2.00000 224 -1.9831 2.00000 225 -1.9787 2.00000 226 -1.9579 2.00000 227 -1.9510 2.00000 228 -1.9366 2.00000 229 -1.7207 2.00000 230 -1.7174 2.00000 231 -1.6984 2.00000 232 -1.6869 2.00000 233 -1.6779 2.00000 234 -1.6315 2.00000 235 -1.5775 2.00000 236 -1.5770 2.00000 237 -1.4781 2.00000 238 -1.4778 2.00000 239 -1.4351 2.00000 240 -1.3707 2.00000 241 -1.3683 2.00000 242 -1.3451 2.00000 243 -1.3168 2.00000 244 -1.3140 2.00000 245 -1.3031 2.00000 246 -1.2728 2.00000 247 -1.2618 2.00000 248 -1.2490 2.00000 249 -1.2217 2.00000 250 -1.1895 2.00000 251 -1.1792 2.00000 252 -1.1478 2.00000 253 -1.1402 2.00000 254 -1.1378 2.00000 255 -1.1036 2.00000 256 -1.1009 2.00000 257 -1.0885 2.00000 258 -1.0560 2.00000 259 -1.0487 2.00000 260 -1.0333 2.00000 261 -1.0321 2.00000 262 -1.0112 2.00000 263 -1.0015 2.00000 264 -0.9991 2.00000 265 -0.9795 2.00000 266 -0.9627 2.00000 267 -0.9529 2.00000 268 -0.9389 2.00000 269 -0.9138 2.00000 270 -0.8978 2.00000 271 -0.8742 2.00000 272 -0.8420 2.00000 273 -0.8395 2.00000 274 -0.8120 2.00000 275 -0.7574 2.00000 276 -0.7343 2.00000 277 -0.7235 2.00000 278 -0.6850 2.00000 279 -0.5395 2.00000 280 -0.5287 2.00000 281 4.7723 0.00000 282 4.9289 0.00000 283 5.8440 0.00000 284 5.9166 0.00000 285 6.1969 0.00000 286 6.3790 0.00000 287 6.3987 0.00000 288 6.4861 0.00000 289 6.6424 0.00000 290 6.7496 0.00000 291 6.8836 0.00000 292 6.9627 0.00000 293 7.0155 0.00000 294 7.0309 0.00000 295 7.0397 0.00000 296 7.1658 0.00000 297 7.1808 0.00000 298 7.2898 0.00000 299 7.3112 0.00000 300 7.3117 0.00000 301 7.3868 0.00000 302 7.3937 0.00000 303 7.4908 0.00000 304 7.5406 0.00000 305 7.5656 0.00000 306 7.6126 0.00000 307 7.6428 0.00000 308 7.6468 0.00000 309 7.6684 0.00000 310 7.7218 0.00000 311 7.7415 0.00000 312 7.7687 0.00000 313 7.7999 0.00000 314 7.8188 0.00000 315 7.8548 0.00000 316 7.9050 0.00000 317 7.9218 0.00000 318 7.9679 0.00000 319 7.9944 0.00000 320 8.0251 0.00000 321 8.0463 0.00000 322 8.1098 0.00000 323 8.1151 0.00000 324 8.1621 0.00000 325 8.2246 0.00000 326 8.2296 0.00000 327 8.2552 0.00000 328 8.2655 0.00000 329 8.3291 0.00000 330 8.3369 0.00000 331 8.3390 0.00000 332 8.3901 0.00000 333 8.4344 0.00000 334 8.4705 0.00000 335 8.5305 0.00000 336 8.5526 0.00000 337 8.5581 0.00000 338 8.6028 0.00000 339 8.6358 0.00000 340 8.6881 0.00000 341 8.7064 0.00000 342 8.7141 0.00000 343 8.7322 0.00000 344 8.7550 0.00000 345 8.7686 0.00000 346 8.8144 0.00000 347 8.8811 0.00000 348 8.9150 0.00000 349 8.9181 0.00000 350 8.9531 0.00000 351 8.9731 0.00000 352 9.0088 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2698 2.00000 2 -28.2698 2.00000 3 -27.9174 2.00000 4 -27.9173 2.00000 5 -27.8276 2.00000 6 -27.8276 2.00000 7 -27.8216 2.00000 8 -27.8215 2.00000 9 -23.5766 2.00000 10 -23.5709 2.00000 11 -23.5148 2.00000 12 -23.5087 2.00000 13 -23.2922 2.00000 14 -23.2849 2.00000 15 -23.2301 2.00000 16 -23.2273 2.00000 17 -20.1147 2.00000 18 -20.0921 2.00000 19 -20.0482 2.00000 20 -20.0301 2.00000 21 -19.9564 2.00000 22 -19.9376 2.00000 23 -19.9327 2.00000 24 -19.9316 2.00000 25 -19.8719 2.00000 26 -19.8513 2.00000 27 -19.8432 2.00000 28 -19.8391 2.00000 29 -19.7362 2.00000 30 -19.7338 2.00000 31 -19.7202 2.00000 32 -19.7027 2.00000 33 -19.6996 2.00000 34 -19.6904 2.00000 35 -19.6825 2.00000 36 -19.6736 2.00000 37 -19.4415 2.00000 38 -19.4138 2.00000 39 -19.3928 2.00000 40 -19.3907 2.00000 41 -19.3472 2.00000 42 -19.3315 2.00000 43 -19.3275 2.00000 44 -19.3262 2.00000 45 -19.3060 2.00000 46 -19.2960 2.00000 47 -19.2666 2.00000 48 -19.2316 2.00000 49 -19.2093 2.00000 50 -19.1918 2.00000 51 -19.1342 2.00000 52 -19.1253 2.00000 53 -19.1192 2.00000 54 -19.1005 2.00000 55 -19.0510 2.00000 56 -19.0502 2.00000 57 -19.0397 2.00000 58 -19.0225 2.00000 59 -18.9948 2.00000 60 -18.9711 2.00000 61 -18.9357 2.00000 62 -18.9095 2.00000 63 -13.5542 2.00000 64 -13.5530 2.00000 65 -13.0072 2.00000 66 -13.0021 2.00000 67 -12.9508 2.00000 68 -12.9488 2.00000 69 -12.8733 2.00000 70 -12.8695 2.00000 71 -11.7696 2.00000 72 -11.7689 2.00000 73 -11.7687 2.00000 74 -11.7683 2.00000 75 -11.7435 2.00000 76 -11.7432 2.00000 77 -11.4504 2.00000 78 -11.4467 2.00000 79 -11.4202 2.00000 80 -11.4167 2.00000 81 -11.4162 2.00000 82 -11.4116 2.00000 83 -11.3978 2.00000 84 -11.3938 2.00000 85 -11.3694 2.00000 86 -11.3673 2.00000 87 -11.3412 2.00000 88 -11.3368 2.00000 89 -11.3148 2.00000 90 -11.3113 2.00000 91 -11.3109 2.00000 92 -11.3095 2.00000 93 -11.2997 2.00000 94 -11.2980 2.00000 95 -9.6250 2.00000 96 -9.4507 2.00000 97 -9.4102 2.00000 98 -9.2679 2.00000 99 -9.2505 2.00000 100 -9.0723 2.00000 101 -9.0580 2.00000 102 -8.8327 2.00000 103 -8.1453 2.00000 104 -8.0355 2.00000 105 -7.9593 2.00000 106 -7.9069 2.00000 107 -7.8823 2.00000 108 -7.8551 2.00000 109 -7.8070 2.00000 110 -7.7930 2.00000 111 -7.7570 2.00000 112 -7.6630 2.00000 113 -7.6547 2.00000 114 -7.6342 2.00000 115 -7.6340 2.00000 116 -7.6035 2.00000 117 -7.5647 2.00000 118 -7.5550 2.00000 119 -7.4982 2.00000 120 -7.4747 2.00000 121 -7.4245 2.00000 122 -7.4029 2.00000 123 -7.3582 2.00000 124 -7.2579 2.00000 125 -7.1553 2.00000 126 -7.1472 2.00000 127 -7.1306 2.00000 128 -7.0658 2.00000 129 -6.9829 2.00000 130 -6.9162 2.00000 131 -6.7760 2.00000 132 -6.7746 2.00000 133 -6.7667 2.00000 134 -6.7200 2.00000 135 -6.6834 2.00000 136 -6.6786 2.00000 137 -6.6086 2.00000 138 -6.5754 2.00000 139 -6.5281 2.00000 140 -6.4167 2.00000 141 -6.4112 2.00000 142 -6.3967 2.00000 143 -6.2807 2.00000 144 -6.2647 2.00000 145 -6.1339 2.00000 146 -6.0950 2.00000 147 -5.9114 2.00000 148 -5.9044 2.00000 149 -5.5562 2.00000 150 -5.4564 2.00000 151 -5.4064 2.00000 152 -5.3412 2.00000 153 -5.1318 2.00000 154 -5.1079 2.00000 155 -5.0327 2.00000 156 -5.0322 2.00000 157 -4.9636 2.00000 158 -4.8601 2.00000 159 -4.7918 2.00000 160 -4.7406 2.00000 161 -4.6715 2.00000 162 -4.6188 2.00000 163 -4.6031 2.00000 164 -4.5514 2.00000 165 -4.5271 2.00000 166 -4.5132 2.00000 167 -4.3434 2.00000 168 -4.3119 2.00000 169 -3.9945 2.00000 170 -3.8776 2.00000 171 -3.8530 2.00000 172 -3.8119 2.00000 173 -3.7760 2.00000 174 -3.7689 2.00000 175 -3.6775 2.00000 176 -3.6525 2.00000 177 -3.6402 2.00000 178 -3.5893 2.00000 179 -3.5694 2.00000 180 -3.5569 2.00000 181 -3.4627 2.00000 182 -3.4247 2.00000 183 -3.4076 2.00000 184 -3.3914 2.00000 185 -3.3593 2.00000 186 -3.3388 2.00000 187 -3.3238 2.00000 188 -3.3034 2.00000 189 -3.2730 2.00000 190 -3.2565 2.00000 191 -3.2170 2.00000 192 -3.1747 2.00000 193 -3.1431 2.00000 194 -3.1050 2.00000 195 -3.0713 2.00000 196 -3.0431 2.00000 197 -3.0248 2.00000 198 -2.9809 2.00000 199 -2.9691 2.00000 200 -2.8966 2.00000 201 -2.8792 2.00000 202 -2.8279 2.00000 203 -2.7729 2.00000 204 -2.7653 2.00000 205 -2.7644 2.00000 206 -2.7285 2.00000 207 -2.7208 2.00000 208 -2.6842 2.00000 209 -2.5973 2.00000 210 -2.5467 2.00000 211 -2.4870 2.00000 212 -2.4475 2.00000 213 -2.4012 2.00000 214 -2.3948 2.00000 215 -2.3844 2.00000 216 -2.3500 2.00000 217 -2.3471 2.00000 218 -2.2656 2.00000 219 -2.2544 2.00000 220 -2.2016 2.00000 221 -2.1094 2.00000 222 -2.1067 2.00000 223 -2.1036 2.00000 224 -1.9890 2.00000 225 -1.9876 2.00000 226 -1.9741 2.00000 227 -1.9521 2.00000 228 -1.9291 2.00000 229 -1.7182 2.00000 230 -1.7101 2.00000 231 -1.6978 2.00000 232 -1.6890 2.00000 233 -1.6815 2.00000 234 -1.6307 2.00000 235 -1.5802 2.00000 236 -1.5714 2.00000 237 -1.4690 2.00000 238 -1.4658 2.00000 239 -1.4585 2.00000 240 -1.3943 2.00000 241 -1.3745 2.00000 242 -1.3324 2.00000 243 -1.3288 2.00000 244 -1.3223 2.00000 245 -1.2918 2.00000 246 -1.2900 2.00000 247 -1.2416 2.00000 248 -1.2266 2.00000 249 -1.2219 2.00000 250 -1.1944 2.00000 251 -1.1787 2.00000 252 -1.1497 2.00000 253 -1.1489 2.00000 254 -1.1297 2.00000 255 -1.0985 2.00000 256 -1.0802 2.00000 257 -1.0778 2.00000 258 -1.0709 2.00000 259 -1.0590 2.00000 260 -1.0516 2.00000 261 -1.0393 2.00000 262 -1.0346 2.00000 263 -0.9945 2.00000 264 -0.9800 2.00000 265 -0.9740 2.00000 266 -0.9610 2.00000 267 -0.9584 2.00000 268 -0.9249 2.00000 269 -0.8996 2.00000 270 -0.8866 2.00000 271 -0.8837 2.00000 272 -0.8652 2.00000 273 -0.8391 2.00000 274 -0.8135 2.00000 275 -0.7535 2.00000 276 -0.7411 2.00000 277 -0.7214 2.00000 278 -0.6917 2.00000 279 -0.5364 2.00000 280 -0.5222 2.00000 281 4.9647 0.00000 282 5.1215 0.00000 283 5.2048 0.00000 284 5.7317 0.00000 285 6.3170 0.00000 286 6.3701 0.00000 287 6.5897 0.00000 288 6.6619 0.00000 289 6.7574 0.00000 290 6.8264 0.00000 291 6.8484 0.00000 292 6.8968 0.00000 293 7.0165 0.00000 294 7.1166 0.00000 295 7.1194 0.00000 296 7.1331 0.00000 297 7.1598 0.00000 298 7.2159 0.00000 299 7.2470 0.00000 300 7.2916 0.00000 301 7.3468 0.00000 302 7.4925 0.00000 303 7.5071 0.00000 304 7.5477 0.00000 305 7.5899 0.00000 306 7.6270 0.00000 307 7.6548 0.00000 308 7.6679 0.00000 309 7.6730 0.00000 310 7.6889 0.00000 311 7.7635 0.00000 312 7.7672 0.00000 313 7.7849 0.00000 314 7.8250 0.00000 315 7.8329 0.00000 316 7.8863 0.00000 317 7.9048 0.00000 318 7.9100 0.00000 319 7.9109 0.00000 320 8.0180 0.00000 321 8.0288 0.00000 322 8.0634 0.00000 323 8.1649 0.00000 324 8.2036 0.00000 325 8.2088 0.00000 326 8.2339 0.00000 327 8.2459 0.00000 328 8.2566 0.00000 329 8.3521 0.00000 330 8.3841 0.00000 331 8.4042 0.00000 332 8.4398 0.00000 333 8.4515 0.00000 334 8.4984 0.00000 335 8.5054 0.00000 336 8.5075 0.00000 337 8.5456 0.00000 338 8.5619 0.00000 339 8.6101 0.00000 340 8.6202 0.00000 341 8.6530 0.00000 342 8.6577 0.00000 343 8.6932 0.00000 344 8.7897 0.00000 345 8.7986 0.00000 346 8.8004 0.00000 347 8.8150 0.00000 348 8.8444 0.00000 349 8.8757 0.00000 350 8.9458 0.00000 351 8.9730 0.00000 352 8.9778 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2698 2.00000 2 -28.2698 2.00000 3 -27.9174 2.00000 4 -27.9173 2.00000 5 -27.8276 2.00000 6 -27.8276 2.00000 7 -27.8216 2.00000 8 -27.8215 2.00000 9 -23.5779 2.00000 10 -23.5691 2.00000 11 -23.5131 2.00000 12 -23.5102 2.00000 13 -23.2917 2.00000 14 -23.2860 2.00000 15 -23.2311 2.00000 16 -23.2266 2.00000 17 -20.1198 2.00000 18 -20.0885 2.00000 19 -20.0638 2.00000 20 -20.0146 2.00000 21 -19.9575 2.00000 22 -19.9436 2.00000 23 -19.9276 2.00000 24 -19.9264 2.00000 25 -19.8659 2.00000 26 -19.8582 2.00000 27 -19.8391 2.00000 28 -19.8383 2.00000 29 -19.7366 2.00000 30 -19.7333 2.00000 31 -19.7205 2.00000 32 -19.7191 2.00000 33 -19.6997 2.00000 34 -19.6860 2.00000 35 -19.6816 2.00000 36 -19.6669 2.00000 37 -19.4382 2.00000 38 -19.4156 2.00000 39 -19.3903 2.00000 40 -19.3884 2.00000 41 -19.3392 2.00000 42 -19.3363 2.00000 43 -19.3306 2.00000 44 -19.3272 2.00000 45 -19.3047 2.00000 46 -19.2958 2.00000 47 -19.2540 2.00000 48 -19.2405 2.00000 49 -19.2235 2.00000 50 -19.1825 2.00000 51 -19.1322 2.00000 52 -19.1281 2.00000 53 -19.1216 2.00000 54 -19.1009 2.00000 55 -19.0533 2.00000 56 -19.0521 2.00000 57 -19.0386 2.00000 58 -19.0238 2.00000 59 -18.9941 2.00000 60 -18.9709 2.00000 61 -18.9360 2.00000 62 -18.9094 2.00000 63 -13.5561 2.00000 64 -13.5556 2.00000 65 -13.0089 2.00000 66 -13.0035 2.00000 67 -12.9435 2.00000 68 -12.9424 2.00000 69 -12.8735 2.00000 70 -12.8688 2.00000 71 -11.7701 2.00000 72 -11.7695 2.00000 73 -11.7695 2.00000 74 -11.7679 2.00000 75 -11.7457 2.00000 76 -11.7451 2.00000 77 -11.4508 2.00000 78 -11.4468 2.00000 79 -11.4212 2.00000 80 -11.4166 2.00000 81 -11.4155 2.00000 82 -11.4121 2.00000 83 -11.3982 2.00000 84 -11.3949 2.00000 85 -11.3696 2.00000 86 -11.3665 2.00000 87 -11.3413 2.00000 88 -11.3370 2.00000 89 -11.3136 2.00000 90 -11.3117 2.00000 91 -11.3116 2.00000 92 -11.3098 2.00000 93 -11.2999 2.00000 94 -11.2977 2.00000 95 -9.5807 2.00000 96 -9.3955 2.00000 97 -9.3742 2.00000 98 -9.3118 2.00000 99 -9.2036 2.00000 100 -9.1124 2.00000 101 -9.0924 2.00000 102 -8.9337 2.00000 103 -8.1093 2.00000 104 -8.0889 2.00000 105 -8.0260 2.00000 106 -7.8940 2.00000 107 -7.8830 2.00000 108 -7.8614 2.00000 109 -7.7910 2.00000 110 -7.7582 2.00000 111 -7.7533 2.00000 112 -7.6933 2.00000 113 -7.6698 2.00000 114 -7.6544 2.00000 115 -7.6292 2.00000 116 -7.5943 2.00000 117 -7.5691 2.00000 118 -7.5399 2.00000 119 -7.4821 2.00000 120 -7.4762 2.00000 121 -7.4610 2.00000 122 -7.3449 2.00000 123 -7.3440 2.00000 124 -7.2590 2.00000 125 -7.2323 2.00000 126 -7.1404 2.00000 127 -7.0548 2.00000 128 -7.0406 2.00000 129 -6.8970 2.00000 130 -6.8944 2.00000 131 -6.8484 2.00000 132 -6.8047 2.00000 133 -6.7330 2.00000 134 -6.7307 2.00000 135 -6.7036 2.00000 136 -6.6752 2.00000 137 -6.5590 2.00000 138 -6.5294 2.00000 139 -6.5061 2.00000 140 -6.4636 2.00000 141 -6.4485 2.00000 142 -6.3377 2.00000 143 -6.3329 2.00000 144 -6.3010 2.00000 145 -6.1199 2.00000 146 -6.1090 2.00000 147 -5.9224 2.00000 148 -5.8846 2.00000 149 -5.5437 2.00000 150 -5.4751 2.00000 151 -5.3496 2.00000 152 -5.3274 2.00000 153 -5.1637 2.00000 154 -5.0947 2.00000 155 -5.0500 2.00000 156 -5.0256 2.00000 157 -4.9922 2.00000 158 -4.8450 2.00000 159 -4.7494 2.00000 160 -4.7139 2.00000 161 -4.7045 2.00000 162 -4.6622 2.00000 163 -4.6372 2.00000 164 -4.5444 2.00000 165 -4.4917 2.00000 166 -4.4563 2.00000 167 -4.4220 2.00000 168 -4.3947 2.00000 169 -3.9544 2.00000 170 -3.9404 2.00000 171 -3.8899 2.00000 172 -3.7863 2.00000 173 -3.7599 2.00000 174 -3.7385 2.00000 175 -3.6472 2.00000 176 -3.6364 2.00000 177 -3.5599 2.00000 178 -3.4968 2.00000 179 -3.4910 2.00000 180 -3.4811 2.00000 181 -3.4808 2.00000 182 -3.4044 2.00000 183 -3.3807 2.00000 184 -3.3750 2.00000 185 -3.3505 2.00000 186 -3.3392 2.00000 187 -3.3035 2.00000 188 -3.2915 2.00000 189 -3.2911 2.00000 190 -3.2435 2.00000 191 -3.2325 2.00000 192 -3.2147 2.00000 193 -3.1801 2.00000 194 -3.1256 2.00000 195 -3.1117 2.00000 196 -3.0709 2.00000 197 -3.0477 2.00000 198 -3.0379 2.00000 199 -2.9791 2.00000 200 -2.9500 2.00000 201 -2.9059 2.00000 202 -2.8302 2.00000 203 -2.8221 2.00000 204 -2.8101 2.00000 205 -2.7938 2.00000 206 -2.7865 2.00000 207 -2.7170 2.00000 208 -2.7043 2.00000 209 -2.5728 2.00000 210 -2.5576 2.00000 211 -2.4712 2.00000 212 -2.4299 2.00000 213 -2.4231 2.00000 214 -2.4003 2.00000 215 -2.3730 2.00000 216 -2.3589 2.00000 217 -2.3238 2.00000 218 -2.1969 2.00000 219 -2.1901 2.00000 220 -2.1690 2.00000 221 -2.1279 2.00000 222 -2.1069 2.00000 223 -2.0651 2.00000 224 -1.9856 2.00000 225 -1.9646 2.00000 226 -1.9630 2.00000 227 -1.9612 2.00000 228 -1.9536 2.00000 229 -1.7019 2.00000 230 -1.6908 2.00000 231 -1.6875 2.00000 232 -1.6867 2.00000 233 -1.6756 2.00000 234 -1.6522 2.00000 235 -1.5991 2.00000 236 -1.5880 2.00000 237 -1.4989 2.00000 238 -1.4575 2.00000 239 -1.4523 2.00000 240 -1.3726 2.00000 241 -1.3562 2.00000 242 -1.3398 2.00000 243 -1.3281 2.00000 244 -1.3127 2.00000 245 -1.3074 2.00000 246 -1.2749 2.00000 247 -1.2399 2.00000 248 -1.2316 2.00000 249 -1.2282 2.00000 250 -1.1835 2.00000 251 -1.1694 2.00000 252 -1.1415 2.00000 253 -1.1385 2.00000 254 -1.1190 2.00000 255 -1.1094 2.00000 256 -1.0953 2.00000 257 -1.0857 2.00000 258 -1.0833 2.00000 259 -1.0762 2.00000 260 -1.0448 2.00000 261 -1.0370 2.00000 262 -1.0264 2.00000 263 -1.0121 2.00000 264 -1.0053 2.00000 265 -0.9932 2.00000 266 -0.9896 2.00000 267 -0.9458 2.00000 268 -0.9320 2.00000 269 -0.9288 2.00000 270 -0.8958 2.00000 271 -0.8874 2.00000 272 -0.8441 2.00000 273 -0.8393 2.00000 274 -0.8314 2.00000 275 -0.7665 2.00000 276 -0.7327 2.00000 277 -0.7283 2.00000 278 -0.7210 2.00000 279 -0.5345 2.00000 280 -0.5132 2.00000 281 4.9828 0.00000 282 5.2026 0.00000 283 5.9486 0.00000 284 5.9847 0.00000 285 6.0631 0.00000 286 6.1946 0.00000 287 6.3335 0.00000 288 6.5309 0.00000 289 6.5311 0.00000 290 6.5913 0.00000 291 6.7948 0.00000 292 6.8051 0.00000 293 6.8382 0.00000 294 6.9375 0.00000 295 7.0597 0.00000 296 7.0893 0.00000 297 7.1390 0.00000 298 7.1569 0.00000 299 7.1806 0.00000 300 7.3278 0.00000 301 7.3727 0.00000 302 7.4167 0.00000 303 7.4761 0.00000 304 7.5305 0.00000 305 7.5745 0.00000 306 7.5818 0.00000 307 7.6334 0.00000 308 7.6592 0.00000 309 7.7250 0.00000 310 7.7958 0.00000 311 7.8136 0.00000 312 7.8174 0.00000 313 7.8339 0.00000 314 7.8550 0.00000 315 7.8718 0.00000 316 7.9182 0.00000 317 7.9889 0.00000 318 8.0275 0.00000 319 8.0368 0.00000 320 8.0707 0.00000 321 8.1196 0.00000 322 8.1399 0.00000 323 8.1732 0.00000 324 8.1819 0.00000 325 8.2652 0.00000 326 8.2677 0.00000 327 8.2960 0.00000 328 8.3443 0.00000 329 8.3515 0.00000 330 8.3607 0.00000 331 8.3682 0.00000 332 8.4777 0.00000 333 8.5166 0.00000 334 8.5291 0.00000 335 8.5393 0.00000 336 8.5783 0.00000 337 8.5862 0.00000 338 8.6400 0.00000 339 8.6434 0.00000 340 8.6655 0.00000 341 8.6752 0.00000 342 8.7188 0.00000 343 8.7234 0.00000 344 8.7401 0.00000 345 8.8327 0.00000 346 8.8465 0.00000 347 8.8578 0.00000 348 8.8686 0.00000 349 8.9096 0.00000 350 8.9237 0.00000 351 8.9772 0.00000 352 8.9961 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2698 2.00000 2 -28.2698 2.00000 3 -27.9174 2.00000 4 -27.9174 2.00000 5 -27.8276 2.00000 6 -27.8276 2.00000 7 -27.8216 2.00000 8 -27.8216 2.00000 9 -23.5771 2.00000 10 -23.5699 2.00000 11 -23.5139 2.00000 12 -23.5094 2.00000 13 -23.2921 2.00000 14 -23.2856 2.00000 15 -23.2306 2.00000 16 -23.2270 2.00000 17 -20.1195 2.00000 18 -20.0885 2.00000 19 -20.0642 2.00000 20 -20.0148 2.00000 21 -19.9548 2.00000 22 -19.9422 2.00000 23 -19.9296 2.00000 24 -19.9287 2.00000 25 -19.8623 2.00000 26 -19.8585 2.00000 27 -19.8406 2.00000 28 -19.8402 2.00000 29 -19.7353 2.00000 30 -19.7353 2.00000 31 -19.7218 2.00000 32 -19.7174 2.00000 33 -19.6978 2.00000 34 -19.6865 2.00000 35 -19.6839 2.00000 36 -19.6653 2.00000 37 -19.4366 2.00000 38 -19.4156 2.00000 39 -19.3906 2.00000 40 -19.3905 2.00000 41 -19.3430 2.00000 42 -19.3321 2.00000 43 -19.3293 2.00000 44 -19.3290 2.00000 45 -19.3045 2.00000 46 -19.2948 2.00000 47 -19.2602 2.00000 48 -19.2361 2.00000 49 -19.2164 2.00000 50 -19.1882 2.00000 51 -19.1326 2.00000 52 -19.1276 2.00000 53 -19.1222 2.00000 54 -19.1003 2.00000 55 -19.0531 2.00000 56 -19.0525 2.00000 57 -19.0391 2.00000 58 -19.0231 2.00000 59 -18.9941 2.00000 60 -18.9707 2.00000 61 -18.9359 2.00000 62 -18.9097 2.00000 63 -13.5559 2.00000 64 -13.5558 2.00000 65 -13.0065 2.00000 66 -13.0061 2.00000 67 -12.9431 2.00000 68 -12.9428 2.00000 69 -12.8711 2.00000 70 -12.8710 2.00000 71 -11.7701 2.00000 72 -11.7699 2.00000 73 -11.7688 2.00000 74 -11.7683 2.00000 75 -11.7455 2.00000 76 -11.7453 2.00000 77 -11.4491 2.00000 78 -11.4490 2.00000 79 -11.4209 2.00000 80 -11.4206 2.00000 81 -11.4110 2.00000 82 -11.4109 2.00000 83 -11.3978 2.00000 84 -11.3975 2.00000 85 -11.3679 2.00000 86 -11.3679 2.00000 87 -11.3391 2.00000 88 -11.3390 2.00000 89 -11.3127 2.00000 90 -11.3124 2.00000 91 -11.3111 2.00000 92 -11.3109 2.00000 93 -11.2987 2.00000 94 -11.2986 2.00000 95 -9.5806 2.00000 96 -9.3949 2.00000 97 -9.3733 2.00000 98 -9.3049 2.00000 99 -9.2054 2.00000 100 -9.1206 2.00000 101 -9.0951 2.00000 102 -8.9289 2.00000 103 -8.1095 2.00000 104 -8.0871 2.00000 105 -8.0279 2.00000 106 -7.8992 2.00000 107 -7.8875 2.00000 108 -7.8356 2.00000 109 -7.7946 2.00000 110 -7.7623 2.00000 111 -7.7515 2.00000 112 -7.7424 2.00000 113 -7.6796 2.00000 114 -7.6192 2.00000 115 -7.6044 2.00000 116 -7.5842 2.00000 117 -7.5644 2.00000 118 -7.5610 2.00000 119 -7.4862 2.00000 120 -7.4690 2.00000 121 -7.4501 2.00000 122 -7.3567 2.00000 123 -7.3458 2.00000 124 -7.2596 2.00000 125 -7.2423 2.00000 126 -7.1325 2.00000 127 -7.0562 2.00000 128 -7.0383 2.00000 129 -6.9120 2.00000 130 -6.8806 2.00000 131 -6.8466 2.00000 132 -6.8151 2.00000 133 -6.7373 2.00000 134 -6.7125 2.00000 135 -6.7060 2.00000 136 -6.7019 2.00000 137 -6.5461 2.00000 138 -6.5113 2.00000 139 -6.4920 2.00000 140 -6.4851 2.00000 141 -6.4448 2.00000 142 -6.3379 2.00000 143 -6.3219 2.00000 144 -6.3187 2.00000 145 -6.1202 2.00000 146 -6.1072 2.00000 147 -5.9129 2.00000 148 -5.8950 2.00000 149 -5.5202 2.00000 150 -5.4852 2.00000 151 -5.3522 2.00000 152 -5.3472 2.00000 153 -5.1290 2.00000 154 -5.1242 2.00000 155 -5.0664 2.00000 156 -5.0268 2.00000 157 -4.9214 2.00000 158 -4.9073 2.00000 159 -4.7218 2.00000 160 -4.7096 2.00000 161 -4.6999 2.00000 162 -4.6774 2.00000 163 -4.6018 2.00000 164 -4.5941 2.00000 165 -4.4912 2.00000 166 -4.4614 2.00000 167 -4.4269 2.00000 168 -4.3904 2.00000 169 -3.9583 2.00000 170 -3.9489 2.00000 171 -3.8776 2.00000 172 -3.7663 2.00000 173 -3.7625 2.00000 174 -3.7471 2.00000 175 -3.6540 2.00000 176 -3.6265 2.00000 177 -3.5482 2.00000 178 -3.5086 2.00000 179 -3.4973 2.00000 180 -3.4912 2.00000 181 -3.4857 2.00000 182 -3.3929 2.00000 183 -3.3819 2.00000 184 -3.3799 2.00000 185 -3.3555 2.00000 186 -3.3239 2.00000 187 -3.3219 2.00000 188 -3.2897 2.00000 189 -3.2660 2.00000 190 -3.2436 2.00000 191 -3.2305 2.00000 192 -3.2068 2.00000 193 -3.1910 2.00000 194 -3.1029 2.00000 195 -3.1021 2.00000 196 -3.0926 2.00000 197 -3.0350 2.00000 198 -3.0251 2.00000 199 -2.9617 2.00000 200 -2.9538 2.00000 201 -2.9023 2.00000 202 -2.8934 2.00000 203 -2.8310 2.00000 204 -2.8105 2.00000 205 -2.7903 2.00000 206 -2.7660 2.00000 207 -2.7224 2.00000 208 -2.7132 2.00000 209 -2.5672 2.00000 210 -2.5379 2.00000 211 -2.4662 2.00000 212 -2.4396 2.00000 213 -2.4119 2.00000 214 -2.4028 2.00000 215 -2.3783 2.00000 216 -2.3494 2.00000 217 -2.3310 2.00000 218 -2.2205 2.00000 219 -2.2009 2.00000 220 -2.1457 2.00000 221 -2.1201 2.00000 222 -2.1095 2.00000 223 -2.0716 2.00000 224 -1.9830 2.00000 225 -1.9790 2.00000 226 -1.9734 2.00000 227 -1.9667 2.00000 228 -1.9451 2.00000 229 -1.7084 2.00000 230 -1.6884 2.00000 231 -1.6824 2.00000 232 -1.6800 2.00000 233 -1.6687 2.00000 234 -1.6487 2.00000 235 -1.6052 2.00000 236 -1.5755 2.00000 237 -1.5084 2.00000 238 -1.4553 2.00000 239 -1.4537 2.00000 240 -1.3753 2.00000 241 -1.3578 2.00000 242 -1.3384 2.00000 243 -1.3253 2.00000 244 -1.3143 2.00000 245 -1.3019 2.00000 246 -1.2764 2.00000 247 -1.2693 2.00000 248 -1.2298 2.00000 249 -1.2019 2.00000 250 -1.1813 2.00000 251 -1.1718 2.00000 252 -1.1617 2.00000 253 -1.1484 2.00000 254 -1.1382 2.00000 255 -1.1281 2.00000 256 -1.0897 2.00000 257 -1.0826 2.00000 258 -1.0576 2.00000 259 -1.0452 2.00000 260 -1.0425 2.00000 261 -1.0173 2.00000 262 -1.0059 2.00000 263 -0.9980 2.00000 264 -0.9973 2.00000 265 -0.9935 2.00000 266 -0.9813 2.00000 267 -0.9791 2.00000 268 -0.9547 2.00000 269 -0.9148 2.00000 270 -0.9035 2.00000 271 -0.8802 2.00000 272 -0.8741 2.00000 273 -0.8338 2.00000 274 -0.8337 2.00000 275 -0.7955 2.00000 276 -0.7398 2.00000 277 -0.7257 2.00000 278 -0.6802 2.00000 279 -0.5361 2.00000 280 -0.5271 2.00000 281 5.1575 0.00000 282 5.4586 0.00000 283 5.5181 0.00000 284 5.6033 0.00000 285 6.1241 0.00000 286 6.1825 0.00000 287 6.3667 0.00000 288 6.5091 0.00000 289 6.5287 0.00000 290 6.6478 0.00000 291 6.8346 0.00000 292 6.8486 0.00000 293 6.9608 0.00000 294 7.0856 0.00000 295 7.1006 0.00000 296 7.1165 0.00000 297 7.1525 0.00000 298 7.2423 0.00000 299 7.2729 0.00000 300 7.2888 0.00000 301 7.3850 0.00000 302 7.4068 0.00000 303 7.4196 0.00000 304 7.5666 0.00000 305 7.5689 0.00000 306 7.5946 0.00000 307 7.6538 0.00000 308 7.6611 0.00000 309 7.6740 0.00000 310 7.7093 0.00000 311 7.7723 0.00000 312 7.8214 0.00000 313 7.8239 0.00000 314 7.8562 0.00000 315 7.9008 0.00000 316 7.9393 0.00000 317 7.9536 0.00000 318 7.9642 0.00000 319 8.0267 0.00000 320 8.0514 0.00000 321 8.0910 0.00000 322 8.1540 0.00000 323 8.1933 0.00000 324 8.1945 0.00000 325 8.2237 0.00000 326 8.2519 0.00000 327 8.2754 0.00000 328 8.2914 0.00000 329 8.3449 0.00000 330 8.3655 0.00000 331 8.3977 0.00000 332 8.3987 0.00000 333 8.4127 0.00000 334 8.4975 0.00000 335 8.5236 0.00000 336 8.5615 0.00000 337 8.5892 0.00000 338 8.6038 0.00000 339 8.6193 0.00000 340 8.6790 0.00000 341 8.7037 0.00000 342 8.7442 0.00000 343 8.7845 0.00000 344 8.8288 0.00000 345 8.8356 0.00000 346 8.8623 0.00000 347 8.8894 0.00000 348 8.9120 0.00000 349 8.9297 0.00000 350 8.9624 0.00000 351 8.9830 0.00000 352 9.0198 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2698 2.00000 2 -28.2698 2.00000 3 -27.9174 2.00000 4 -27.9173 2.00000 5 -27.8276 2.00000 6 -27.8276 2.00000 7 -27.8216 2.00000 8 -27.8215 2.00000 9 -23.5764 2.00000 10 -23.5706 2.00000 11 -23.5147 2.00000 12 -23.5086 2.00000 13 -23.2925 2.00000 14 -23.2852 2.00000 15 -23.2302 2.00000 16 -23.2275 2.00000 17 -20.1197 2.00000 18 -20.0887 2.00000 19 -20.0640 2.00000 20 -20.0136 2.00000 21 -19.9521 2.00000 22 -19.9432 2.00000 23 -19.9344 2.00000 24 -19.9277 2.00000 25 -19.8588 2.00000 26 -19.8584 2.00000 27 -19.8419 2.00000 28 -19.8413 2.00000 29 -19.7366 2.00000 30 -19.7344 2.00000 31 -19.7236 2.00000 32 -19.7150 2.00000 33 -19.6966 2.00000 34 -19.6891 2.00000 35 -19.6843 2.00000 36 -19.6636 2.00000 37 -19.4350 2.00000 38 -19.4158 2.00000 39 -19.3924 2.00000 40 -19.3906 2.00000 41 -19.3475 2.00000 42 -19.3316 2.00000 43 -19.3276 2.00000 44 -19.3271 2.00000 45 -19.3044 2.00000 46 -19.2939 2.00000 47 -19.2660 2.00000 48 -19.2285 2.00000 49 -19.2134 2.00000 50 -19.1919 2.00000 51 -19.1334 2.00000 52 -19.1279 2.00000 53 -19.1228 2.00000 54 -19.0996 2.00000 55 -19.0544 2.00000 56 -19.0514 2.00000 57 -19.0397 2.00000 58 -19.0223 2.00000 59 -18.9941 2.00000 60 -18.9706 2.00000 61 -18.9358 2.00000 62 -18.9099 2.00000 63 -13.5563 2.00000 64 -13.5554 2.00000 65 -13.0086 2.00000 66 -13.0039 2.00000 67 -12.9439 2.00000 68 -12.9418 2.00000 69 -12.8735 2.00000 70 -12.8686 2.00000 71 -11.7701 2.00000 72 -11.7700 2.00000 73 -11.7698 2.00000 74 -11.7673 2.00000 75 -11.7455 2.00000 76 -11.7452 2.00000 77 -11.4507 2.00000 78 -11.4470 2.00000 79 -11.4208 2.00000 80 -11.4173 2.00000 81 -11.4160 2.00000 82 -11.4116 2.00000 83 -11.3990 2.00000 84 -11.3943 2.00000 85 -11.3693 2.00000 86 -11.3672 2.00000 87 -11.3416 2.00000 88 -11.3366 2.00000 89 -11.3138 2.00000 90 -11.3124 2.00000 91 -11.3112 2.00000 92 -11.3096 2.00000 93 -11.2999 2.00000 94 -11.2975 2.00000 95 -9.5803 2.00000 96 -9.3942 2.00000 97 -9.3724 2.00000 98 -9.2972 2.00000 99 -9.2096 2.00000 100 -9.1240 2.00000 101 -9.1015 2.00000 102 -8.9242 2.00000 103 -8.1106 2.00000 104 -8.0859 2.00000 105 -8.0295 2.00000 106 -7.9078 2.00000 107 -7.8737 2.00000 108 -7.8347 2.00000 109 -7.7956 2.00000 110 -7.7955 2.00000 111 -7.7485 2.00000 112 -7.6915 2.00000 113 -7.6845 2.00000 114 -7.6505 2.00000 115 -7.6176 2.00000 116 -7.5819 2.00000 117 -7.5575 2.00000 118 -7.5235 2.00000 119 -7.4871 2.00000 120 -7.4727 2.00000 121 -7.4507 2.00000 122 -7.3794 2.00000 123 -7.3413 2.00000 124 -7.2763 2.00000 125 -7.2290 2.00000 126 -7.1243 2.00000 127 -7.0550 2.00000 128 -7.0251 2.00000 129 -6.9133 2.00000 130 -6.9058 2.00000 131 -6.8407 2.00000 132 -6.7802 2.00000 133 -6.7731 2.00000 134 -6.7636 2.00000 135 -6.6972 2.00000 136 -6.6694 2.00000 137 -6.5249 2.00000 138 -6.5086 2.00000 139 -6.4932 2.00000 140 -6.4903 2.00000 141 -6.4441 2.00000 142 -6.3437 2.00000 143 -6.3368 2.00000 144 -6.3014 2.00000 145 -6.1332 2.00000 146 -6.0910 2.00000 147 -5.9071 2.00000 148 -5.9062 2.00000 149 -5.5370 2.00000 150 -5.4280 2.00000 151 -5.3881 2.00000 152 -5.3442 2.00000 153 -5.1468 2.00000 154 -5.1128 2.00000 155 -5.0701 2.00000 156 -5.0195 2.00000 157 -4.9819 2.00000 158 -4.8406 2.00000 159 -4.7198 2.00000 160 -4.7043 2.00000 161 -4.6984 2.00000 162 -4.6858 2.00000 163 -4.6386 2.00000 164 -4.5757 2.00000 165 -4.4845 2.00000 166 -4.4687 2.00000 167 -4.4248 2.00000 168 -4.3952 2.00000 169 -3.9585 2.00000 170 -3.9413 2.00000 171 -3.8936 2.00000 172 -3.7825 2.00000 173 -3.7599 2.00000 174 -3.7196 2.00000 175 -3.6409 2.00000 176 -3.6124 2.00000 177 -3.5332 2.00000 178 -3.5286 2.00000 179 -3.5147 2.00000 180 -3.5008 2.00000 181 -3.4631 2.00000 182 -3.4263 2.00000 183 -3.3947 2.00000 184 -3.3599 2.00000 185 -3.3196 2.00000 186 -3.3188 2.00000 187 -3.3187 2.00000 188 -3.2828 2.00000 189 -3.2698 2.00000 190 -3.2447 2.00000 191 -3.2416 2.00000 192 -3.2025 2.00000 193 -3.1932 2.00000 194 -3.1235 2.00000 195 -3.1197 2.00000 196 -3.1011 2.00000 197 -3.0330 2.00000 198 -3.0018 2.00000 199 -2.9758 2.00000 200 -2.9402 2.00000 201 -2.8906 2.00000 202 -2.8871 2.00000 203 -2.8420 2.00000 204 -2.8153 2.00000 205 -2.7917 2.00000 206 -2.7463 2.00000 207 -2.7186 2.00000 208 -2.7073 2.00000 209 -2.6026 2.00000 210 -2.5201 2.00000 211 -2.4603 2.00000 212 -2.4465 2.00000 213 -2.4178 2.00000 214 -2.3871 2.00000 215 -2.3757 2.00000 216 -2.3573 2.00000 217 -2.3327 2.00000 218 -2.2090 2.00000 219 -2.1928 2.00000 220 -2.1571 2.00000 221 -2.1283 2.00000 222 -2.1205 2.00000 223 -2.0740 2.00000 224 -2.0051 2.00000 225 -1.9720 2.00000 226 -1.9643 2.00000 227 -1.9619 2.00000 228 -1.9587 2.00000 229 -1.7051 2.00000 230 -1.6935 2.00000 231 -1.6799 2.00000 232 -1.6757 2.00000 233 -1.6570 2.00000 234 -1.6496 2.00000 235 -1.5973 2.00000 236 -1.5754 2.00000 237 -1.4962 2.00000 238 -1.4603 2.00000 239 -1.4506 2.00000 240 -1.4070 2.00000 241 -1.3585 2.00000 242 -1.3432 2.00000 243 -1.3378 2.00000 244 -1.3323 2.00000 245 -1.3092 2.00000 246 -1.2974 2.00000 247 -1.2387 2.00000 248 -1.2336 2.00000 249 -1.1859 2.00000 250 -1.1782 2.00000 251 -1.1714 2.00000 252 -1.1586 2.00000 253 -1.1292 2.00000 254 -1.1094 2.00000 255 -1.0993 2.00000 256 -1.0855 2.00000 257 -1.0788 2.00000 258 -1.0770 2.00000 259 -1.0696 2.00000 260 -1.0512 2.00000 261 -1.0303 2.00000 262 -1.0246 2.00000 263 -1.0082 2.00000 264 -0.9956 2.00000 265 -0.9897 2.00000 266 -0.9717 2.00000 267 -0.9537 2.00000 268 -0.9353 2.00000 269 -0.9166 2.00000 270 -0.9056 2.00000 271 -0.8858 2.00000 272 -0.8782 2.00000 273 -0.8347 2.00000 274 -0.8325 2.00000 275 -0.8099 2.00000 276 -0.7494 2.00000 277 -0.7192 2.00000 278 -0.6860 2.00000 279 -0.5269 2.00000 280 -0.5265 2.00000 281 5.2485 0.00000 282 5.4668 0.00000 283 5.6792 0.00000 284 5.7157 0.00000 285 5.7983 0.00000 286 5.9272 0.00000 287 6.1178 0.00000 288 6.4280 0.00000 289 6.7396 0.00000 290 6.7626 0.00000 291 6.8896 0.00000 292 7.0010 0.00000 293 7.0214 0.00000 294 7.0962 0.00000 295 7.1017 0.00000 296 7.1380 0.00000 297 7.1749 0.00000 298 7.2109 0.00000 299 7.2542 0.00000 300 7.3431 0.00000 301 7.3868 0.00000 302 7.4835 0.00000 303 7.5269 0.00000 304 7.5290 0.00000 305 7.5487 0.00000 306 7.6166 0.00000 307 7.6505 0.00000 308 7.6714 0.00000 309 7.6772 0.00000 310 7.7644 0.00000 311 7.7800 0.00000 312 7.7949 0.00000 313 7.7980 0.00000 314 7.8683 0.00000 315 7.8867 0.00000 316 7.9181 0.00000 317 7.9574 0.00000 318 7.9815 0.00000 319 8.0080 0.00000 320 8.0294 0.00000 321 8.0541 0.00000 322 8.0954 0.00000 323 8.1214 0.00000 324 8.1683 0.00000 325 8.1948 0.00000 326 8.2108 0.00000 327 8.2349 0.00000 328 8.2945 0.00000 329 8.3392 0.00000 330 8.3735 0.00000 331 8.3899 0.00000 332 8.4263 0.00000 333 8.4638 0.00000 334 8.5093 0.00000 335 8.5260 0.00000 336 8.5505 0.00000 337 8.5939 0.00000 338 8.6026 0.00000 339 8.6305 0.00000 340 8.6351 0.00000 341 8.6843 0.00000 342 8.6978 0.00000 343 8.7184 0.00000 344 8.8118 0.00000 345 8.8141 0.00000 346 8.9137 0.00000 347 8.9229 0.00000 348 8.9400 0.00000 349 8.9850 0.00000 350 8.9890 0.00000 351 9.0254 0.00000 352 9.0310 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.117 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.553 -0.000 -0.000 -0.000 -0.001 -0.000 -16.804 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.802 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.021 0.000 0.012 0.022 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.065 0.007 0.000 -0.058 0.005 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.186 0.000 0.000 -1.185 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.011 0.065 0.000 3.042 -0.042 0.000 -1.069 0.042 0.000 0.000 0.028 -0.013 -0.005 -0.021 0.007 0.000 -0.042 3.214 0.000 0.042 -1.221 0.000 0.000 -0.016 -0.010 -0.010 0.000 0.000 -1.185 0.000 0.000 1.196 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.012 -0.058 0.000 -1.069 0.042 0.000 1.107 -0.043 0.000 0.000 -0.023 0.013 0.004 0.022 0.005 0.000 0.042 -1.221 0.000 -0.043 1.240 0.000 0.000 0.012 0.009 0.010 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.016 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.004 0.010 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2905938 Edisp (eV): -12.29147 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.14516 1126.14516 1126.14516 Ewald -5141.20023 -8219.05137 -7115.67347 0.00001 -0.00013 388.34507 Hartree 6060.85907 3992.48409 4422.18160 0.00001 0.00000 274.00399 E(xc) -2508.49785 -2513.32502 -2509.46311 0.00003 0.00000 1.11965 Local -9173.24404 -4250.54428 -5558.92477 0.00024 0.00002 -645.85628 n-local -683.62772 -693.21940 -682.76127 0.00279 -0.00297 -2.45543 augment 156.83868 170.78392 155.45915 -0.00074 0.00001 -0.37719 Kinetic 10176.90811 10401.04581 10177.20642 0.06532 -0.00057 -15.79617 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99902 -15.00325 -13.71431 0.00000 -0.00000 0.45415 ------------------------------------------------------------------------------------- Total 0.18217 -0.68434 0.45541 0.00000 0.00000 -0.56221 in kB 0.19035 -0.71508 0.47586 0.00000 0.00000 -0.58746 external pressure = -0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1533.31 direct lattice vectors reciprocal lattice vectors 19.922969897 0.000000000 -0.237316024 0.050251581 -0.062296774 0.004891094 9.961484949 8.026097834 -0.118658012 0.000000000 0.124593547 0.000000000 -0.934399001 0.000000000 9.600106508 0.001242226 0.000000000 0.104286420 length of vectors 19.924383263 12.793103945 9.645472848 0.080187482 0.124593547 0.104293818 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.983E-06 0.549E+02 0.125E+03 -.102E-04 -.552E+02 0.479E+00 -.136E-19 0.331E+00 0.218E-02 0.206E-07 -.204E-03 0.125E+03 -.983E-06 -.549E+02 -.125E+03 0.102E-04 0.552E+02 -.479E+00 0.136E-19 -.331E+00 -.218E-02 -.206E-07 0.204E-03 -.142E+03 -.342E-05 0.635E+02 0.141E+03 0.194E-04 -.637E+02 0.552E+00 0.847E-21 0.180E+00 -.183E-02 -.528E-07 -.560E-02 0.142E+03 0.342E-05 -.635E+02 -.141E+03 -.194E-04 0.637E+02 -.552E+00 -.847E-21 -.180E+00 0.183E-02 0.528E-07 0.560E-02 -.339E+02 -.734E+02 -.647E+02 0.333E+02 0.728E+02 0.652E+02 0.518E+00 0.524E+00 -.373E+00 0.323E-03 -.162E-02 -.358E-03 0.339E+02 -.734E+02 0.647E+02 -.333E+02 0.728E+02 -.652E+02 -.518E+00 0.524E+00 0.373E+00 -.323E-03 -.162E-02 0.358E-03 0.339E+02 0.734E+02 0.647E+02 -.333E+02 -.728E+02 -.652E+02 -.518E+00 -.524E+00 0.373E+00 -.323E-03 0.162E-02 0.358E-03 -.339E+02 0.734E+02 -.647E+02 0.333E+02 -.728E+02 0.652E+02 0.518E+00 -.524E+00 -.373E+00 0.323E-03 0.162E-02 -.358E-03 -.788E-12 0.951E-14 -.225E-11 -.466E-14 -.492E-15 -.271E-13 -.310E-24 0.000E+00 -.414E-24 -.238E-12 0.748E-12 0.115E-11 -.125E-13 0.145E-13 0.218E-13 -.163E-13 -.327E-13 -.261E-13 -.388E-25 0.000E+00 0.000E+00 -.220E-11 -.806E-12 0.703E-13 -.374E-13 -.127E-14 0.172E-14 0.251E-13 -.232E-13 0.105E-13 -.155E-24 0.000E+00 0.414E-24 0.101E-11 0.101E-11 0.118E-11 0.967E-12 0.318E-11 0.229E-11 0.143E-13 0.211E-13 -.922E-14 -.310E-24 0.000E+00 0.414E-24 -.322E-13 -.893E-12 0.734E-12 -.674E+00 0.204E+00 0.111E+01 0.673E+00 -.400E-01 -.143E+01 -.111E-01 -.130E+00 0.298E+00 0.381E-04 -.289E-03 -.724E-03 0.674E+00 0.204E+00 -.111E+01 -.673E+00 -.400E-01 0.143E+01 0.111E-01 -.130E+00 -.298E+00 -.381E-04 -.289E-03 0.724E-03 0.674E+00 -.204E+00 -.111E+01 -.673E+00 0.400E-01 0.143E+01 0.111E-01 0.130E+00 -.298E+00 -.381E-04 0.289E-03 0.724E-03 -.674E+00 -.204E+00 0.111E+01 0.673E+00 0.400E-01 -.143E+01 -.111E-01 0.130E+00 0.298E+00 0.381E-04 0.289E-03 -.724E-03 -.532E+02 0.516E+01 -.597E+01 0.522E+02 -.711E+01 0.653E+01 0.968E+00 0.195E+01 -.606E+00 0.244E-02 -.301E-03 0.303E-04 0.532E+02 0.516E+01 0.597E+01 -.522E+02 -.711E+01 -.653E+01 -.968E+00 0.195E+01 0.606E+00 -.244E-02 -.301E-03 -.303E-04 0.532E+02 -.516E+01 0.597E+01 -.522E+02 0.711E+01 -.653E+01 -.968E+00 -.195E+01 0.606E+00 -.244E-02 0.301E-03 -.303E-04 -.532E+02 -.516E+01 -.597E+01 0.522E+02 0.711E+01 0.653E+01 0.968E+00 -.195E+01 -.606E+00 0.244E-02 0.301E-03 0.303E-04 0.532E+02 -.605E+01 0.106E+02 -.558E+02 0.766E+01 -.106E+02 0.255E+01 -.161E+01 0.113E+00 0.766E-03 0.174E-02 0.152E-03 -.532E+02 -.605E+01 -.106E+02 0.558E+02 0.766E+01 0.106E+02 -.255E+01 -.161E+01 -.113E+00 -.766E-03 0.174E-02 -.151E-03 -.532E+02 0.605E+01 -.106E+02 0.558E+02 -.766E+01 0.106E+02 -.255E+01 0.161E+01 -.113E+00 -.766E-03 -.174E-02 -.152E-03 0.532E+02 0.605E+01 0.106E+02 -.558E+02 -.766E+01 -.106E+02 0.255E+01 0.161E+01 0.113E+00 0.766E-03 -.174E-02 0.151E-03 0.915E+01 -.113E-05 -.550E+02 -.952E+01 0.106E-04 0.552E+02 0.358E+00 0.000E+00 -.233E+00 0.215E-02 -.169E-08 -.693E-02 -.915E+01 0.113E-05 0.550E+02 0.952E+01 -.106E-04 -.552E+02 -.358E+00 0.000E+00 0.233E+00 -.215E-02 0.169E-08 0.693E-02 0.369E+02 -.825E-06 0.725E+02 -.375E+02 0.755E-05 -.729E+02 0.573E+00 0.000E+00 0.436E+00 -.725E-02 -.627E-07 -.112E-01 -.369E+02 0.825E-06 -.725E+02 0.375E+02 -.755E-05 0.729E+02 -.573E+00 0.000E+00 -.436E+00 0.725E-02 0.627E-07 0.112E-01 0.210E+02 -.821E+02 0.314E+02 -.212E+02 0.823E+02 -.319E+02 0.266E+00 -.149E+00 0.416E+00 0.510E-02 -.521E-03 0.346E-02 -.210E+02 -.821E+02 -.314E+02 0.212E+02 0.823E+02 0.319E+02 -.266E+00 -.149E+00 -.416E+00 -.510E-02 -.521E-03 -.346E-02 -.210E+02 0.821E+02 -.314E+02 0.212E+02 -.823E+02 0.319E+02 -.266E+00 0.149E+00 -.416E+00 -.510E-02 0.521E-03 -.346E-02 0.210E+02 0.821E+02 0.314E+02 -.212E+02 -.823E+02 -.319E+02 0.266E+00 0.149E+00 0.416E+00 0.510E-02 0.521E-03 0.346E-02 0.225E+02 -.230E+03 0.101E+03 -.324E+02 0.265E+03 -.122E+03 0.992E+01 -.353E+02 0.203E+02 -.618E-03 0.354E-03 -.219E-02 -.225E+02 -.230E+03 -.101E+03 0.324E+02 0.265E+03 0.122E+03 -.992E+01 -.353E+02 -.203E+02 0.618E-03 0.354E-03 0.219E-02 -.225E+02 0.230E+03 -.101E+03 0.324E+02 -.265E+03 0.122E+03 -.992E+01 0.353E+02 -.203E+02 0.618E-03 -.354E-03 0.219E-02 0.225E+02 0.230E+03 0.101E+03 -.324E+02 -.265E+03 -.122E+03 0.992E+01 0.353E+02 0.203E+02 -.618E-03 -.354E-03 -.219E-02 0.112E+02 0.235E+03 0.112E+03 -.196E+02 -.271E+03 -.134E+03 0.847E+01 0.360E+02 0.223E+02 0.252E-02 0.330E-02 -.381E-02 -.112E+02 0.235E+03 -.112E+03 0.196E+02 -.271E+03 0.134E+03 -.847E+01 0.360E+02 -.223E+02 -.252E-02 0.331E-02 0.381E-02 -.112E+02 -.235E+03 -.112E+03 0.196E+02 0.271E+03 0.134E+03 -.847E+01 -.360E+02 -.223E+02 -.252E-02 -.330E-02 0.381E-02 0.112E+02 -.235E+03 0.112E+03 -.196E+02 0.271E+03 -.134E+03 0.847E+01 -.360E+02 0.223E+02 0.252E-02 -.331E-02 -.381E-02 0.366E+02 0.165E+02 -.235E+03 -.509E+02 -.186E+02 0.276E+03 0.143E+02 0.212E+01 -.410E+02 -.141E-02 -.495E-03 0.316E-02 -.366E+02 0.165E+02 0.235E+03 0.509E+02 -.186E+02 -.276E+03 -.143E+02 0.212E+01 0.410E+02 0.141E-02 -.495E-03 -.316E-02 -.366E+02 -.165E+02 0.235E+03 0.509E+02 0.186E+02 -.276E+03 -.143E+02 -.212E+01 0.410E+02 0.141E-02 0.495E-03 -.316E-02 0.366E+02 -.165E+02 -.235E+03 -.509E+02 0.186E+02 0.276E+03 0.143E+02 -.212E+01 -.410E+02 -.141E-02 0.495E-03 0.316E-02 -.121E+02 -.203E+03 0.981E+02 0.366E+01 0.237E+03 -.114E+03 0.851E+01 -.340E+02 0.162E+02 0.260E-02 -.251E-02 -.215E-02 0.121E+02 -.203E+03 -.981E+02 -.366E+01 0.237E+03 0.114E+03 -.851E+01 -.340E+02 -.162E+02 -.260E-02 -.251E-02 0.215E-02 0.121E+02 0.203E+03 -.981E+02 -.366E+01 -.237E+03 0.114E+03 -.851E+01 0.340E+02 -.162E+02 -.260E-02 0.251E-02 0.215E-02 -.121E+02 0.203E+03 0.981E+02 0.366E+01 -.237E+03 -.114E+03 0.851E+01 0.340E+02 0.162E+02 0.260E-02 0.251E-02 -.215E-02 0.550E+01 0.194E+03 0.104E+03 -.158E+02 -.226E+03 -.119E+03 0.104E+02 0.320E+02 0.159E+02 -.128E-02 0.114E-02 -.127E-02 -.550E+01 0.194E+03 -.104E+03 0.158E+02 -.226E+03 0.119E+03 -.104E+02 0.320E+02 -.159E+02 0.128E-02 0.114E-02 0.127E-02 -.550E+01 -.194E+03 -.104E+03 0.158E+02 0.226E+03 0.119E+03 -.104E+02 -.320E+02 -.159E+02 0.128E-02 -.114E-02 0.127E-02 0.550E+01 -.194E+03 0.104E+03 -.158E+02 0.226E+03 -.119E+03 0.104E+02 -.320E+02 0.159E+02 -.128E-02 -.114E-02 -.127E-02 0.244E+02 -.165E+02 -.225E+03 -.370E+02 0.183E+02 0.264E+03 0.126E+02 -.179E+01 -.390E+02 -.367E-02 0.286E-02 0.389E-02 -.244E+02 -.165E+02 0.225E+03 0.370E+02 0.183E+02 -.264E+03 -.126E+02 -.179E+01 0.390E+02 0.367E-02 0.286E-02 -.389E-02 -.244E+02 0.165E+02 0.225E+03 0.370E+02 -.183E+02 -.264E+03 -.126E+02 0.179E+01 0.390E+02 0.367E-02 -.286E-02 -.389E-02 0.244E+02 0.165E+02 -.225E+03 -.370E+02 -.183E+02 0.264E+03 0.126E+02 0.179E+01 -.390E+02 -.367E-02 -.286E-02 0.389E-02 -.246E+03 -.469E+02 -.132E+02 0.286E+03 0.532E+02 0.173E+02 -.403E+02 -.629E+01 -.409E+01 0.499E-03 0.331E-03 -.106E-02 0.246E+03 -.469E+02 0.132E+02 -.286E+03 0.532E+02 -.173E+02 0.403E+02 -.629E+01 0.409E+01 -.499E-03 0.331E-03 0.106E-02 0.246E+03 0.469E+02 0.132E+02 -.286E+03 -.532E+02 -.173E+02 0.403E+02 0.629E+01 0.409E+01 -.499E-03 -.331E-03 0.106E-02 -.246E+03 0.469E+02 -.132E+02 0.286E+03 -.532E+02 0.173E+02 -.403E+02 0.629E+01 -.409E+01 0.499E-03 -.331E-03 -.106E-02 -.281E+03 0.169E+02 -.144E+01 0.328E+03 -.187E+02 0.255E+01 -.469E+02 0.183E+01 -.116E+01 0.350E-02 -.798E-03 -.298E-02 0.281E+03 0.169E+02 0.144E+01 -.328E+03 -.187E+02 -.255E+01 0.469E+02 0.183E+01 0.116E+01 -.350E-02 -.798E-03 0.298E-02 0.281E+03 -.169E+02 0.144E+01 -.328E+03 0.187E+02 -.255E+01 0.469E+02 -.183E+01 0.116E+01 -.350E-02 0.798E-03 0.298E-02 -.281E+03 -.169E+02 -.144E+01 0.328E+03 0.187E+02 0.255E+01 -.469E+02 -.183E+01 -.116E+01 0.350E-02 0.798E-03 -.298E-02 -.128E+02 -.331E-05 -.124E+03 -.164E+01 0.214E-05 0.918E+02 0.145E+02 0.000E+00 0.322E+02 0.166E-01 -.889E-07 -.694E-02 0.128E+02 0.331E-05 0.124E+03 0.164E+01 -.214E-05 -.918E+02 -.145E+02 0.000E+00 -.322E+02 -.166E-01 0.889E-07 0.694E-02 -.141E+00 0.275E-05 -.111E+03 -.430E+01 -.426E-06 0.776E+02 0.448E+01 0.000E+00 0.329E+02 0.358E-03 0.451E-08 0.780E-03 0.141E+00 -.275E-05 0.111E+03 0.430E+01 0.426E-06 -.776E+02 -.448E+01 0.000E+00 -.329E+02 -.358E-03 -.451E-08 -.780E-03 0.273E+02 0.534E+02 -.184E+01 -.319E+02 -.215E+02 -.824E+01 0.468E+01 -.320E+02 0.101E+02 -.693E-03 -.657E-02 -.498E-02 -.273E+02 0.534E+02 0.184E+01 0.319E+02 -.215E+02 0.824E+01 -.468E+01 -.320E+02 -.101E+02 0.694E-03 -.657E-02 0.498E-02 -.273E+02 -.534E+02 0.184E+01 0.319E+02 0.215E+02 0.824E+01 -.468E+01 0.320E+02 -.101E+02 0.693E-03 0.657E-02 0.498E-02 0.273E+02 -.534E+02 -.184E+01 -.319E+02 0.215E+02 -.824E+01 0.468E+01 0.320E+02 0.101E+02 -.694E-03 0.657E-02 -.498E-02 0.197E+02 -.107E+03 0.156E+03 -.547E+02 0.100E+03 -.174E+03 0.350E+02 0.668E+01 0.184E+02 0.611E-03 -.664E-03 -.202E-02 -.197E+02 -.107E+03 -.156E+03 0.547E+02 0.100E+03 0.174E+03 -.350E+02 0.668E+01 -.184E+02 -.611E-03 -.664E-03 0.202E-02 -.197E+02 0.107E+03 -.156E+03 0.547E+02 -.100E+03 0.174E+03 -.350E+02 -.668E+01 -.184E+02 -.611E-03 0.664E-03 0.202E-02 0.197E+02 0.107E+03 0.156E+03 -.547E+02 -.100E+03 -.174E+03 0.350E+02 -.668E+01 0.184E+02 0.611E-03 0.664E-03 -.202E-02 0.221E+02 0.997E+02 0.123E+03 -.587E+02 -.870E+02 -.127E+03 0.367E+02 -.126E+02 0.399E+01 -.924E-02 -.550E-02 0.750E-02 -.221E+02 0.997E+02 -.123E+03 0.587E+02 -.870E+02 0.127E+03 -.367E+02 -.126E+02 -.399E+01 0.924E-02 -.550E-02 -.750E-02 -.221E+02 -.997E+02 -.123E+03 0.587E+02 0.870E+02 0.127E+03 -.367E+02 0.126E+02 -.399E+01 0.924E-02 0.550E-02 -.750E-02 0.221E+02 -.997E+02 0.123E+03 -.587E+02 0.870E+02 -.127E+03 0.367E+02 0.126E+02 0.399E+01 -.924E-02 0.550E-02 0.750E-02 -.168E+02 0.342E+02 -.287E+02 0.384E+02 -.123E+02 0.419E+02 -.216E+02 -.220E+02 -.132E+02 0.158E-02 0.121E-02 -.269E-02 0.168E+02 0.342E+02 0.287E+02 -.384E+02 -.123E+02 -.419E+02 0.216E+02 -.220E+02 0.132E+02 -.158E-02 0.121E-02 0.269E-02 0.168E+02 -.342E+02 0.287E+02 -.384E+02 0.123E+02 -.419E+02 0.216E+02 0.220E+02 0.132E+02 -.158E-02 -.121E-02 0.269E-02 -.168E+02 -.342E+02 -.287E+02 0.384E+02 0.123E+02 0.419E+02 -.216E+02 0.220E+02 -.132E+02 0.158E-02 -.121E-02 -.269E-02 0.359E+02 0.225E-05 -.531E+02 -.645E+02 -.111E-05 0.302E+02 0.286E+02 0.000E+00 0.228E+02 -.548E-02 0.365E-07 0.100E-01 -.359E+02 -.225E-05 0.531E+02 0.645E+02 0.111E-05 -.302E+02 -.286E+02 0.000E+00 -.228E+02 0.548E-02 -.365E-07 -.100E-01 -.738E+02 0.418E-06 -.359E+02 0.817E+02 0.792E-07 0.372E+02 -.788E+01 0.529E-22 -.131E+01 0.205E-03 0.115E-07 -.487E-03 0.738E+02 -.418E-06 0.359E+02 -.817E+02 -.792E-07 -.372E+02 0.788E+01 -.529E-22 0.131E+01 -.205E-03 -.115E-07 0.487E-03 0.298E+02 0.473E-06 -.952E+02 -.337E+02 0.445E-06 0.103E+03 0.388E+01 -.212E-21 -.757E+01 -.181E-03 0.266E-07 0.571E-03 -.298E+02 -.473E-06 0.952E+02 0.337E+02 -.445E-06 -.103E+03 -.388E+01 0.212E-21 0.757E+01 0.181E-03 -.266E-07 -.571E-03 -.540E+02 0.102E-05 -.390E+02 0.608E+02 0.374E-07 0.419E+02 -.682E+01 0.000E+00 -.282E+01 -.228E-03 0.407E-09 0.155E-03 0.540E+02 -.102E-05 0.390E+02 -.608E+02 -.374E-07 -.419E+02 0.682E+01 0.000E+00 0.282E+01 0.228E-03 -.406E-09 -.155E-03 0.479E+02 -.217E-06 -.901E+02 -.531E+02 0.151E-06 0.968E+02 0.517E+01 -.212E-21 -.668E+01 0.214E-04 -.147E-08 0.228E-03 -.479E+02 0.217E-06 0.901E+02 0.531E+02 -.151E-06 -.968E+02 -.517E+01 0.212E-21 0.668E+01 -.214E-04 0.147E-08 -.228E-03 -.354E+02 0.277E+02 -.492E+02 0.397E+02 -.296E+02 0.544E+02 -.433E+01 0.193E+01 -.519E+01 0.373E-03 -.491E-03 0.579E-03 0.354E+02 0.277E+02 0.492E+02 -.397E+02 -.296E+02 -.544E+02 0.433E+01 0.193E+01 0.519E+01 -.373E-03 -.491E-03 -.579E-03 0.354E+02 -.277E+02 0.492E+02 -.397E+02 0.296E+02 -.544E+02 0.433E+01 -.193E+01 0.519E+01 -.373E-03 0.491E-03 -.579E-03 -.354E+02 -.277E+02 -.492E+02 0.397E+02 0.296E+02 0.544E+02 -.433E+01 -.193E+01 -.519E+01 0.373E-03 0.491E-03 0.579E-03 0.420E+02 0.651E+02 0.193E+02 -.462E+02 -.712E+02 -.211E+02 0.420E+01 0.609E+01 0.187E+01 0.288E-03 -.385E-04 0.405E-04 -.420E+02 0.651E+02 -.193E+02 0.462E+02 -.712E+02 0.211E+02 -.420E+01 0.609E+01 -.187E+01 -.288E-03 -.385E-04 -.405E-04 -.420E+02 -.651E+02 -.193E+02 0.462E+02 0.712E+02 0.211E+02 -.420E+01 -.609E+01 -.187E+01 -.288E-03 0.385E-04 -.405E-04 0.420E+02 -.651E+02 0.193E+02 -.462E+02 0.712E+02 -.211E+02 0.420E+01 -.609E+01 0.187E+01 0.288E-03 0.385E-04 0.405E-04 -.629E+02 -.187E+02 0.467E+02 0.699E+02 0.184E+02 -.503E+02 -.700E+01 0.336E+00 0.357E+01 -.227E-03 -.413E-04 0.389E-04 0.629E+02 -.187E+02 -.467E+02 -.699E+02 0.184E+02 0.503E+02 0.700E+01 0.336E+00 -.357E+01 0.227E-03 -.413E-04 -.389E-04 0.629E+02 0.187E+02 -.467E+02 -.699E+02 -.184E+02 0.503E+02 0.700E+01 -.336E+00 -.357E+01 0.227E-03 0.413E-04 -.389E-04 -.629E+02 0.187E+02 0.467E+02 0.699E+02 -.184E+02 -.503E+02 -.700E+01 -.336E+00 0.357E+01 -.227E-03 0.413E-04 0.389E-04 -.188E+02 -.455E+02 -.243E+02 0.201E+02 0.491E+02 0.312E+02 -.125E+01 -.354E+01 -.691E+01 0.124E-03 -.219E-03 -.448E-03 0.188E+02 -.455E+02 0.243E+02 -.201E+02 0.491E+02 -.312E+02 0.125E+01 -.354E+01 0.691E+01 -.124E-03 -.219E-03 0.448E-03 0.188E+02 0.455E+02 0.243E+02 -.201E+02 -.491E+02 -.312E+02 0.125E+01 0.354E+01 0.691E+01 -.124E-03 0.219E-03 0.448E-03 -.188E+02 0.455E+02 -.243E+02 0.201E+02 -.491E+02 0.312E+02 -.125E+01 0.354E+01 -.691E+01 0.124E-03 0.219E-03 -.448E-03 -.531E+02 0.278E+02 0.659E+02 0.588E+02 -.284E+02 -.720E+02 -.566E+01 0.626E+00 0.616E+01 -.298E-03 -.959E-04 0.647E-03 0.531E+02 0.278E+02 -.659E+02 -.588E+02 -.284E+02 0.720E+02 0.566E+01 0.626E+00 -.616E+01 0.298E-03 -.959E-04 -.647E-03 0.531E+02 -.278E+02 -.659E+02 -.588E+02 0.284E+02 0.720E+02 0.566E+01 -.626E+00 -.616E+01 0.298E-03 0.959E-04 -.647E-03 -.531E+02 -.278E+02 0.659E+02 0.588E+02 0.284E+02 -.720E+02 -.566E+01 -.626E+00 0.616E+01 -.298E-03 0.959E-04 0.647E-03 -.302E+02 0.486E+02 -.231E+02 0.329E+02 -.525E+02 0.296E+02 -.261E+01 0.385E+01 -.644E+01 -.465E-03 0.668E-03 -.537E-03 0.302E+02 0.486E+02 0.231E+02 -.329E+02 -.525E+02 -.296E+02 0.261E+01 0.385E+01 0.644E+01 0.465E-03 0.668E-03 0.537E-03 0.302E+02 -.486E+02 0.231E+02 -.329E+02 0.525E+02 -.296E+02 0.261E+01 -.385E+01 0.644E+01 0.465E-03 -.668E-03 0.537E-03 -.302E+02 -.486E+02 -.231E+02 0.329E+02 0.525E+02 0.296E+02 -.261E+01 -.385E+01 -.644E+01 -.465E-03 -.668E-03 -.537E-03 -.290E+01 0.801E+02 -.243E+01 0.362E+01 -.877E+02 0.177E+01 -.753E+00 0.765E+01 0.656E+00 0.627E-04 0.265E-03 -.127E-03 0.290E+01 0.801E+02 0.243E+01 -.362E+01 -.877E+02 -.177E+01 0.753E+00 0.765E+01 -.656E+00 -.627E-04 0.265E-03 0.127E-03 0.290E+01 -.801E+02 0.243E+01 -.362E+01 0.877E+02 -.177E+01 0.753E+00 -.765E+01 -.656E+00 -.627E-04 -.265E-03 0.127E-03 -.290E+01 -.801E+02 -.243E+01 0.362E+01 0.877E+02 0.177E+01 -.753E+00 -.765E+01 0.656E+00 0.627E-04 -.265E-03 -.127E-03 0.469E+02 -.108E+02 0.215E+02 -.538E+02 0.126E+02 -.253E+02 0.681E+01 -.181E+01 0.383E+01 0.455E-04 0.290E-04 -.273E-03 -.469E+02 -.108E+02 -.215E+02 0.538E+02 0.126E+02 0.253E+02 -.681E+01 -.181E+01 -.383E+01 -.455E-04 0.290E-04 0.273E-03 -.469E+02 0.108E+02 -.215E+02 0.538E+02 -.126E+02 0.253E+02 -.681E+01 0.181E+01 -.383E+01 -.455E-04 -.290E-04 0.273E-03 0.469E+02 0.108E+02 0.215E+02 -.538E+02 -.126E+02 -.253E+02 0.681E+01 0.181E+01 0.383E+01 0.455E-04 -.290E-04 -.273E-03 -.593E+02 -.153E-06 0.157E+02 0.663E+02 -.126E-05 -.182E+02 -.708E+01 0.424E-21 0.248E+01 0.821E-03 -.502E-08 0.180E-03 0.593E+02 0.153E-06 -.157E+02 -.663E+02 0.126E-05 0.182E+02 0.708E+01 -.424E-21 -.248E+01 -.821E-03 0.502E-08 -.180E-03 0.129E+02 -.491E-07 -.802E+02 -.133E+02 -.109E-06 0.885E+02 0.365E+00 0.000E+00 -.815E+01 -.758E-04 -.563E-08 0.143E-03 -.129E+02 0.491E-07 0.802E+02 0.133E+02 0.109E-06 -.885E+02 -.365E+00 0.000E+00 0.815E+01 0.758E-04 0.563E-08 -.143E-03 ----------------------------------------------------------------------------------------------- 0.125E-09 0.211E-09 -.164E-09 0.588E-12 -.244E-12 0.142E-13 -.799E-14 -.142E-13 -.533E-14 -.167E-10 -.191E-10 0.318E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44749 -0.00000 3.87208 -0.005769 0.000000 -0.006411 5.54108 -0.00000 5.49071 0.005769 0.000000 0.006411 2.92632 -0.00000 8.88788 -0.004054 0.000000 0.002024 16.06225 -0.00000 0.47491 0.004054 0.000000 -0.002024 23.03265 4.93312 7.79203 -0.013523 -0.003417 0.008473 15.87889 4.93312 1.33344 0.013523 -0.003417 -0.008473 5.91741 3.09298 1.45210 0.013523 0.003417 -0.008473 13.07116 3.09298 7.91069 -0.013523 0.003417 0.008473 9.49429 -0.00000 4.68140 0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.51354 4.01305 4.74072 0.000000 0.000000 0.000000 14.47503 4.01305 4.62207 0.000000 0.000000 0.000000 19.72893 4.01424 2.13707 -0.010779 0.015413 -0.014537 19.18261 4.01424 6.98841 0.010779 0.015413 0.014537 9.22113 4.01186 7.10707 0.010779 -0.015413 0.014537 9.76744 4.01186 2.25572 -0.010779 -0.015413 -0.014537 21.35409 5.27419 4.71040 0.020345 -0.013027 -0.022902 17.55746 5.27419 4.41508 -0.020345 -0.013027 0.022902 7.59597 2.75190 4.53373 -0.020345 0.013027 0.022902 11.39260 2.75190 4.82906 0.020345 0.013027 -0.022902 17.05938 2.75350 9.27493 -0.012106 -0.007252 0.065502 21.85216 2.75350 -0.14946 0.012106 -0.007252 -0.065502 11.89067 5.27260 -0.03080 0.012106 0.007252 -0.065502 7.09790 5.27260 9.39359 -0.012106 0.007252 0.065502 3.92094 -0.00000 2.54927 -0.005340 0.000000 0.010610 15.06763 -0.00000 6.81352 0.005340 0.000000 -0.010610 2.25571 -0.00000 5.78341 -0.002419 0.000000 0.011699 16.73286 -0.00000 3.57938 0.002419 0.000000 -0.011699 23.45271 6.22950 1.00488 0.013182 0.002008 0.000699 15.45883 6.22950 8.12059 -0.013182 0.002008 -0.000699 5.49735 1.79660 8.23925 -0.013182 -0.002008 -0.000699 13.49122 1.79660 1.12354 0.013182 -0.002008 0.000699 20.45736 3.86427 8.57624 -0.001439 -0.005126 -0.002302 18.45418 3.86427 0.54923 0.001439 -0.005126 0.002302 8.49270 4.16183 0.66789 0.001439 0.005126 0.002302 10.49587 4.16183 8.69490 -0.001439 0.005126 -0.002302 20.95147 4.16759 3.81370 -0.009812 0.022520 -0.000086 17.96007 4.16759 5.31178 0.009812 0.022520 0.000086 7.99858 3.85851 5.43044 0.009812 -0.022520 0.000086 10.98999 3.85851 3.93235 -0.009812 -0.022520 -0.000086 20.77167 5.08356 6.05254 -0.019148 -0.011721 0.037991 18.13987 5.08356 3.07294 0.019148 -0.011721 -0.037991 8.17839 2.94254 3.19160 0.019148 0.011721 -0.037991 10.81018 2.94254 6.17119 -0.019148 0.011721 0.037991 20.90799 6.58962 4.12670 0.028431 -0.020423 -0.014395 18.00355 6.58962 4.99877 -0.028431 -0.020423 0.014395 8.04206 1.43648 5.11743 -0.028431 0.020423 0.014395 10.94651 1.43648 4.24536 0.028431 0.020423 -0.014395 20.39625 1.45237 8.87556 0.018991 0.016843 -0.001195 18.51529 1.45237 0.24991 -0.018991 0.016843 0.001195 8.55380 6.57373 0.36857 -0.018991 -0.016843 0.001195 10.43477 6.57373 8.99422 0.018991 -0.016843 -0.001195 21.31844 2.95717 1.22630 -0.054710 0.020043 0.080003 17.59310 2.95717 7.89917 0.054710 0.020043 -0.080003 7.63162 5.06893 8.01783 0.054710 -0.020043 -0.080003 11.35696 5.06893 1.34496 -0.054710 -0.020043 0.080003 22.84165 5.34529 4.81558 -0.016142 0.014775 -0.007862 16.06989 5.34529 4.30989 0.016142 0.014775 0.007862 6.10841 2.68081 4.42855 0.016142 -0.014775 0.007862 12.88016 2.68081 4.93424 -0.016142 -0.014775 -0.007862 3.39866 2.69221 0.10845 0.026619 -0.001770 -0.020293 15.58991 2.69221 9.25434 -0.026619 -0.001770 0.020293 25.55140 5.33389 9.13568 -0.026619 0.001770 0.020293 13.36014 5.33389 -0.01021 0.026619 0.001770 -0.020293 0.76389 -0.00000 1.92902 0.029166 0.000000 -0.012944 18.22468 -0.00000 7.43377 -0.029166 0.000000 0.012944 10.00816 -0.00000 6.64392 0.039102 0.000000 0.025579 8.98041 -0.00000 2.71887 -0.039102 0.000000 -0.025579 3.65155 2.73912 6.12406 0.015304 -0.036069 0.032022 15.33702 2.73912 3.23873 -0.015304 -0.036069 -0.032022 25.29850 5.28698 3.12007 -0.015304 0.036069 -0.032022 13.61304 5.28698 6.00541 0.015304 0.036069 0.032022 20.45497 5.84149 1.47984 -0.037105 -0.015609 0.009143 18.45657 5.84149 7.64564 0.037105 -0.015609 -0.009143 8.49509 2.18461 7.76429 0.037105 0.015609 -0.009143 10.49348 2.18461 1.59850 -0.037105 0.015609 0.009143 19.83678 2.18369 6.23561 -0.010846 0.028383 -0.020727 19.07476 2.18369 2.88986 0.010846 0.028383 0.020727 9.11328 5.84241 3.00852 0.010846 -0.028383 0.020727 9.87529 5.84241 6.35427 -0.010846 -0.028383 -0.020727 3.61224 3.00269 3.19466 0.028412 -0.061949 0.012219 15.37633 3.00269 6.16813 -0.028412 -0.061949 -0.012219 25.33781 5.02341 6.04948 -0.028412 0.061949 -0.012219 13.57373 5.02341 3.07600 0.028412 0.061949 0.012219 12.28358 -0.00000 7.93599 0.020883 0.000000 -0.034751 6.70499 -0.00000 1.42680 -0.020883 0.000000 0.034751 1.73200 -0.00000 2.10595 -0.025052 0.000000 -0.015468 17.25657 -0.00000 7.25684 0.025052 0.000000 0.015468 0.33214 -0.00000 2.79830 -0.035053 0.000000 0.043970 18.65643 -0.00000 6.56449 0.035053 0.000000 -0.043970 10.92595 -0.00000 7.03924 -0.011588 0.000000 0.016938 8.06262 -0.00000 2.32355 0.011588 0.000000 -0.016938 9.41705 -0.00000 7.41515 0.002398 0.000000 -0.009047 9.57152 -0.00000 1.94764 -0.002398 0.000000 0.009047 4.26694 2.44076 6.86303 -0.016097 0.012739 -0.025790 14.72163 2.44076 2.49976 0.016097 0.012739 0.025790 24.68312 5.58534 2.38110 0.016097 -0.012739 0.025790 14.22843 5.58534 6.74437 -0.016097 -0.012739 -0.025790 3.11877 1.93478 5.89095 0.014511 0.015837 0.005990 15.86980 1.93478 3.47184 -0.014511 0.015837 -0.005990 25.83128 6.09132 3.35318 -0.014511 -0.015837 -0.005990 13.08026 6.09132 5.77229 0.014511 -0.015837 0.005990 21.34569 5.80211 1.05363 0.035321 -0.000103 -0.020114 17.56586 5.80211 8.07185 -0.035321 -0.000103 0.020114 7.60437 2.22399 8.19050 -0.035321 0.000103 0.020114 11.38420 2.22399 1.17229 0.035321 0.000103 -0.020114 20.63394 6.28294 2.34551 -0.005994 0.005394 0.010117 18.27760 6.28294 6.77996 0.005994 0.005394 -0.010117 8.31612 1.74316 6.89862 0.005994 -0.005394 -0.010117 10.67245 1.74316 2.46417 -0.005994 -0.005394 0.010117 20.51148 2.10778 5.53640 0.008652 0.007827 -0.008162 18.40006 2.10778 3.58908 -0.008652 0.007827 0.008162 8.43858 5.91832 3.70774 -0.008652 -0.007827 0.008162 10.55000 5.91832 5.65506 0.008652 -0.007827 -0.008162 20.18512 1.70296 7.02448 0.018183 -0.030217 0.012418 18.72642 1.70296 2.10099 -0.018183 -0.030217 -0.012418 8.76493 6.32314 2.21965 -0.018183 0.030217 -0.012418 10.22364 6.32314 7.14314 0.018183 0.030217 0.012418 3.70027 2.02029 3.10453 -0.002936 0.040768 0.013760 15.28831 2.02029 6.25826 0.002936 0.040768 -0.013760 25.24979 6.00581 6.13960 0.002936 -0.040768 -0.013760 13.66175 6.00581 2.98587 -0.002936 -0.040768 0.013760 22.69571 3.21257 2.48479 -0.026096 0.014163 -0.013143 16.21583 3.21257 6.64068 0.026096 0.014163 0.013143 6.25435 4.81353 6.75934 0.026096 -0.014163 0.013143 12.73422 4.81353 2.60345 -0.026096 -0.014163 -0.013143 13.22965 -0.00000 7.63577 -0.007933 0.000000 -0.009159 5.75892 -0.00000 1.72702 0.007933 0.000000 0.009159 12.26682 -0.00000 8.91629 -0.021357 0.000000 0.014307 6.72175 -0.00000 0.44650 0.021357 0.000000 -0.014307 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8421199521 eV energy without entropy= -689.8421199521 energy(sigma->0) = -689.84211995 d Force = 0.5376859E-04[-0.414E-03, 0.522E-03] d Energy = 0.5139568E-03-0.460E-03 d Force = 0.2379697E+01[ 0.239E+01, 0.237E+01] d Ewald = 0.3064607E+01-0.685E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6810517E-03 (-0.1768614E-01) number of electron 560.0000015 magnetization augmentation part 35.0869470 magnetization free energy = -0.677551318854E+03 energy without entropy= -0.677551318854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.3662895E-03 (-0.3910438E-03) number of electron 560.0000015 magnetization augmentation part 35.0862915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8449 0.8449 free energy = -0.677551685144E+03 energy without entropy= -0.677551685144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1829707E-04 (-0.5839132E-05) number of electron 560.0000015 magnetization augmentation part 35.0860940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4890 1.0228 1.9552 free energy = -0.677551666847E+03 energy without entropy= -0.677551666847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.8125564E-05 (-0.5692563E-05) number of electron 560.0000015 magnetization augmentation part 35.0860940 magnetization free energy = -0.677551658721E+03 energy without entropy= -0.677551658721E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5539 2 -35.5539 3 -35.1848 4 -35.1848 5 -35.0997 6 -35.0997 7 -35.0997 8 -35.0997 9 -39.1555 10 -39.2080 11 -39.0948 12 -39.0948 13 -39.0947 14 -39.0947 15 -39.0947 16 -39.0947 17 -95.1594 18 -95.1594 19 -95.1594 20 -95.1594 21 -94.8837 22 -94.8837 23 -94.8837 24 -94.8837 25 -93.9040 26 -93.9040 27 -93.3755 28 -93.3755 29 -93.2630 30 -93.2630 31 -93.2630 32 -93.2630 33 -74.4443 34 -74.4443 35 -74.4443 36 -74.4443 37 -74.6535 38 -74.6535 39 -74.6535 40 -74.6535 41 -74.6449 42 -74.6449 43 -74.6449 44 -74.6449 45 -74.8403 46 -74.8403 47 -74.8403 48 -74.8403 49 -74.6278 50 -74.6278 51 -74.6278 52 -74.6278 53 -74.5468 54 -74.5467 55 -74.5468 56 -74.5467 57 -74.7288 58 -74.7288 59 -74.7288 60 -74.7288 61 -74.2097 62 -74.2097 63 -74.2097 64 -74.2097 65 -75.2308 66 -75.2308 67 -74.9304 68 -74.9304 69 -75.1344 70 -75.1344 71 -75.1344 72 -75.1344 73 -74.8925 74 -74.8925 75 -74.8925 76 -74.8925 77 -75.3430 78 -75.3430 79 -75.3430 80 -75.3430 81 -75.1734 82 -75.1734 83 -75.1734 84 -75.1734 85 -75.0850 86 -75.0850 87 -38.7439 88 -38.7439 89 -39.1407 90 -39.1407 91 -38.0799 92 -38.0799 93 -39.0021 94 -39.0021 95 -38.2755 96 -38.2755 97 -38.2755 98 -38.2755 99 -38.5955 100 -38.5955 101 -38.5955 102 -38.5955 103 -38.2917 104 -38.2918 105 -38.2917 106 -38.2918 107 -38.5340 108 -38.5340 109 -38.5340 110 -38.5340 111 -39.1054 112 -39.1054 113 -39.1054 114 -39.1054 115 -38.7822 116 -38.7822 117 -38.7822 118 -38.7822 119 -38.6524 120 -38.6524 121 -38.6524 122 -38.6524 123 -38.5306 124 -38.5306 125 -38.5306 126 -38.5306 127 -38.5950 128 -38.5950 129 -38.7626 130 -38.7626 E-fermi : -0.2854 XC(G=0): -8.5127 alpha+bet : -7.6834 Fermi energy: -0.2854188151 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2696 2.00000 2 -28.2696 2.00000 3 -27.9177 2.00000 4 -27.9176 2.00000 5 -27.8277 2.00000 6 -27.8277 2.00000 7 -27.8216 2.00000 8 -27.8215 2.00000 9 -23.5774 2.00000 10 -23.5686 2.00000 11 -23.5125 2.00000 12 -23.5096 2.00000 13 -23.2914 2.00000 14 -23.2857 2.00000 15 -23.2310 2.00000 16 -23.2265 2.00000 17 -20.1152 2.00000 18 -20.0929 2.00000 19 -20.0492 2.00000 20 -20.0307 2.00000 21 -19.9622 2.00000 22 -19.9383 2.00000 23 -19.9311 2.00000 24 -19.9293 2.00000 25 -19.8709 2.00000 26 -19.8532 2.00000 27 -19.8411 2.00000 28 -19.8409 2.00000 29 -19.7386 2.00000 30 -19.7350 2.00000 31 -19.7137 2.00000 32 -19.7092 2.00000 33 -19.7006 2.00000 34 -19.6870 2.00000 35 -19.6791 2.00000 36 -19.6773 2.00000 37 -19.4445 2.00000 38 -19.4137 2.00000 39 -19.3896 2.00000 40 -19.3892 2.00000 41 -19.3391 2.00000 42 -19.3367 2.00000 43 -19.3284 2.00000 44 -19.3240 2.00000 45 -19.3041 2.00000 46 -19.2997 2.00000 47 -19.2533 2.00000 48 -19.2424 2.00000 49 -19.2211 2.00000 50 -19.1798 2.00000 51 -19.1339 2.00000 52 -19.1225 2.00000 53 -19.1178 2.00000 54 -19.0990 2.00000 55 -19.0517 2.00000 56 -19.0503 2.00000 57 -19.0410 2.00000 58 -19.0260 2.00000 59 -18.9953 2.00000 60 -18.9729 2.00000 61 -18.9369 2.00000 62 -18.9108 2.00000 63 -13.5533 2.00000 64 -13.5520 2.00000 65 -13.0076 2.00000 66 -13.0019 2.00000 67 -12.9513 2.00000 68 -12.9486 2.00000 69 -12.8732 2.00000 70 -12.8701 2.00000 71 -11.7692 2.00000 72 -11.7689 2.00000 73 -11.7688 2.00000 74 -11.7675 2.00000 75 -11.7432 2.00000 76 -11.7431 2.00000 77 -11.4509 2.00000 78 -11.4467 2.00000 79 -11.4207 2.00000 80 -11.4163 2.00000 81 -11.4158 2.00000 82 -11.4125 2.00000 83 -11.3973 2.00000 84 -11.3944 2.00000 85 -11.3697 2.00000 86 -11.3666 2.00000 87 -11.3410 2.00000 88 -11.3370 2.00000 89 -11.3145 2.00000 90 -11.3115 2.00000 91 -11.3107 2.00000 92 -11.3100 2.00000 93 -11.2996 2.00000 94 -11.2979 2.00000 95 -9.6246 2.00000 96 -9.4567 2.00000 97 -9.4192 2.00000 98 -9.2747 2.00000 99 -9.2529 2.00000 100 -9.0389 2.00000 101 -9.0279 2.00000 102 -8.8770 2.00000 103 -8.1530 2.00000 104 -8.0292 2.00000 105 -7.9455 2.00000 106 -7.8966 2.00000 107 -7.8907 2.00000 108 -7.8624 2.00000 109 -7.7940 2.00000 110 -7.7895 2.00000 111 -7.7598 2.00000 112 -7.6822 2.00000 113 -7.6801 2.00000 114 -7.6416 2.00000 115 -7.6321 2.00000 116 -7.6006 2.00000 117 -7.5741 2.00000 118 -7.5461 2.00000 119 -7.5015 2.00000 120 -7.4957 2.00000 121 -7.4388 2.00000 122 -7.3590 2.00000 123 -7.3519 2.00000 124 -7.2397 2.00000 125 -7.1592 2.00000 126 -7.1563 2.00000 127 -7.1240 2.00000 128 -7.0525 2.00000 129 -6.9474 2.00000 130 -6.9074 2.00000 131 -6.8104 2.00000 132 -6.8045 2.00000 133 -6.7656 2.00000 134 -6.7525 2.00000 135 -6.7024 2.00000 136 -6.6653 2.00000 137 -6.5629 2.00000 138 -6.5463 2.00000 139 -6.5453 2.00000 140 -6.4259 2.00000 141 -6.4094 2.00000 142 -6.4019 2.00000 143 -6.2765 2.00000 144 -6.2685 2.00000 145 -6.1186 2.00000 146 -6.1148 2.00000 147 -5.9273 2.00000 148 -5.8877 2.00000 149 -5.5371 2.00000 150 -5.4992 2.00000 151 -5.3647 2.00000 152 -5.3485 2.00000 153 -5.1357 2.00000 154 -5.0869 2.00000 155 -5.0733 2.00000 156 -5.0139 2.00000 157 -5.0121 2.00000 158 -4.8493 2.00000 159 -4.7485 2.00000 160 -4.7303 2.00000 161 -4.7212 2.00000 162 -4.6169 2.00000 163 -4.6078 2.00000 164 -4.5624 2.00000 165 -4.5145 2.00000 166 -4.4875 2.00000 167 -4.3311 2.00000 168 -4.3168 2.00000 169 -3.9700 2.00000 170 -3.8847 2.00000 171 -3.8527 2.00000 172 -3.8144 2.00000 173 -3.7843 2.00000 174 -3.7614 2.00000 175 -3.6793 2.00000 176 -3.6507 2.00000 177 -3.6430 2.00000 178 -3.6105 2.00000 179 -3.5689 2.00000 180 -3.5214 2.00000 181 -3.4332 2.00000 182 -3.4293 2.00000 183 -3.4255 2.00000 184 -3.4043 2.00000 185 -3.3682 2.00000 186 -3.3504 2.00000 187 -3.3201 2.00000 188 -3.2905 2.00000 189 -3.2905 2.00000 190 -3.2653 2.00000 191 -3.2057 2.00000 192 -3.1631 2.00000 193 -3.1431 2.00000 194 -3.1231 2.00000 195 -3.0870 2.00000 196 -3.0140 2.00000 197 -3.0059 2.00000 198 -2.9949 2.00000 199 -2.9750 2.00000 200 -2.9205 2.00000 201 -2.9074 2.00000 202 -2.8310 2.00000 203 -2.7788 2.00000 204 -2.7662 2.00000 205 -2.7599 2.00000 206 -2.7248 2.00000 207 -2.7092 2.00000 208 -2.6930 2.00000 209 -2.5774 2.00000 210 -2.5603 2.00000 211 -2.4704 2.00000 212 -2.4390 2.00000 213 -2.4376 2.00000 214 -2.4245 2.00000 215 -2.3547 2.00000 216 -2.3536 2.00000 217 -2.3408 2.00000 218 -2.2785 2.00000 219 -2.2641 2.00000 220 -2.1860 2.00000 221 -2.1149 2.00000 222 -2.1110 2.00000 223 -2.1008 2.00000 224 -1.9767 2.00000 225 -1.9741 2.00000 226 -1.9611 2.00000 227 -1.9469 2.00000 228 -1.9288 2.00000 229 -1.7202 2.00000 230 -1.7166 2.00000 231 -1.7140 2.00000 232 -1.6952 2.00000 233 -1.6616 2.00000 234 -1.6591 2.00000 235 -1.5890 2.00000 236 -1.5571 2.00000 237 -1.4663 2.00000 238 -1.4576 2.00000 239 -1.4537 2.00000 240 -1.3766 2.00000 241 -1.3455 2.00000 242 -1.3443 2.00000 243 -1.3333 2.00000 244 -1.3308 2.00000 245 -1.3057 2.00000 246 -1.2605 2.00000 247 -1.2516 2.00000 248 -1.2347 2.00000 249 -1.2317 2.00000 250 -1.2047 2.00000 251 -1.1694 2.00000 252 -1.1415 2.00000 253 -1.1403 2.00000 254 -1.1098 2.00000 255 -1.1089 2.00000 256 -1.0939 2.00000 257 -1.0753 2.00000 258 -1.0669 2.00000 259 -1.0593 2.00000 260 -1.0446 2.00000 261 -1.0243 2.00000 262 -1.0188 2.00000 263 -1.0124 2.00000 264 -1.0069 2.00000 265 -1.0062 2.00000 266 -0.9904 2.00000 267 -0.9367 2.00000 268 -0.9276 2.00000 269 -0.9038 2.00000 270 -0.8848 2.00000 271 -0.8436 2.00000 272 -0.8417 2.00000 273 -0.8395 2.00000 274 -0.8166 2.00000 275 -0.7419 2.00000 276 -0.7348 2.00000 277 -0.7292 2.00000 278 -0.7203 2.00000 279 -0.5309 2.00000 280 -0.5210 2.00000 281 4.4196 0.00000 282 5.5541 0.00000 283 5.7288 0.00000 284 6.0465 0.00000 285 6.1574 0.00000 286 6.3161 0.00000 287 6.3818 0.00000 288 6.4365 0.00000 289 6.5810 0.00000 290 6.6832 0.00000 291 6.7795 0.00000 292 6.8776 0.00000 293 6.9409 0.00000 294 6.9622 0.00000 295 7.1095 0.00000 296 7.1177 0.00000 297 7.1393 0.00000 298 7.2145 0.00000 299 7.3433 0.00000 300 7.4303 0.00000 301 7.4474 0.00000 302 7.4537 0.00000 303 7.5251 0.00000 304 7.5421 0.00000 305 7.5481 0.00000 306 7.5740 0.00000 307 7.5803 0.00000 308 7.6907 0.00000 309 7.7179 0.00000 310 7.7474 0.00000 311 7.7851 0.00000 312 7.7903 0.00000 313 7.8165 0.00000 314 7.9064 0.00000 315 7.9108 0.00000 316 7.9124 0.00000 317 7.9504 0.00000 318 7.9597 0.00000 319 7.9828 0.00000 320 8.0233 0.00000 321 8.0336 0.00000 322 8.0664 0.00000 323 8.1034 0.00000 324 8.1677 0.00000 325 8.2176 0.00000 326 8.2192 0.00000 327 8.2255 0.00000 328 8.2615 0.00000 329 8.3318 0.00000 330 8.3669 0.00000 331 8.4086 0.00000 332 8.4492 0.00000 333 8.4570 0.00000 334 8.4664 0.00000 335 8.4904 0.00000 336 8.5315 0.00000 337 8.5549 0.00000 338 8.5690 0.00000 339 8.6654 0.00000 340 8.6825 0.00000 341 8.6891 0.00000 342 8.7141 0.00000 343 8.7334 0.00000 344 8.7595 0.00000 345 8.7663 0.00000 346 8.8215 0.00000 347 8.8482 0.00000 348 8.8835 0.00000 349 8.9022 0.00000 350 8.9933 0.00000 351 8.9938 0.00000 352 9.0009 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2696 2.00000 2 -28.2696 2.00000 3 -27.9177 2.00000 4 -27.9177 2.00000 5 -27.8277 2.00000 6 -27.8277 2.00000 7 -27.8216 2.00000 8 -27.8216 2.00000 9 -23.5766 2.00000 10 -23.5694 2.00000 11 -23.5133 2.00000 12 -23.5088 2.00000 13 -23.2918 2.00000 14 -23.2853 2.00000 15 -23.2306 2.00000 16 -23.2270 2.00000 17 -20.1151 2.00000 18 -20.0924 2.00000 19 -20.0495 2.00000 20 -20.0318 2.00000 21 -19.9594 2.00000 22 -19.9370 2.00000 23 -19.9328 2.00000 24 -19.9300 2.00000 25 -19.8717 2.00000 26 -19.8536 2.00000 27 -19.8417 2.00000 28 -19.8406 2.00000 29 -19.7370 2.00000 30 -19.7363 2.00000 31 -19.7171 2.00000 32 -19.7063 2.00000 33 -19.6985 2.00000 34 -19.6870 2.00000 35 -19.6830 2.00000 36 -19.6747 2.00000 37 -19.4430 2.00000 38 -19.4139 2.00000 39 -19.3912 2.00000 40 -19.3901 2.00000 41 -19.3432 2.00000 42 -19.3326 2.00000 43 -19.3270 2.00000 44 -19.3261 2.00000 45 -19.3041 2.00000 46 -19.2970 2.00000 47 -19.2602 2.00000 48 -19.2389 2.00000 49 -19.2137 2.00000 50 -19.1854 2.00000 51 -19.1329 2.00000 52 -19.1227 2.00000 53 -19.1176 2.00000 54 -19.0996 2.00000 55 -19.0518 2.00000 56 -19.0503 2.00000 57 -19.0415 2.00000 58 -19.0252 2.00000 59 -18.9954 2.00000 60 -18.9727 2.00000 61 -18.9369 2.00000 62 -18.9110 2.00000 63 -13.5526 2.00000 64 -13.5526 2.00000 65 -13.0051 2.00000 66 -13.0045 2.00000 67 -12.9501 2.00000 68 -12.9498 2.00000 69 -12.8717 2.00000 70 -12.8713 2.00000 71 -11.7692 2.00000 72 -11.7689 2.00000 73 -11.7685 2.00000 74 -11.7680 2.00000 75 -11.7432 2.00000 76 -11.7431 2.00000 77 -11.4491 2.00000 78 -11.4490 2.00000 79 -11.4207 2.00000 80 -11.4206 2.00000 81 -11.4112 2.00000 82 -11.4111 2.00000 83 -11.3970 2.00000 84 -11.3967 2.00000 85 -11.3680 2.00000 86 -11.3679 2.00000 87 -11.3390 2.00000 88 -11.3389 2.00000 89 -11.3133 2.00000 90 -11.3129 2.00000 91 -11.3106 2.00000 92 -11.3104 2.00000 93 -11.2987 2.00000 94 -11.2987 2.00000 95 -9.6129 2.00000 96 -9.4887 2.00000 97 -9.4039 2.00000 98 -9.2888 2.00000 99 -9.2104 2.00000 100 -9.0907 2.00000 101 -8.9956 2.00000 102 -8.8830 2.00000 103 -8.1445 2.00000 104 -8.0304 2.00000 105 -7.9806 2.00000 106 -7.8911 2.00000 107 -7.8704 2.00000 108 -7.8573 2.00000 109 -7.7947 2.00000 110 -7.7933 2.00000 111 -7.7351 2.00000 112 -7.7325 2.00000 113 -7.6345 2.00000 114 -7.6331 2.00000 115 -7.6208 2.00000 116 -7.6102 2.00000 117 -7.5744 2.00000 118 -7.5692 2.00000 119 -7.4989 2.00000 120 -7.4910 2.00000 121 -7.4276 2.00000 122 -7.3753 2.00000 123 -7.3123 2.00000 124 -7.2527 2.00000 125 -7.1895 2.00000 126 -7.1518 2.00000 127 -7.1282 2.00000 128 -7.1233 2.00000 129 -6.8915 2.00000 130 -6.8786 2.00000 131 -6.8407 2.00000 132 -6.8051 2.00000 133 -6.7579 2.00000 134 -6.7130 2.00000 135 -6.7041 2.00000 136 -6.6626 2.00000 137 -6.6005 2.00000 138 -6.5647 2.00000 139 -6.5256 2.00000 140 -6.4240 2.00000 141 -6.4108 2.00000 142 -6.4041 2.00000 143 -6.2725 2.00000 144 -6.2704 2.00000 145 -6.1248 2.00000 146 -6.1065 2.00000 147 -5.9195 2.00000 148 -5.8961 2.00000 149 -5.5247 2.00000 150 -5.5074 2.00000 151 -5.3845 2.00000 152 -5.3450 2.00000 153 -5.1146 2.00000 154 -5.0991 2.00000 155 -5.0754 2.00000 156 -5.0267 2.00000 157 -4.9361 2.00000 158 -4.9068 2.00000 159 -4.7517 2.00000 160 -4.7473 2.00000 161 -4.6560 2.00000 162 -4.6338 2.00000 163 -4.6001 2.00000 164 -4.5814 2.00000 165 -4.5145 2.00000 166 -4.5046 2.00000 167 -4.3385 2.00000 168 -4.3135 2.00000 169 -3.9798 2.00000 170 -3.8987 2.00000 171 -3.8323 2.00000 172 -3.8120 2.00000 173 -3.7823 2.00000 174 -3.7528 2.00000 175 -3.6982 2.00000 176 -3.6894 2.00000 177 -3.6070 2.00000 178 -3.6019 2.00000 179 -3.5747 2.00000 180 -3.5446 2.00000 181 -3.4349 2.00000 182 -3.4279 2.00000 183 -3.4067 2.00000 184 -3.3920 2.00000 185 -3.3487 2.00000 186 -3.3475 2.00000 187 -3.3253 2.00000 188 -3.3174 2.00000 189 -3.2766 2.00000 190 -3.2645 2.00000 191 -3.2162 2.00000 192 -3.1427 2.00000 193 -3.1350 2.00000 194 -3.1087 2.00000 195 -3.0864 2.00000 196 -3.0537 2.00000 197 -3.0478 2.00000 198 -3.0006 2.00000 199 -2.9555 2.00000 200 -2.8996 2.00000 201 -2.8667 2.00000 202 -2.8568 2.00000 203 -2.7662 2.00000 204 -2.7652 2.00000 205 -2.7433 2.00000 206 -2.7300 2.00000 207 -2.7133 2.00000 208 -2.6981 2.00000 209 -2.5862 2.00000 210 -2.5540 2.00000 211 -2.4620 2.00000 212 -2.4592 2.00000 213 -2.4093 2.00000 214 -2.4080 2.00000 215 -2.3677 2.00000 216 -2.3511 2.00000 217 -2.3447 2.00000 218 -2.3189 2.00000 219 -2.2656 2.00000 220 -2.1603 2.00000 221 -2.1290 2.00000 222 -2.1012 2.00000 223 -2.0954 2.00000 224 -1.9833 2.00000 225 -1.9790 2.00000 226 -1.9578 2.00000 227 -1.9512 2.00000 228 -1.9367 2.00000 229 -1.7203 2.00000 230 -1.7171 2.00000 231 -1.6982 2.00000 232 -1.6863 2.00000 233 -1.6775 2.00000 234 -1.6313 2.00000 235 -1.5783 2.00000 236 -1.5773 2.00000 237 -1.4781 2.00000 238 -1.4780 2.00000 239 -1.4354 2.00000 240 -1.3706 2.00000 241 -1.3686 2.00000 242 -1.3451 2.00000 243 -1.3165 2.00000 244 -1.3138 2.00000 245 -1.3030 2.00000 246 -1.2726 2.00000 247 -1.2616 2.00000 248 -1.2489 2.00000 249 -1.2216 2.00000 250 -1.1896 2.00000 251 -1.1793 2.00000 252 -1.1478 2.00000 253 -1.1402 2.00000 254 -1.1374 2.00000 255 -1.1038 2.00000 256 -1.1008 2.00000 257 -1.0881 2.00000 258 -1.0558 2.00000 259 -1.0485 2.00000 260 -1.0334 2.00000 261 -1.0320 2.00000 262 -1.0112 2.00000 263 -1.0017 2.00000 264 -0.9989 2.00000 265 -0.9794 2.00000 266 -0.9628 2.00000 267 -0.9529 2.00000 268 -0.9395 2.00000 269 -0.9142 2.00000 270 -0.8984 2.00000 271 -0.8746 2.00000 272 -0.8424 2.00000 273 -0.8399 2.00000 274 -0.8120 2.00000 275 -0.7577 2.00000 276 -0.7348 2.00000 277 -0.7239 2.00000 278 -0.6858 2.00000 279 -0.5398 2.00000 280 -0.5290 2.00000 281 4.7713 0.00000 282 4.9288 0.00000 283 5.8437 0.00000 284 5.9158 0.00000 285 6.1956 0.00000 286 6.3781 0.00000 287 6.3984 0.00000 288 6.4862 0.00000 289 6.6423 0.00000 290 6.7492 0.00000 291 6.8829 0.00000 292 6.9625 0.00000 293 7.0148 0.00000 294 7.0310 0.00000 295 7.0398 0.00000 296 7.1662 0.00000 297 7.1806 0.00000 298 7.2895 0.00000 299 7.3111 0.00000 300 7.3114 0.00000 301 7.3865 0.00000 302 7.3936 0.00000 303 7.4909 0.00000 304 7.5408 0.00000 305 7.5654 0.00000 306 7.6118 0.00000 307 7.6426 0.00000 308 7.6463 0.00000 309 7.6685 0.00000 310 7.7219 0.00000 311 7.7412 0.00000 312 7.7687 0.00000 313 7.7994 0.00000 314 7.8183 0.00000 315 7.8542 0.00000 316 7.9048 0.00000 317 7.9218 0.00000 318 7.9672 0.00000 319 7.9944 0.00000 320 8.0241 0.00000 321 8.0458 0.00000 322 8.1087 0.00000 323 8.1147 0.00000 324 8.1619 0.00000 325 8.2247 0.00000 326 8.2294 0.00000 327 8.2541 0.00000 328 8.2651 0.00000 329 8.3285 0.00000 330 8.3371 0.00000 331 8.3379 0.00000 332 8.3901 0.00000 333 8.4336 0.00000 334 8.4705 0.00000 335 8.5285 0.00000 336 8.5527 0.00000 337 8.5581 0.00000 338 8.6034 0.00000 339 8.6348 0.00000 340 8.6877 0.00000 341 8.7061 0.00000 342 8.7135 0.00000 343 8.7318 0.00000 344 8.7547 0.00000 345 8.7676 0.00000 346 8.8141 0.00000 347 8.8807 0.00000 348 8.9140 0.00000 349 8.9178 0.00000 350 8.9530 0.00000 351 8.9729 0.00000 352 9.0077 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2696 2.00000 2 -28.2696 2.00000 3 -27.9177 2.00000 4 -27.9177 2.00000 5 -27.8277 2.00000 6 -27.8277 2.00000 7 -27.8216 2.00000 8 -27.8215 2.00000 9 -23.5759 2.00000 10 -23.5701 2.00000 11 -23.5140 2.00000 12 -23.5080 2.00000 13 -23.2922 2.00000 14 -23.2849 2.00000 15 -23.2302 2.00000 16 -23.2274 2.00000 17 -20.1154 2.00000 18 -20.0926 2.00000 19 -20.0490 2.00000 20 -20.0308 2.00000 21 -19.9567 2.00000 22 -19.9379 2.00000 23 -19.9333 2.00000 24 -19.9322 2.00000 25 -19.8729 2.00000 26 -19.8522 2.00000 27 -19.8436 2.00000 28 -19.8394 2.00000 29 -19.7377 2.00000 30 -19.7351 2.00000 31 -19.7194 2.00000 32 -19.7011 2.00000 33 -19.6989 2.00000 34 -19.6906 2.00000 35 -19.6834 2.00000 36 -19.6729 2.00000 37 -19.4416 2.00000 38 -19.4142 2.00000 39 -19.3929 2.00000 40 -19.3901 2.00000 41 -19.3476 2.00000 42 -19.3295 2.00000 43 -19.3279 2.00000 44 -19.3241 2.00000 45 -19.3043 2.00000 46 -19.2951 2.00000 47 -19.2665 2.00000 48 -19.2317 2.00000 49 -19.2094 2.00000 50 -19.1916 2.00000 51 -19.1340 2.00000 52 -19.1228 2.00000 53 -19.1168 2.00000 54 -19.0992 2.00000 55 -19.0517 2.00000 56 -19.0505 2.00000 57 -19.0421 2.00000 58 -19.0244 2.00000 59 -18.9955 2.00000 60 -18.9725 2.00000 61 -18.9368 2.00000 62 -18.9112 2.00000 63 -13.5532 2.00000 64 -13.5520 2.00000 65 -13.0073 2.00000 66 -13.0023 2.00000 67 -12.9509 2.00000 68 -12.9488 2.00000 69 -12.8735 2.00000 70 -12.8697 2.00000 71 -11.7693 2.00000 72 -11.7686 2.00000 73 -11.7686 2.00000 74 -11.7681 2.00000 75 -11.7433 2.00000 76 -11.7430 2.00000 77 -11.4507 2.00000 78 -11.4470 2.00000 79 -11.4204 2.00000 80 -11.4170 2.00000 81 -11.4164 2.00000 82 -11.4120 2.00000 83 -11.3980 2.00000 84 -11.3939 2.00000 85 -11.3694 2.00000 86 -11.3674 2.00000 87 -11.3412 2.00000 88 -11.3368 2.00000 89 -11.3148 2.00000 90 -11.3114 2.00000 91 -11.3110 2.00000 92 -11.3096 2.00000 93 -11.2997 2.00000 94 -11.2980 2.00000 95 -9.6249 2.00000 96 -9.4505 2.00000 97 -9.4102 2.00000 98 -9.2678 2.00000 99 -9.2509 2.00000 100 -9.0725 2.00000 101 -9.0586 2.00000 102 -8.8331 2.00000 103 -8.1464 2.00000 104 -8.0363 2.00000 105 -7.9612 2.00000 106 -7.9073 2.00000 107 -7.8838 2.00000 108 -7.8555 2.00000 109 -7.8073 2.00000 110 -7.7922 2.00000 111 -7.7554 2.00000 112 -7.6629 2.00000 113 -7.6548 2.00000 114 -7.6355 2.00000 115 -7.6347 2.00000 116 -7.6030 2.00000 117 -7.5658 2.00000 118 -7.5555 2.00000 119 -7.4989 2.00000 120 -7.4757 2.00000 121 -7.4240 2.00000 122 -7.4022 2.00000 123 -7.3581 2.00000 124 -7.2579 2.00000 125 -7.1555 2.00000 126 -7.1467 2.00000 127 -7.1302 2.00000 128 -7.0659 2.00000 129 -6.9830 2.00000 130 -6.9162 2.00000 131 -6.7762 2.00000 132 -6.7745 2.00000 133 -6.7665 2.00000 134 -6.7200 2.00000 135 -6.6833 2.00000 136 -6.6783 2.00000 137 -6.6088 2.00000 138 -6.5755 2.00000 139 -6.5280 2.00000 140 -6.4164 2.00000 141 -6.4112 2.00000 142 -6.3972 2.00000 143 -6.2808 2.00000 144 -6.2648 2.00000 145 -6.1342 2.00000 146 -6.0951 2.00000 147 -5.9117 2.00000 148 -5.9047 2.00000 149 -5.5562 2.00000 150 -5.4565 2.00000 151 -5.4064 2.00000 152 -5.3414 2.00000 153 -5.1322 2.00000 154 -5.1089 2.00000 155 -5.0335 2.00000 156 -5.0332 2.00000 157 -4.9636 2.00000 158 -4.8602 2.00000 159 -4.7926 2.00000 160 -4.7413 2.00000 161 -4.6716 2.00000 162 -4.6201 2.00000 163 -4.6044 2.00000 164 -4.5516 2.00000 165 -4.5266 2.00000 166 -4.5127 2.00000 167 -4.3428 2.00000 168 -4.3112 2.00000 169 -3.9952 2.00000 170 -3.8779 2.00000 171 -3.8532 2.00000 172 -3.8118 2.00000 173 -3.7758 2.00000 174 -3.7689 2.00000 175 -3.6785 2.00000 176 -3.6526 2.00000 177 -3.6399 2.00000 178 -3.5892 2.00000 179 -3.5693 2.00000 180 -3.5570 2.00000 181 -3.4629 2.00000 182 -3.4246 2.00000 183 -3.4081 2.00000 184 -3.3915 2.00000 185 -3.3590 2.00000 186 -3.3389 2.00000 187 -3.3238 2.00000 188 -3.3029 2.00000 189 -3.2735 2.00000 190 -3.2564 2.00000 191 -3.2164 2.00000 192 -3.1750 2.00000 193 -3.1431 2.00000 194 -3.1049 2.00000 195 -3.0713 2.00000 196 -3.0431 2.00000 197 -3.0255 2.00000 198 -2.9812 2.00000 199 -2.9690 2.00000 200 -2.8971 2.00000 201 -2.8787 2.00000 202 -2.8275 2.00000 203 -2.7727 2.00000 204 -2.7655 2.00000 205 -2.7642 2.00000 206 -2.7289 2.00000 207 -2.7218 2.00000 208 -2.6838 2.00000 209 -2.5977 2.00000 210 -2.5475 2.00000 211 -2.4876 2.00000 212 -2.4480 2.00000 213 -2.4015 2.00000 214 -2.3953 2.00000 215 -2.3848 2.00000 216 -2.3513 2.00000 217 -2.3483 2.00000 218 -2.2656 2.00000 219 -2.2552 2.00000 220 -2.2016 2.00000 221 -2.1094 2.00000 222 -2.1067 2.00000 223 -2.1035 2.00000 224 -1.9894 2.00000 225 -1.9878 2.00000 226 -1.9743 2.00000 227 -1.9520 2.00000 228 -1.9293 2.00000 229 -1.7178 2.00000 230 -1.7098 2.00000 231 -1.6981 2.00000 232 -1.6883 2.00000 233 -1.6809 2.00000 234 -1.6305 2.00000 235 -1.5803 2.00000 236 -1.5721 2.00000 237 -1.4692 2.00000 238 -1.4661 2.00000 239 -1.4584 2.00000 240 -1.3944 2.00000 241 -1.3748 2.00000 242 -1.3323 2.00000 243 -1.3285 2.00000 244 -1.3222 2.00000 245 -1.2920 2.00000 246 -1.2897 2.00000 247 -1.2416 2.00000 248 -1.2265 2.00000 249 -1.2215 2.00000 250 -1.1944 2.00000 251 -1.1784 2.00000 252 -1.1498 2.00000 253 -1.1487 2.00000 254 -1.1301 2.00000 255 -1.0983 2.00000 256 -1.0800 2.00000 257 -1.0776 2.00000 258 -1.0710 2.00000 259 -1.0587 2.00000 260 -1.0515 2.00000 261 -1.0391 2.00000 262 -1.0345 2.00000 263 -0.9945 2.00000 264 -0.9798 2.00000 265 -0.9741 2.00000 266 -0.9614 2.00000 267 -0.9585 2.00000 268 -0.9252 2.00000 269 -0.9001 2.00000 270 -0.8871 2.00000 271 -0.8841 2.00000 272 -0.8656 2.00000 273 -0.8395 2.00000 274 -0.8134 2.00000 275 -0.7537 2.00000 276 -0.7415 2.00000 277 -0.7218 2.00000 278 -0.6925 2.00000 279 -0.5367 2.00000 280 -0.5225 2.00000 281 4.9634 0.00000 282 5.1213 0.00000 283 5.2050 0.00000 284 5.7307 0.00000 285 6.3164 0.00000 286 6.3702 0.00000 287 6.5899 0.00000 288 6.6610 0.00000 289 6.7560 0.00000 290 6.8267 0.00000 291 6.8478 0.00000 292 6.8963 0.00000 293 7.0157 0.00000 294 7.1171 0.00000 295 7.1190 0.00000 296 7.1327 0.00000 297 7.1597 0.00000 298 7.2167 0.00000 299 7.2469 0.00000 300 7.2919 0.00000 301 7.3469 0.00000 302 7.4919 0.00000 303 7.5076 0.00000 304 7.5473 0.00000 305 7.5897 0.00000 306 7.6273 0.00000 307 7.6531 0.00000 308 7.6686 0.00000 309 7.6721 0.00000 310 7.6883 0.00000 311 7.7635 0.00000 312 7.7668 0.00000 313 7.7842 0.00000 314 7.8251 0.00000 315 7.8317 0.00000 316 7.8852 0.00000 317 7.9054 0.00000 318 7.9101 0.00000 319 7.9111 0.00000 320 8.0181 0.00000 321 8.0281 0.00000 322 8.0618 0.00000 323 8.1641 0.00000 324 8.2027 0.00000 325 8.2094 0.00000 326 8.2324 0.00000 327 8.2453 0.00000 328 8.2568 0.00000 329 8.3514 0.00000 330 8.3835 0.00000 331 8.4038 0.00000 332 8.4395 0.00000 333 8.4520 0.00000 334 8.4977 0.00000 335 8.5050 0.00000 336 8.5063 0.00000 337 8.5461 0.00000 338 8.5600 0.00000 339 8.6100 0.00000 340 8.6206 0.00000 341 8.6537 0.00000 342 8.6575 0.00000 343 8.6922 0.00000 344 8.7903 0.00000 345 8.7985 0.00000 346 8.7999 0.00000 347 8.8126 0.00000 348 8.8430 0.00000 349 8.8749 0.00000 350 8.9458 0.00000 351 8.9725 0.00000 352 8.9766 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2696 2.00000 2 -28.2696 2.00000 3 -27.9177 2.00000 4 -27.9176 2.00000 5 -27.8277 2.00000 6 -27.8277 2.00000 7 -27.8216 2.00000 8 -27.8215 2.00000 9 -23.5771 2.00000 10 -23.5684 2.00000 11 -23.5124 2.00000 12 -23.5095 2.00000 13 -23.2917 2.00000 14 -23.2861 2.00000 15 -23.2312 2.00000 16 -23.2267 2.00000 17 -20.1204 2.00000 18 -20.0891 2.00000 19 -20.0646 2.00000 20 -20.0154 2.00000 21 -19.9579 2.00000 22 -19.9438 2.00000 23 -19.9281 2.00000 24 -19.9269 2.00000 25 -19.8668 2.00000 26 -19.8591 2.00000 27 -19.8395 2.00000 28 -19.8387 2.00000 29 -19.7380 2.00000 30 -19.7348 2.00000 31 -19.7189 2.00000 32 -19.7183 2.00000 33 -19.6992 2.00000 34 -19.6869 2.00000 35 -19.6826 2.00000 36 -19.6654 2.00000 37 -19.4383 2.00000 38 -19.4160 2.00000 39 -19.3898 2.00000 40 -19.3883 2.00000 41 -19.3394 2.00000 42 -19.3368 2.00000 43 -19.3286 2.00000 44 -19.3249 2.00000 45 -19.3031 2.00000 46 -19.2948 2.00000 47 -19.2540 2.00000 48 -19.2405 2.00000 49 -19.2236 2.00000 50 -19.1827 2.00000 51 -19.1320 2.00000 52 -19.1256 2.00000 53 -19.1191 2.00000 54 -19.0995 2.00000 55 -19.0536 2.00000 56 -19.0529 2.00000 57 -19.0411 2.00000 58 -19.0258 2.00000 59 -18.9948 2.00000 60 -18.9723 2.00000 61 -18.9370 2.00000 62 -18.9111 2.00000 63 -13.5552 2.00000 64 -13.5547 2.00000 65 -13.0090 2.00000 66 -13.0037 2.00000 67 -12.9435 2.00000 68 -12.9424 2.00000 69 -12.8737 2.00000 70 -12.8690 2.00000 71 -11.7698 2.00000 72 -11.7694 2.00000 73 -11.7692 2.00000 74 -11.7678 2.00000 75 -11.7455 2.00000 76 -11.7449 2.00000 77 -11.4511 2.00000 78 -11.4471 2.00000 79 -11.4214 2.00000 80 -11.4170 2.00000 81 -11.4157 2.00000 82 -11.4124 2.00000 83 -11.3984 2.00000 84 -11.3950 2.00000 85 -11.3697 2.00000 86 -11.3665 2.00000 87 -11.3413 2.00000 88 -11.3370 2.00000 89 -11.3137 2.00000 90 -11.3118 2.00000 91 -11.3117 2.00000 92 -11.3099 2.00000 93 -11.2999 2.00000 94 -11.2977 2.00000 95 -9.5806 2.00000 96 -9.3954 2.00000 97 -9.3741 2.00000 98 -9.3121 2.00000 99 -9.2036 2.00000 100 -9.1125 2.00000 101 -9.0930 2.00000 102 -8.9341 2.00000 103 -8.1106 2.00000 104 -8.0896 2.00000 105 -8.0275 2.00000 106 -7.8944 2.00000 107 -7.8833 2.00000 108 -7.8625 2.00000 109 -7.7903 2.00000 110 -7.7593 2.00000 111 -7.7518 2.00000 112 -7.6934 2.00000 113 -7.6690 2.00000 114 -7.6543 2.00000 115 -7.6306 2.00000 116 -7.5950 2.00000 117 -7.5704 2.00000 118 -7.5398 2.00000 119 -7.4828 2.00000 120 -7.4772 2.00000 121 -7.4606 2.00000 122 -7.3443 2.00000 123 -7.3439 2.00000 124 -7.2590 2.00000 125 -7.2324 2.00000 126 -7.1405 2.00000 127 -7.0547 2.00000 128 -7.0403 2.00000 129 -6.8968 2.00000 130 -6.8945 2.00000 131 -6.8486 2.00000 132 -6.8047 2.00000 133 -6.7329 2.00000 134 -6.7303 2.00000 135 -6.7036 2.00000 136 -6.6752 2.00000 137 -6.5591 2.00000 138 -6.5297 2.00000 139 -6.5060 2.00000 140 -6.4636 2.00000 141 -6.4479 2.00000 142 -6.3376 2.00000 143 -6.3332 2.00000 144 -6.3014 2.00000 145 -6.1200 2.00000 146 -6.1092 2.00000 147 -5.9227 2.00000 148 -5.8849 2.00000 149 -5.5436 2.00000 150 -5.4751 2.00000 151 -5.3497 2.00000 152 -5.3275 2.00000 153 -5.1641 2.00000 154 -5.0955 2.00000 155 -5.0507 2.00000 156 -5.0270 2.00000 157 -4.9923 2.00000 158 -4.8451 2.00000 159 -4.7503 2.00000 160 -4.7148 2.00000 161 -4.7055 2.00000 162 -4.6631 2.00000 163 -4.6375 2.00000 164 -4.5446 2.00000 165 -4.4911 2.00000 166 -4.4557 2.00000 167 -4.4213 2.00000 168 -4.3940 2.00000 169 -3.9552 2.00000 170 -3.9406 2.00000 171 -3.8895 2.00000 172 -3.7862 2.00000 173 -3.7598 2.00000 174 -3.7383 2.00000 175 -3.6474 2.00000 176 -3.6371 2.00000 177 -3.5602 2.00000 178 -3.4976 2.00000 179 -3.4916 2.00000 180 -3.4815 2.00000 181 -3.4805 2.00000 182 -3.4046 2.00000 183 -3.3807 2.00000 184 -3.3744 2.00000 185 -3.3501 2.00000 186 -3.3387 2.00000 187 -3.3041 2.00000 188 -3.2912 2.00000 189 -3.2905 2.00000 190 -3.2432 2.00000 191 -3.2327 2.00000 192 -3.2147 2.00000 193 -3.1803 2.00000 194 -3.1260 2.00000 195 -3.1117 2.00000 196 -3.0709 2.00000 197 -3.0480 2.00000 198 -3.0380 2.00000 199 -2.9788 2.00000 200 -2.9508 2.00000 201 -2.9055 2.00000 202 -2.8298 2.00000 203 -2.8220 2.00000 204 -2.8102 2.00000 205 -2.7941 2.00000 206 -2.7864 2.00000 207 -2.7181 2.00000 208 -2.7048 2.00000 209 -2.5734 2.00000 210 -2.5581 2.00000 211 -2.4718 2.00000 212 -2.4304 2.00000 213 -2.4235 2.00000 214 -2.4008 2.00000 215 -2.3731 2.00000 216 -2.3596 2.00000 217 -2.3241 2.00000 218 -2.1977 2.00000 219 -2.1901 2.00000 220 -2.1698 2.00000 221 -2.1278 2.00000 222 -2.1069 2.00000 223 -2.0651 2.00000 224 -1.9858 2.00000 225 -1.9650 2.00000 226 -1.9632 2.00000 227 -1.9616 2.00000 228 -1.9538 2.00000 229 -1.7013 2.00000 230 -1.6901 2.00000 231 -1.6870 2.00000 232 -1.6866 2.00000 233 -1.6750 2.00000 234 -1.6523 2.00000 235 -1.5996 2.00000 236 -1.5885 2.00000 237 -1.4987 2.00000 238 -1.4579 2.00000 239 -1.4523 2.00000 240 -1.3729 2.00000 241 -1.3564 2.00000 242 -1.3398 2.00000 243 -1.3283 2.00000 244 -1.3120 2.00000 245 -1.3072 2.00000 246 -1.2747 2.00000 247 -1.2395 2.00000 248 -1.2318 2.00000 249 -1.2282 2.00000 250 -1.1836 2.00000 251 -1.1690 2.00000 252 -1.1414 2.00000 253 -1.1387 2.00000 254 -1.1188 2.00000 255 -1.1094 2.00000 256 -1.0953 2.00000 257 -1.0857 2.00000 258 -1.0834 2.00000 259 -1.0761 2.00000 260 -1.0449 2.00000 261 -1.0366 2.00000 262 -1.0261 2.00000 263 -1.0119 2.00000 264 -1.0052 2.00000 265 -0.9933 2.00000 266 -0.9893 2.00000 267 -0.9459 2.00000 268 -0.9324 2.00000 269 -0.9292 2.00000 270 -0.8960 2.00000 271 -0.8875 2.00000 272 -0.8446 2.00000 273 -0.8397 2.00000 274 -0.8318 2.00000 275 -0.7671 2.00000 276 -0.7331 2.00000 277 -0.7290 2.00000 278 -0.7215 2.00000 279 -0.5347 2.00000 280 -0.5136 2.00000 281 4.9820 0.00000 282 5.2025 0.00000 283 5.9482 0.00000 284 5.9842 0.00000 285 6.0631 0.00000 286 6.1940 0.00000 287 6.3318 0.00000 288 6.5304 0.00000 289 6.5304 0.00000 290 6.5912 0.00000 291 6.7943 0.00000 292 6.8053 0.00000 293 6.8381 0.00000 294 6.9366 0.00000 295 7.0587 0.00000 296 7.0890 0.00000 297 7.1386 0.00000 298 7.1575 0.00000 299 7.1803 0.00000 300 7.3280 0.00000 301 7.3728 0.00000 302 7.4169 0.00000 303 7.4755 0.00000 304 7.5304 0.00000 305 7.5746 0.00000 306 7.5820 0.00000 307 7.6337 0.00000 308 7.6585 0.00000 309 7.7247 0.00000 310 7.7961 0.00000 311 7.8134 0.00000 312 7.8173 0.00000 313 7.8339 0.00000 314 7.8547 0.00000 315 7.8716 0.00000 316 7.9178 0.00000 317 7.9890 0.00000 318 8.0269 0.00000 319 8.0370 0.00000 320 8.0711 0.00000 321 8.1196 0.00000 322 8.1406 0.00000 323 8.1719 0.00000 324 8.1801 0.00000 325 8.2648 0.00000 326 8.2673 0.00000 327 8.2947 0.00000 328 8.3447 0.00000 329 8.3508 0.00000 330 8.3599 0.00000 331 8.3679 0.00000 332 8.4775 0.00000 333 8.5159 0.00000 334 8.5278 0.00000 335 8.5394 0.00000 336 8.5778 0.00000 337 8.5856 0.00000 338 8.6394 0.00000 339 8.6424 0.00000 340 8.6655 0.00000 341 8.6744 0.00000 342 8.7181 0.00000 343 8.7226 0.00000 344 8.7397 0.00000 345 8.8326 0.00000 346 8.8464 0.00000 347 8.8569 0.00000 348 8.8685 0.00000 349 8.9097 0.00000 350 8.9207 0.00000 351 8.9774 0.00000 352 8.9957 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2696 2.00000 2 -28.2696 2.00000 3 -27.9177 2.00000 4 -27.9177 2.00000 5 -27.8277 2.00000 6 -27.8277 2.00000 7 -27.8216 2.00000 8 -27.8216 2.00000 9 -23.5764 2.00000 10 -23.5691 2.00000 11 -23.5131 2.00000 12 -23.5087 2.00000 13 -23.2922 2.00000 14 -23.2857 2.00000 15 -23.2307 2.00000 16 -23.2271 2.00000 17 -20.1202 2.00000 18 -20.0891 2.00000 19 -20.0650 2.00000 20 -20.0156 2.00000 21 -19.9552 2.00000 22 -19.9425 2.00000 23 -19.9302 2.00000 24 -19.9292 2.00000 25 -19.8632 2.00000 26 -19.8594 2.00000 27 -19.8409 2.00000 28 -19.8406 2.00000 29 -19.7366 2.00000 30 -19.7366 2.00000 31 -19.7211 2.00000 32 -19.7160 2.00000 33 -19.6971 2.00000 34 -19.6873 2.00000 35 -19.6849 2.00000 36 -19.6640 2.00000 37 -19.4366 2.00000 38 -19.4160 2.00000 39 -19.3906 2.00000 40 -19.3899 2.00000 41 -19.3434 2.00000 42 -19.3326 2.00000 43 -19.3271 2.00000 44 -19.3269 2.00000 45 -19.3028 2.00000 46 -19.2938 2.00000 47 -19.2601 2.00000 48 -19.2361 2.00000 49 -19.2165 2.00000 50 -19.1883 2.00000 51 -19.1325 2.00000 52 -19.1251 2.00000 53 -19.1197 2.00000 54 -19.0989 2.00000 55 -19.0540 2.00000 56 -19.0528 2.00000 57 -19.0415 2.00000 58 -19.0250 2.00000 59 -18.9948 2.00000 60 -18.9721 2.00000 61 -18.9370 2.00000 62 -18.9113 2.00000 63 -13.5550 2.00000 64 -13.5548 2.00000 65 -13.0066 2.00000 66 -13.0063 2.00000 67 -12.9431 2.00000 68 -12.9428 2.00000 69 -12.8713 2.00000 70 -12.8712 2.00000 71 -11.7699 2.00000 72 -11.7696 2.00000 73 -11.7686 2.00000 74 -11.7682 2.00000 75 -11.7453 2.00000 76 -11.7451 2.00000 77 -11.4494 2.00000 78 -11.4493 2.00000 79 -11.4211 2.00000 80 -11.4209 2.00000 81 -11.4114 2.00000 82 -11.4113 2.00000 83 -11.3979 2.00000 84 -11.3977 2.00000 85 -11.3679 2.00000 86 -11.3679 2.00000 87 -11.3391 2.00000 88 -11.3390 2.00000 89 -11.3128 2.00000 90 -11.3125 2.00000 91 -11.3111 2.00000 92 -11.3110 2.00000 93 -11.2987 2.00000 94 -11.2986 2.00000 95 -9.5806 2.00000 96 -9.3948 2.00000 97 -9.3732 2.00000 98 -9.3052 2.00000 99 -9.2054 2.00000 100 -9.1208 2.00000 101 -9.0956 2.00000 102 -8.9292 2.00000 103 -8.1108 2.00000 104 -8.0878 2.00000 105 -8.0295 2.00000 106 -7.8996 2.00000 107 -7.8880 2.00000 108 -7.8368 2.00000 109 -7.7937 2.00000 110 -7.7623 2.00000 111 -7.7501 2.00000 112 -7.7431 2.00000 113 -7.6790 2.00000 114 -7.6202 2.00000 115 -7.6054 2.00000 116 -7.5841 2.00000 117 -7.5644 2.00000 118 -7.5621 2.00000 119 -7.4871 2.00000 120 -7.4699 2.00000 121 -7.4497 2.00000 122 -7.3561 2.00000 123 -7.3457 2.00000 124 -7.2596 2.00000 125 -7.2424 2.00000 126 -7.1326 2.00000 127 -7.0562 2.00000 128 -7.0380 2.00000 129 -6.9120 2.00000 130 -6.8804 2.00000 131 -6.8469 2.00000 132 -6.8151 2.00000 133 -6.7375 2.00000 134 -6.7121 2.00000 135 -6.7060 2.00000 136 -6.7016 2.00000 137 -6.5462 2.00000 138 -6.5113 2.00000 139 -6.4922 2.00000 140 -6.4852 2.00000 141 -6.4442 2.00000 142 -6.3378 2.00000 143 -6.3223 2.00000 144 -6.3190 2.00000 145 -6.1205 2.00000 146 -6.1074 2.00000 147 -5.9132 2.00000 148 -5.8952 2.00000 149 -5.5202 2.00000 150 -5.4853 2.00000 151 -5.3522 2.00000 152 -5.3473 2.00000 153 -5.1294 2.00000 154 -5.1245 2.00000 155 -5.0675 2.00000 156 -5.0282 2.00000 157 -4.9216 2.00000 158 -4.9074 2.00000 159 -4.7227 2.00000 160 -4.7105 2.00000 161 -4.7009 2.00000 162 -4.6783 2.00000 163 -4.6020 2.00000 164 -4.5943 2.00000 165 -4.4906 2.00000 166 -4.4608 2.00000 167 -4.4263 2.00000 168 -4.3897 2.00000 169 -3.9590 2.00000 170 -3.9491 2.00000 171 -3.8772 2.00000 172 -3.7662 2.00000 173 -3.7625 2.00000 174 -3.7469 2.00000 175 -3.6543 2.00000 176 -3.6272 2.00000 177 -3.5487 2.00000 178 -3.5087 2.00000 179 -3.4979 2.00000 180 -3.4913 2.00000 181 -3.4861 2.00000 182 -3.3927 2.00000 183 -3.3818 2.00000 184 -3.3798 2.00000 185 -3.3553 2.00000 186 -3.3235 2.00000 187 -3.3216 2.00000 188 -3.2897 2.00000 189 -3.2659 2.00000 190 -3.2433 2.00000 191 -3.2305 2.00000 192 -3.2069 2.00000 193 -3.1912 2.00000 194 -3.1031 2.00000 195 -3.1020 2.00000 196 -3.0925 2.00000 197 -3.0354 2.00000 198 -3.0251 2.00000 199 -2.9619 2.00000 200 -2.9545 2.00000 201 -2.9019 2.00000 202 -2.8932 2.00000 203 -2.8307 2.00000 204 -2.8103 2.00000 205 -2.7904 2.00000 206 -2.7661 2.00000 207 -2.7235 2.00000 208 -2.7139 2.00000 209 -2.5676 2.00000 210 -2.5385 2.00000 211 -2.4667 2.00000 212 -2.4401 2.00000 213 -2.4124 2.00000 214 -2.4033 2.00000 215 -2.3786 2.00000 216 -2.3500 2.00000 217 -2.3310 2.00000 218 -2.2214 2.00000 219 -2.2009 2.00000 220 -2.1464 2.00000 221 -2.1201 2.00000 222 -2.1095 2.00000 223 -2.0716 2.00000 224 -1.9831 2.00000 225 -1.9793 2.00000 226 -1.9738 2.00000 227 -1.9670 2.00000 228 -1.9452 2.00000 229 -1.7079 2.00000 230 -1.6879 2.00000 231 -1.6818 2.00000 232 -1.6793 2.00000 233 -1.6690 2.00000 234 -1.6487 2.00000 235 -1.6057 2.00000 236 -1.5756 2.00000 237 -1.5083 2.00000 238 -1.4557 2.00000 239 -1.4538 2.00000 240 -1.3755 2.00000 241 -1.3580 2.00000 242 -1.3384 2.00000 243 -1.3253 2.00000 244 -1.3137 2.00000 245 -1.3017 2.00000 246 -1.2763 2.00000 247 -1.2691 2.00000 248 -1.2296 2.00000 249 -1.2022 2.00000 250 -1.1808 2.00000 251 -1.1723 2.00000 252 -1.1617 2.00000 253 -1.1483 2.00000 254 -1.1380 2.00000 255 -1.1281 2.00000 256 -1.0896 2.00000 257 -1.0824 2.00000 258 -1.0572 2.00000 259 -1.0454 2.00000 260 -1.0422 2.00000 261 -1.0173 2.00000 262 -1.0057 2.00000 263 -0.9981 2.00000 264 -0.9970 2.00000 265 -0.9935 2.00000 266 -0.9813 2.00000 267 -0.9792 2.00000 268 -0.9553 2.00000 269 -0.9153 2.00000 270 -0.9038 2.00000 271 -0.8803 2.00000 272 -0.8745 2.00000 273 -0.8342 2.00000 274 -0.8341 2.00000 275 -0.7961 2.00000 276 -0.7403 2.00000 277 -0.7262 2.00000 278 -0.6810 2.00000 279 -0.5363 2.00000 280 -0.5274 2.00000 281 5.1564 0.00000 282 5.4586 0.00000 283 5.5179 0.00000 284 5.6027 0.00000 285 6.1236 0.00000 286 6.1824 0.00000 287 6.3660 0.00000 288 6.5080 0.00000 289 6.5278 0.00000 290 6.6475 0.00000 291 6.8340 0.00000 292 6.8482 0.00000 293 6.9600 0.00000 294 7.0853 0.00000 295 7.1004 0.00000 296 7.1166 0.00000 297 7.1530 0.00000 298 7.2425 0.00000 299 7.2729 0.00000 300 7.2883 0.00000 301 7.3846 0.00000 302 7.4066 0.00000 303 7.4197 0.00000 304 7.5663 0.00000 305 7.5681 0.00000 306 7.5948 0.00000 307 7.6531 0.00000 308 7.6613 0.00000 309 7.6743 0.00000 310 7.7097 0.00000 311 7.7727 0.00000 312 7.8212 0.00000 313 7.8237 0.00000 314 7.8563 0.00000 315 7.9005 0.00000 316 7.9389 0.00000 317 7.9531 0.00000 318 7.9640 0.00000 319 8.0264 0.00000 320 8.0513 0.00000 321 8.0907 0.00000 322 8.1534 0.00000 323 8.1926 0.00000 324 8.1945 0.00000 325 8.2230 0.00000 326 8.2501 0.00000 327 8.2752 0.00000 328 8.2906 0.00000 329 8.3443 0.00000 330 8.3655 0.00000 331 8.3974 0.00000 332 8.3975 0.00000 333 8.4124 0.00000 334 8.4967 0.00000 335 8.5233 0.00000 336 8.5612 0.00000 337 8.5880 0.00000 338 8.6032 0.00000 339 8.6183 0.00000 340 8.6788 0.00000 341 8.7040 0.00000 342 8.7436 0.00000 343 8.7844 0.00000 344 8.8282 0.00000 345 8.8355 0.00000 346 8.8624 0.00000 347 8.8888 0.00000 348 8.9115 0.00000 349 8.9280 0.00000 350 8.9617 0.00000 351 8.9831 0.00000 352 9.0191 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2696 2.00000 2 -28.2696 2.00000 3 -27.9177 2.00000 4 -27.9177 2.00000 5 -27.8277 2.00000 6 -27.8277 2.00000 7 -27.8216 2.00000 8 -27.8215 2.00000 9 -23.5757 2.00000 10 -23.5699 2.00000 11 -23.5139 2.00000 12 -23.5079 2.00000 13 -23.2926 2.00000 14 -23.2852 2.00000 15 -23.2303 2.00000 16 -23.2276 2.00000 17 -20.1203 2.00000 18 -20.0893 2.00000 19 -20.0647 2.00000 20 -20.0144 2.00000 21 -19.9525 2.00000 22 -19.9434 2.00000 23 -19.9350 2.00000 24 -19.9283 2.00000 25 -19.8597 2.00000 26 -19.8594 2.00000 27 -19.8423 2.00000 28 -19.8416 2.00000 29 -19.7380 2.00000 30 -19.7356 2.00000 31 -19.7228 2.00000 32 -19.7136 2.00000 33 -19.6959 2.00000 34 -19.6897 2.00000 35 -19.6853 2.00000 36 -19.6625 2.00000 37 -19.4350 2.00000 38 -19.4162 2.00000 39 -19.3924 2.00000 40 -19.3900 2.00000 41 -19.3479 2.00000 42 -19.3295 2.00000 43 -19.3280 2.00000 44 -19.3249 2.00000 45 -19.3027 2.00000 46 -19.2930 2.00000 47 -19.2659 2.00000 48 -19.2286 2.00000 49 -19.2136 2.00000 50 -19.1919 2.00000 51 -19.1333 2.00000 52 -19.1254 2.00000 53 -19.1202 2.00000 54 -19.0984 2.00000 55 -19.0552 2.00000 56 -19.0516 2.00000 57 -19.0422 2.00000 58 -19.0243 2.00000 59 -18.9948 2.00000 60 -18.9719 2.00000 61 -18.9369 2.00000 62 -18.9116 2.00000 63 -13.5554 2.00000 64 -13.5545 2.00000 65 -13.0087 2.00000 66 -13.0041 2.00000 67 -12.9439 2.00000 68 -12.9418 2.00000 69 -12.8737 2.00000 70 -12.8688 2.00000 71 -11.7699 2.00000 72 -11.7697 2.00000 73 -11.7695 2.00000 74 -11.7672 2.00000 75 -11.7454 2.00000 76 -11.7451 2.00000 77 -11.4510 2.00000 78 -11.4472 2.00000 79 -11.4211 2.00000 80 -11.4176 2.00000 81 -11.4161 2.00000 82 -11.4120 2.00000 83 -11.3992 2.00000 84 -11.3944 2.00000 85 -11.3693 2.00000 86 -11.3673 2.00000 87 -11.3416 2.00000 88 -11.3366 2.00000 89 -11.3139 2.00000 90 -11.3124 2.00000 91 -11.3113 2.00000 92 -11.3096 2.00000 93 -11.2999 2.00000 94 -11.2975 2.00000 95 -9.5802 2.00000 96 -9.3941 2.00000 97 -9.3724 2.00000 98 -9.2975 2.00000 99 -9.2095 2.00000 100 -9.1241 2.00000 101 -9.1020 2.00000 102 -8.9245 2.00000 103 -8.1119 2.00000 104 -8.0866 2.00000 105 -8.0310 2.00000 106 -7.9083 2.00000 107 -7.8741 2.00000 108 -7.8364 2.00000 109 -7.7959 2.00000 110 -7.7945 2.00000 111 -7.7469 2.00000 112 -7.6915 2.00000 113 -7.6840 2.00000 114 -7.6507 2.00000 115 -7.6188 2.00000 116 -7.5828 2.00000 117 -7.5587 2.00000 118 -7.5234 2.00000 119 -7.4882 2.00000 120 -7.4733 2.00000 121 -7.4503 2.00000 122 -7.3787 2.00000 123 -7.3411 2.00000 124 -7.2764 2.00000 125 -7.2291 2.00000 126 -7.1243 2.00000 127 -7.0550 2.00000 128 -7.0247 2.00000 129 -6.9132 2.00000 130 -6.9056 2.00000 131 -6.8410 2.00000 132 -6.7802 2.00000 133 -6.7730 2.00000 134 -6.7635 2.00000 135 -6.6968 2.00000 136 -6.6694 2.00000 137 -6.5249 2.00000 138 -6.5085 2.00000 139 -6.4932 2.00000 140 -6.4905 2.00000 141 -6.4435 2.00000 142 -6.3442 2.00000 143 -6.3367 2.00000 144 -6.3017 2.00000 145 -6.1335 2.00000 146 -6.0911 2.00000 147 -5.9073 2.00000 148 -5.9065 2.00000 149 -5.5371 2.00000 150 -5.4280 2.00000 151 -5.3881 2.00000 152 -5.3443 2.00000 153 -5.1471 2.00000 154 -5.1132 2.00000 155 -5.0714 2.00000 156 -5.0208 2.00000 157 -4.9819 2.00000 158 -4.8407 2.00000 159 -4.7206 2.00000 160 -4.7052 2.00000 161 -4.6996 2.00000 162 -4.6867 2.00000 163 -4.6390 2.00000 164 -4.5757 2.00000 165 -4.4840 2.00000 166 -4.4681 2.00000 167 -4.4243 2.00000 168 -4.3944 2.00000 169 -3.9593 2.00000 170 -3.9414 2.00000 171 -3.8932 2.00000 172 -3.7823 2.00000 173 -3.7598 2.00000 174 -3.7193 2.00000 175 -3.6413 2.00000 176 -3.6131 2.00000 177 -3.5337 2.00000 178 -3.5290 2.00000 179 -3.5151 2.00000 180 -3.5009 2.00000 181 -3.4632 2.00000 182 -3.4258 2.00000 183 -3.3948 2.00000 184 -3.3601 2.00000 185 -3.3200 2.00000 186 -3.3187 2.00000 187 -3.3179 2.00000 188 -3.2830 2.00000 189 -3.2694 2.00000 190 -3.2445 2.00000 191 -3.2412 2.00000 192 -3.2028 2.00000 193 -3.1934 2.00000 194 -3.1236 2.00000 195 -3.1196 2.00000 196 -3.1014 2.00000 197 -3.0334 2.00000 198 -3.0018 2.00000 199 -2.9759 2.00000 200 -2.9408 2.00000 201 -2.8904 2.00000 202 -2.8867 2.00000 203 -2.8418 2.00000 204 -2.8155 2.00000 205 -2.7915 2.00000 206 -2.7462 2.00000 207 -2.7197 2.00000 208 -2.7081 2.00000 209 -2.6032 2.00000 210 -2.5207 2.00000 211 -2.4608 2.00000 212 -2.4471 2.00000 213 -2.4182 2.00000 214 -2.3874 2.00000 215 -2.3766 2.00000 216 -2.3576 2.00000 217 -2.3328 2.00000 218 -2.2090 2.00000 219 -2.1936 2.00000 220 -2.1579 2.00000 221 -2.1283 2.00000 222 -2.1205 2.00000 223 -2.0740 2.00000 224 -2.0054 2.00000 225 -1.9725 2.00000 226 -1.9646 2.00000 227 -1.9619 2.00000 228 -1.9589 2.00000 229 -1.7044 2.00000 230 -1.6931 2.00000 231 -1.6794 2.00000 232 -1.6751 2.00000 233 -1.6573 2.00000 234 -1.6497 2.00000 235 -1.5977 2.00000 236 -1.5754 2.00000 237 -1.4962 2.00000 238 -1.4606 2.00000 239 -1.4507 2.00000 240 -1.4071 2.00000 241 -1.3585 2.00000 242 -1.3431 2.00000 243 -1.3377 2.00000 244 -1.3323 2.00000 245 -1.3091 2.00000 246 -1.2971 2.00000 247 -1.2387 2.00000 248 -1.2335 2.00000 249 -1.1858 2.00000 250 -1.1781 2.00000 251 -1.1708 2.00000 252 -1.1588 2.00000 253 -1.1296 2.00000 254 -1.1093 2.00000 255 -1.0991 2.00000 256 -1.0851 2.00000 257 -1.0783 2.00000 258 -1.0774 2.00000 259 -1.0697 2.00000 260 -1.0514 2.00000 261 -1.0300 2.00000 262 -1.0245 2.00000 263 -1.0081 2.00000 264 -0.9953 2.00000 265 -0.9895 2.00000 266 -0.9717 2.00000 267 -0.9539 2.00000 268 -0.9361 2.00000 269 -0.9172 2.00000 270 -0.9058 2.00000 271 -0.8861 2.00000 272 -0.8783 2.00000 273 -0.8352 2.00000 274 -0.8328 2.00000 275 -0.8107 2.00000 276 -0.7498 2.00000 277 -0.7197 2.00000 278 -0.6868 2.00000 279 -0.5271 2.00000 280 -0.5267 2.00000 281 5.2471 0.00000 282 5.4669 0.00000 283 5.6792 0.00000 284 5.7156 0.00000 285 5.7974 0.00000 286 5.9272 0.00000 287 6.1164 0.00000 288 6.4277 0.00000 289 6.7392 0.00000 290 6.7621 0.00000 291 6.8892 0.00000 292 7.0005 0.00000 293 7.0211 0.00000 294 7.0948 0.00000 295 7.1018 0.00000 296 7.1384 0.00000 297 7.1749 0.00000 298 7.2106 0.00000 299 7.2540 0.00000 300 7.3426 0.00000 301 7.3868 0.00000 302 7.4837 0.00000 303 7.5267 0.00000 304 7.5289 0.00000 305 7.5484 0.00000 306 7.6173 0.00000 307 7.6508 0.00000 308 7.6715 0.00000 309 7.6774 0.00000 310 7.7640 0.00000 311 7.7796 0.00000 312 7.7947 0.00000 313 7.7984 0.00000 314 7.8674 0.00000 315 7.8866 0.00000 316 7.9180 0.00000 317 7.9561 0.00000 318 7.9804 0.00000 319 8.0082 0.00000 320 8.0293 0.00000 321 8.0539 0.00000 322 8.0947 0.00000 323 8.1211 0.00000 324 8.1688 0.00000 325 8.1929 0.00000 326 8.2102 0.00000 327 8.2336 0.00000 328 8.2936 0.00000 329 8.3391 0.00000 330 8.3731 0.00000 331 8.3893 0.00000 332 8.4256 0.00000 333 8.4644 0.00000 334 8.5094 0.00000 335 8.5251 0.00000 336 8.5508 0.00000 337 8.5945 0.00000 338 8.6025 0.00000 339 8.6299 0.00000 340 8.6332 0.00000 341 8.6841 0.00000 342 8.6982 0.00000 343 8.7180 0.00000 344 8.8112 0.00000 345 8.8129 0.00000 346 8.9121 0.00000 347 8.9228 0.00000 348 8.9404 0.00000 349 8.9835 0.00000 350 8.9884 0.00000 351 9.0246 0.00000 352 9.0302 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.117 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.553 -0.000 -0.000 -0.000 -0.001 -0.000 -16.804 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.802 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.021 0.000 0.012 0.022 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.065 0.006 0.000 -0.058 0.005 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.185 0.000 0.000 -1.184 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.011 0.065 0.000 3.041 -0.042 0.000 -1.069 0.043 0.000 0.000 0.028 -0.013 -0.005 -0.021 0.006 0.000 -0.042 3.216 0.000 0.043 -1.222 0.000 0.000 -0.016 -0.010 -0.010 0.000 0.000 -1.184 0.000 0.000 1.196 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.012 -0.058 0.000 -1.069 0.043 0.000 1.107 -0.043 0.000 0.000 -0.023 0.013 0.004 0.022 0.005 0.000 0.043 -1.222 0.000 -0.043 1.241 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.016 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2905860 Edisp (eV): -12.29113 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.11839 1126.11839 1126.11839 Ewald -5140.32177 -8217.75232 -7117.35549 0.00001 -0.00013 389.08328 Hartree 6061.56432 3992.57410 4421.81679 0.00001 0.00000 274.07476 E(xc) -2508.48933 -2513.31075 -2509.46009 0.00003 0.00000 1.12342 Local -9174.75095 -4251.67675 -5557.10028 0.00024 0.00002 -646.47711 n-local -683.62092 -693.19110 -682.81877 0.00278 -0.00299 -2.43127 augment 156.83355 170.77659 155.46466 -0.00072 0.00003 -0.38546 Kinetic 10176.82541 10400.87550 10177.37163 0.06530 -0.00059 -15.94178 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99863 -15.00285 -13.71130 0.00000 -0.00000 0.45398 ------------------------------------------------------------------------------------- Total 0.16008 -0.58918 0.32554 0.00000 0.00000 -0.50017 in kB 0.16726 -0.61562 0.34015 0.00000 0.00000 -0.52262 external pressure = -0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1533.35 direct lattice vectors reciprocal lattice vectors 19.923019202 0.000000000 -0.236684160 0.050251284 -0.062293984 0.004889632 9.961509601 8.026457245 -0.118342080 0.000000000 0.124587968 0.000000000 -0.934099922 0.000000000 9.599848135 0.001238945 0.000000000 0.104288868 length of vectors 19.924425049 12.793345704 9.645186721 0.080185039 0.124587968 0.104296227 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.959E-06 0.549E+02 0.125E+03 -.102E-04 -.553E+02 0.477E+00 0.000E+00 0.332E+00 0.451E-03 0.303E-07 -.251E-03 0.125E+03 -.959E-06 -.549E+02 -.125E+03 0.102E-04 0.553E+02 -.477E+00 0.000E+00 -.332E+00 -.451E-03 -.302E-07 0.251E-03 -.142E+03 -.345E-05 0.634E+02 0.141E+03 0.194E-04 -.636E+02 0.552E+00 0.000E+00 0.180E+00 -.136E-02 -.151E-07 -.127E-03 0.142E+03 0.345E-05 -.634E+02 -.141E+03 -.194E-04 0.636E+02 -.552E+00 0.000E+00 -.180E+00 0.136E-02 0.151E-07 0.127E-03 -.339E+02 -.734E+02 -.647E+02 0.333E+02 0.729E+02 0.652E+02 0.519E+00 0.523E+00 -.374E+00 0.367E-03 -.621E-03 0.652E-03 0.339E+02 -.734E+02 0.647E+02 -.333E+02 0.729E+02 -.652E+02 -.519E+00 0.523E+00 0.374E+00 -.367E-03 -.621E-03 -.652E-03 0.339E+02 0.734E+02 0.647E+02 -.333E+02 -.729E+02 -.652E+02 -.519E+00 -.523E+00 0.374E+00 -.367E-03 0.621E-03 -.652E-03 -.339E+02 0.734E+02 -.647E+02 0.333E+02 -.729E+02 0.652E+02 0.519E+00 -.523E+00 -.374E+00 0.367E-03 0.621E-03 0.652E-03 -.797E-12 0.719E-14 -.225E-11 0.353E-12 0.206E-14 0.309E-12 0.388E-25 0.000E+00 0.000E+00 0.783E-12 0.867E-12 -.132E-11 0.276E-13 -.329E-13 0.108E-13 0.000E+00 0.933E-14 -.389E-13 0.000E+00 0.000E+00 0.000E+00 -.766E-12 -.149E-11 -.631E-12 -.167E-13 -.110E-13 -.743E-14 -.625E-13 0.114E-12 0.111E-12 -.595E-24 0.000E+00 0.000E+00 0.166E-11 0.135E-11 0.675E-12 0.989E-12 0.317E-11 0.228E-11 -.480E-13 -.906E-13 0.123E-12 0.879E-24 0.000E+00 0.000E+00 -.236E-12 -.129E-11 -.118E-11 -.706E+00 0.209E+00 0.112E+01 0.706E+00 -.448E-01 -.144E+01 -.125E-01 -.130E+00 0.300E+00 -.123E-03 -.766E-04 0.258E-03 0.706E+00 0.209E+00 -.112E+01 -.706E+00 -.448E-01 0.144E+01 0.125E-01 -.130E+00 -.300E+00 0.123E-03 -.766E-04 -.258E-03 0.706E+00 -.209E+00 -.112E+01 -.706E+00 0.448E-01 0.144E+01 0.125E-01 0.130E+00 -.300E+00 0.123E-03 0.766E-04 -.258E-03 -.706E+00 -.209E+00 0.112E+01 0.706E+00 0.448E-01 -.144E+01 -.125E-01 0.130E+00 0.300E+00 -.123E-03 0.766E-04 0.258E-03 -.532E+02 0.510E+01 -.591E+01 0.523E+02 -.706E+01 0.647E+01 0.965E+00 0.195E+01 -.601E+00 -.754E-04 -.519E-03 -.406E-03 0.532E+02 0.510E+01 0.591E+01 -.523E+02 -.706E+01 -.647E+01 -.965E+00 0.195E+01 0.601E+00 0.753E-04 -.519E-03 0.406E-03 0.532E+02 -.510E+01 0.591E+01 -.523E+02 0.706E+01 -.647E+01 -.965E+00 -.195E+01 0.601E+00 0.754E-04 0.519E-03 0.406E-03 -.532E+02 -.510E+01 -.591E+01 0.523E+02 0.706E+01 0.647E+01 0.965E+00 -.195E+01 -.601E+00 -.753E-04 0.519E-03 -.406E-03 0.531E+02 -.601E+01 0.106E+02 -.557E+02 0.762E+01 -.106E+02 0.255E+01 -.161E+01 0.899E-01 -.137E-02 -.246E-02 0.199E-02 -.531E+02 -.601E+01 -.106E+02 0.557E+02 0.762E+01 0.106E+02 -.255E+01 -.161E+01 -.899E-01 0.137E-02 -.246E-02 -.199E-02 -.531E+02 0.601E+01 -.106E+02 0.557E+02 -.762E+01 0.106E+02 -.255E+01 0.161E+01 -.899E-01 0.137E-02 0.246E-02 -.199E-02 0.531E+02 0.601E+01 0.106E+02 -.557E+02 -.762E+01 -.106E+02 0.255E+01 0.161E+01 0.899E-01 -.137E-02 0.246E-02 0.199E-02 0.931E+01 -.114E-05 -.551E+02 -.966E+01 0.106E-04 0.553E+02 0.353E+00 -.271E-19 -.227E+00 -.158E-02 -.320E-07 0.298E-02 -.931E+01 0.114E-05 0.551E+02 0.966E+01 -.106E-04 -.553E+02 -.353E+00 0.271E-19 0.227E+00 0.158E-02 0.320E-07 -.298E-02 0.370E+02 -.818E-06 0.726E+02 -.375E+02 0.756E-05 -.730E+02 0.584E+00 0.542E-19 0.450E+00 0.358E-02 0.319E-08 0.656E-02 -.370E+02 0.818E-06 -.726E+02 0.375E+02 -.756E-05 0.730E+02 -.584E+00 -.542E-19 -.450E+00 -.358E-02 -.320E-08 -.656E-02 0.210E+02 -.822E+02 0.314E+02 -.212E+02 0.823E+02 -.318E+02 0.260E+00 -.148E+00 0.411E+00 -.970E-03 0.137E-03 -.155E-02 -.210E+02 -.822E+02 -.314E+02 0.212E+02 0.823E+02 0.318E+02 -.260E+00 -.148E+00 -.411E+00 0.970E-03 0.137E-03 0.155E-02 -.210E+02 0.822E+02 -.314E+02 0.212E+02 -.823E+02 0.318E+02 -.260E+00 0.148E+00 -.411E+00 0.970E-03 -.137E-03 0.155E-02 0.210E+02 0.822E+02 0.314E+02 -.212E+02 -.823E+02 -.318E+02 0.260E+00 0.148E+00 0.411E+00 -.970E-03 -.137E-03 -.155E-02 0.226E+02 -.230E+03 0.101E+03 -.325E+02 0.265E+03 -.121E+03 0.992E+01 -.353E+02 0.203E+02 0.919E-03 -.122E-02 0.272E-03 -.226E+02 -.230E+03 -.101E+03 0.325E+02 0.265E+03 0.121E+03 -.992E+01 -.353E+02 -.203E+02 -.919E-03 -.122E-02 -.272E-03 -.226E+02 0.230E+03 -.101E+03 0.325E+02 -.265E+03 0.121E+03 -.992E+01 0.353E+02 -.203E+02 -.919E-03 0.122E-02 -.272E-03 0.226E+02 0.230E+03 0.101E+03 -.325E+02 -.265E+03 -.121E+03 0.992E+01 0.353E+02 0.203E+02 0.919E-03 0.122E-02 0.272E-03 0.112E+02 0.235E+03 0.112E+03 -.196E+02 -.271E+03 -.134E+03 0.848E+01 0.360E+02 0.222E+02 -.485E-03 -.150E-02 0.109E-02 -.112E+02 0.235E+03 -.112E+03 0.196E+02 -.271E+03 0.134E+03 -.848E+01 0.360E+02 -.222E+02 0.485E-03 -.150E-02 -.109E-02 -.112E+02 -.235E+03 -.112E+03 0.196E+02 0.271E+03 0.134E+03 -.848E+01 -.360E+02 -.222E+02 0.485E-03 0.150E-02 -.109E-02 0.112E+02 -.235E+03 0.112E+03 -.196E+02 0.271E+03 -.134E+03 0.848E+01 -.360E+02 0.222E+02 -.485E-03 0.150E-02 0.109E-02 0.366E+02 0.164E+02 -.235E+03 -.508E+02 -.186E+02 0.276E+03 0.143E+02 0.213E+01 -.410E+02 0.349E-03 -.778E-03 -.705E-03 -.366E+02 0.164E+02 0.235E+03 0.508E+02 -.186E+02 -.276E+03 -.143E+02 0.213E+01 0.410E+02 -.349E-03 -.778E-03 0.705E-03 -.366E+02 -.164E+02 0.235E+03 0.508E+02 0.186E+02 -.276E+03 -.143E+02 -.213E+01 0.410E+02 -.349E-03 0.778E-03 0.705E-03 0.366E+02 -.164E+02 -.235E+03 -.508E+02 0.186E+02 0.276E+03 0.143E+02 -.213E+01 -.410E+02 0.349E-03 0.778E-03 -.705E-03 -.121E+02 -.203E+03 0.981E+02 0.366E+01 0.237E+03 -.114E+03 0.851E+01 -.340E+02 0.162E+02 -.208E-03 0.614E-03 0.190E-03 0.121E+02 -.203E+03 -.981E+02 -.366E+01 0.237E+03 0.114E+03 -.851E+01 -.340E+02 -.162E+02 0.208E-03 0.614E-03 -.190E-03 0.121E+02 0.203E+03 -.981E+02 -.366E+01 -.237E+03 0.114E+03 -.851E+01 0.340E+02 -.162E+02 0.208E-03 -.614E-03 -.190E-03 -.121E+02 0.203E+03 0.981E+02 0.366E+01 -.237E+03 -.114E+03 0.851E+01 0.340E+02 0.162E+02 -.208E-03 -.614E-03 0.190E-03 0.558E+01 0.194E+03 0.103E+03 -.159E+02 -.226E+03 -.119E+03 0.104E+02 0.321E+02 0.159E+02 0.173E-03 -.146E-02 -.478E-03 -.558E+01 0.194E+03 -.103E+03 0.159E+02 -.226E+03 0.119E+03 -.104E+02 0.321E+02 -.159E+02 -.173E-03 -.146E-02 0.478E-03 -.558E+01 -.194E+03 -.103E+03 0.159E+02 0.226E+03 0.119E+03 -.104E+02 -.321E+02 -.159E+02 -.173E-03 0.146E-02 0.478E-03 0.558E+01 -.194E+03 0.103E+03 -.159E+02 0.226E+03 -.119E+03 0.104E+02 -.321E+02 0.159E+02 0.173E-03 0.146E-02 -.478E-03 0.245E+02 -.164E+02 -.225E+03 -.370E+02 0.182E+02 0.264E+03 0.126E+02 -.177E+01 -.390E+02 0.740E-03 -.882E-03 -.118E-02 -.245E+02 -.164E+02 0.225E+03 0.370E+02 0.182E+02 -.264E+03 -.126E+02 -.177E+01 0.390E+02 -.740E-03 -.882E-03 0.118E-02 -.245E+02 0.164E+02 0.225E+03 0.370E+02 -.182E+02 -.264E+03 -.126E+02 0.177E+01 0.390E+02 -.740E-03 0.882E-03 0.118E-02 0.245E+02 0.164E+02 -.225E+03 -.370E+02 -.182E+02 0.264E+03 0.126E+02 0.177E+01 -.390E+02 0.740E-03 0.882E-03 -.118E-02 -.246E+03 -.469E+02 -.131E+02 0.287E+03 0.532E+02 0.172E+02 -.403E+02 -.629E+01 -.409E+01 0.336E-04 -.307E-03 0.309E-03 0.246E+03 -.469E+02 0.131E+02 -.287E+03 0.532E+02 -.172E+02 0.403E+02 -.629E+01 0.409E+01 -.336E-04 -.307E-03 -.309E-03 0.246E+03 0.469E+02 0.131E+02 -.287E+03 -.532E+02 -.172E+02 0.403E+02 0.629E+01 0.409E+01 -.336E-04 0.307E-03 -.309E-03 -.246E+03 0.469E+02 -.131E+02 0.287E+03 -.532E+02 0.172E+02 -.403E+02 0.629E+01 -.409E+01 0.336E-04 0.307E-03 0.309E-03 -.281E+03 0.169E+02 -.152E+01 0.328E+03 -.187E+02 0.264E+01 -.469E+02 0.182E+01 -.118E+01 -.655E-04 -.349E-03 -.469E-03 0.281E+03 0.169E+02 0.152E+01 -.328E+03 -.187E+02 -.264E+01 0.469E+02 0.182E+01 0.118E+01 0.655E-04 -.349E-03 0.469E-03 0.281E+03 -.169E+02 0.152E+01 -.328E+03 0.187E+02 -.264E+01 0.469E+02 -.182E+01 0.118E+01 0.655E-04 0.349E-03 0.469E-03 -.281E+03 -.169E+02 -.152E+01 0.328E+03 0.187E+02 0.264E+01 -.469E+02 -.182E+01 -.118E+01 -.655E-04 0.349E-03 -.469E-03 -.128E+02 -.363E-05 -.124E+03 -.161E+01 0.214E-05 0.918E+02 0.145E+02 0.271E-19 0.322E+02 -.327E-02 0.495E-07 0.125E-03 0.128E+02 0.363E-05 0.124E+03 0.161E+01 -.214E-05 -.918E+02 -.145E+02 -.271E-19 -.322E+02 0.327E-02 -.495E-07 -.125E-03 -.615E-01 0.279E-05 -.111E+03 -.439E+01 -.423E-06 0.777E+02 0.449E+01 0.000E+00 0.329E+02 0.224E-03 0.120E-08 -.463E-03 0.615E-01 -.279E-05 0.111E+03 0.439E+01 0.423E-06 -.777E+02 -.449E+01 0.000E+00 -.329E+02 -.224E-03 -.119E-08 0.463E-03 0.273E+02 0.534E+02 -.179E+01 -.319E+02 -.215E+02 -.830E+01 0.471E+01 -.320E+02 0.101E+02 -.270E-03 0.271E-03 0.953E-03 -.273E+02 0.534E+02 0.179E+01 0.319E+02 -.215E+02 0.830E+01 -.471E+01 -.320E+02 -.101E+02 0.270E-03 0.271E-03 -.953E-03 -.273E+02 -.534E+02 0.179E+01 0.319E+02 0.215E+02 0.830E+01 -.471E+01 0.320E+02 -.101E+02 0.270E-03 -.271E-03 -.953E-03 0.273E+02 -.534E+02 -.179E+01 -.319E+02 0.215E+02 -.830E+01 0.471E+01 0.320E+02 0.101E+02 -.270E-03 -.271E-03 0.953E-03 0.196E+02 -.107E+03 0.156E+03 -.546E+02 0.100E+03 -.174E+03 0.350E+02 0.667E+01 0.184E+02 -.162E-03 0.975E-04 0.451E-03 -.196E+02 -.107E+03 -.156E+03 0.546E+02 0.100E+03 0.174E+03 -.350E+02 0.667E+01 -.184E+02 0.162E-03 0.975E-04 -.451E-03 -.196E+02 0.107E+03 -.156E+03 0.546E+02 -.100E+03 0.174E+03 -.350E+02 -.667E+01 -.184E+02 0.162E-03 -.975E-04 -.451E-03 0.196E+02 0.107E+03 0.156E+03 -.546E+02 -.100E+03 -.174E+03 0.350E+02 -.667E+01 0.184E+02 -.162E-03 -.975E-04 0.451E-03 0.221E+02 0.999E+02 0.123E+03 -.588E+02 -.873E+02 -.127E+03 0.367E+02 -.126E+02 0.395E+01 0.185E-02 -.773E-04 -.228E-02 -.221E+02 0.999E+02 -.123E+03 0.588E+02 -.873E+02 0.127E+03 -.367E+02 -.126E+02 -.395E+01 -.185E-02 -.772E-04 0.228E-02 -.221E+02 -.999E+02 -.123E+03 0.588E+02 0.873E+02 0.127E+03 -.367E+02 0.126E+02 -.395E+01 -.185E-02 0.773E-04 0.228E-02 0.221E+02 -.999E+02 0.123E+03 -.588E+02 0.873E+02 -.127E+03 0.367E+02 0.126E+02 0.395E+01 0.185E-02 0.772E-04 -.228E-02 -.167E+02 0.342E+02 -.287E+02 0.383E+02 -.122E+02 0.420E+02 -.215E+02 -.220E+02 -.132E+02 0.399E-03 -.645E-03 0.527E-03 0.167E+02 0.342E+02 0.287E+02 -.383E+02 -.122E+02 -.420E+02 0.215E+02 -.220E+02 0.132E+02 -.399E-03 -.645E-03 -.527E-03 0.167E+02 -.342E+02 0.287E+02 -.383E+02 0.122E+02 -.420E+02 0.215E+02 0.220E+02 0.132E+02 -.399E-03 0.645E-03 -.527E-03 -.167E+02 -.342E+02 -.287E+02 0.383E+02 0.122E+02 0.420E+02 -.215E+02 0.220E+02 -.132E+02 0.399E-03 0.645E-03 0.527E-03 0.359E+02 0.213E-05 -.531E+02 -.645E+02 -.112E-05 0.302E+02 0.286E+02 0.136E-19 0.229E+02 0.136E-02 0.394E-08 -.229E-02 -.359E+02 -.213E-05 0.531E+02 0.645E+02 0.112E-05 -.302E+02 -.286E+02 -.136E-19 -.229E+02 -.136E-02 -.393E-08 0.229E-02 -.738E+02 0.145E-06 -.360E+02 0.817E+02 0.774E-07 0.374E+02 -.788E+01 0.000E+00 -.133E+01 -.292E-03 -.102E-07 -.137E-03 0.738E+02 -.145E-06 0.360E+02 -.817E+02 -.774E-07 -.374E+02 0.788E+01 0.000E+00 0.133E+01 0.292E-03 0.102E-07 0.137E-03 0.299E+02 0.424E-06 -.951E+02 -.338E+02 0.445E-06 0.103E+03 0.389E+01 0.000E+00 -.756E+01 0.162E-03 -.164E-07 -.335E-03 -.299E+02 -.424E-06 0.951E+02 0.338E+02 -.445E-06 -.103E+03 -.389E+01 0.000E+00 0.756E+01 -.162E-03 0.164E-07 0.335E-03 -.540E+02 0.101E-05 -.390E+02 0.608E+02 0.373E-07 0.419E+02 -.682E+01 0.000E+00 -.282E+01 0.192E-03 0.230E-08 0.171E-04 0.540E+02 -.101E-05 0.390E+02 -.608E+02 -.373E-07 -.419E+02 0.682E+01 0.000E+00 0.282E+01 -.192E-03 -.230E-08 -.171E-04 0.480E+02 -.209E-06 -.901E+02 -.531E+02 0.151E-06 0.968E+02 0.517E+01 0.000E+00 -.668E+01 -.559E-04 0.249E-08 -.518E-05 -.480E+02 0.209E-06 0.901E+02 0.531E+02 -.151E-06 -.968E+02 -.517E+01 0.000E+00 0.668E+01 0.559E-04 -.249E-08 0.518E-05 -.354E+02 0.277E+02 -.492E+02 0.398E+02 -.296E+02 0.544E+02 -.434E+01 0.193E+01 -.519E+01 -.308E-03 0.702E-04 -.215E-03 0.354E+02 0.277E+02 0.492E+02 -.398E+02 -.296E+02 -.544E+02 0.434E+01 0.193E+01 0.519E+01 0.308E-03 0.702E-04 0.215E-03 0.354E+02 -.277E+02 0.492E+02 -.398E+02 0.296E+02 -.544E+02 0.434E+01 -.193E+01 0.519E+01 0.308E-03 -.702E-04 0.215E-03 -.354E+02 -.277E+02 -.492E+02 0.398E+02 0.296E+02 0.544E+02 -.434E+01 -.193E+01 -.519E+01 -.308E-03 -.702E-04 -.215E-03 0.419E+02 0.651E+02 0.193E+02 -.462E+02 -.712E+02 -.211E+02 0.420E+01 0.610E+01 0.187E+01 -.107E-03 -.274E-04 0.115E-03 -.419E+02 0.651E+02 -.193E+02 0.462E+02 -.712E+02 0.211E+02 -.420E+01 0.610E+01 -.187E+01 0.107E-03 -.274E-04 -.115E-03 -.419E+02 -.651E+02 -.193E+02 0.462E+02 0.712E+02 0.211E+02 -.420E+01 -.610E+01 -.187E+01 0.107E-03 0.274E-04 -.115E-03 0.419E+02 -.651E+02 0.193E+02 -.462E+02 0.712E+02 -.211E+02 0.420E+01 -.610E+01 0.187E+01 -.107E-03 0.274E-04 0.115E-03 -.628E+02 -.187E+02 0.466E+02 0.699E+02 0.184E+02 -.502E+02 -.699E+01 0.335E+00 0.356E+01 0.162E-03 0.454E-05 -.507E-04 0.628E+02 -.187E+02 -.466E+02 -.699E+02 0.184E+02 0.502E+02 0.699E+01 0.335E+00 -.356E+01 -.162E-03 0.454E-05 0.507E-04 0.628E+02 0.187E+02 -.466E+02 -.699E+02 -.184E+02 0.502E+02 0.699E+01 -.335E+00 -.356E+01 -.162E-03 -.454E-05 0.507E-04 -.628E+02 0.187E+02 0.466E+02 0.699E+02 -.184E+02 -.502E+02 -.699E+01 -.335E+00 0.356E+01 0.162E-03 -.454E-05 -.507E-04 -.188E+02 -.455E+02 -.243E+02 0.200E+02 0.491E+02 0.312E+02 -.124E+01 -.354E+01 -.691E+01 0.308E-04 0.435E-04 0.113E-03 0.188E+02 -.455E+02 0.243E+02 -.200E+02 0.491E+02 -.312E+02 0.124E+01 -.354E+01 0.691E+01 -.308E-04 0.435E-04 -.113E-03 0.188E+02 0.455E+02 0.243E+02 -.200E+02 -.491E+02 -.312E+02 0.124E+01 0.354E+01 0.691E+01 -.308E-04 -.435E-04 -.113E-03 -.188E+02 0.455E+02 -.243E+02 0.200E+02 -.491E+02 0.312E+02 -.124E+01 0.354E+01 -.691E+01 0.308E-04 -.435E-04 0.113E-03 -.530E+02 0.277E+02 0.659E+02 0.587E+02 -.284E+02 -.721E+02 -.566E+01 0.615E+00 0.617E+01 0.201E-03 -.934E-04 -.195E-03 0.530E+02 0.277E+02 -.659E+02 -.587E+02 -.284E+02 0.721E+02 0.566E+01 0.615E+00 -.617E+01 -.201E-03 -.934E-04 0.195E-03 0.530E+02 -.277E+02 -.659E+02 -.587E+02 0.284E+02 0.721E+02 0.566E+01 -.615E+00 -.617E+01 -.201E-03 0.934E-04 0.195E-03 -.530E+02 -.277E+02 0.659E+02 0.587E+02 0.284E+02 -.721E+02 -.566E+01 -.615E+00 0.617E+01 0.201E-03 0.934E-04 -.195E-03 -.303E+02 0.487E+02 -.231E+02 0.330E+02 -.525E+02 0.295E+02 -.262E+01 0.385E+01 -.643E+01 0.267E-03 -.440E-03 0.483E-03 0.303E+02 0.487E+02 0.231E+02 -.330E+02 -.525E+02 -.295E+02 0.262E+01 0.385E+01 0.643E+01 -.267E-03 -.440E-03 -.483E-03 0.303E+02 -.487E+02 0.231E+02 -.330E+02 0.525E+02 -.295E+02 0.262E+01 -.385E+01 0.643E+01 -.267E-03 0.440E-03 -.483E-03 -.303E+02 -.487E+02 -.231E+02 0.330E+02 0.525E+02 0.295E+02 -.262E+01 -.385E+01 -.643E+01 0.267E-03 0.440E-03 0.483E-03 -.290E+01 0.801E+02 -.243E+01 0.362E+01 -.878E+02 0.177E+01 -.754E+00 0.765E+01 0.656E+00 -.385E-05 -.751E-04 0.555E-04 0.290E+01 0.801E+02 0.243E+01 -.362E+01 -.878E+02 -.177E+01 0.754E+00 0.765E+01 -.656E+00 0.384E-05 -.751E-04 -.555E-04 0.290E+01 -.801E+02 0.243E+01 -.362E+01 0.878E+02 -.177E+01 0.754E+00 -.765E+01 -.656E+00 0.385E-05 0.751E-04 -.555E-04 -.290E+01 -.801E+02 -.243E+01 0.362E+01 0.878E+02 0.177E+01 -.754E+00 -.765E+01 0.656E+00 -.384E-05 0.751E-04 0.555E-04 0.469E+02 -.108E+02 0.215E+02 -.538E+02 0.126E+02 -.253E+02 0.680E+01 -.181E+01 0.383E+01 0.885E-04 -.188E-04 0.944E-04 -.469E+02 -.108E+02 -.215E+02 0.538E+02 0.126E+02 0.253E+02 -.680E+01 -.181E+01 -.383E+01 -.886E-04 -.188E-04 -.944E-04 -.469E+02 0.108E+02 -.215E+02 0.538E+02 -.126E+02 0.253E+02 -.680E+01 0.181E+01 -.383E+01 -.885E-04 0.188E-04 -.944E-04 0.469E+02 0.108E+02 0.215E+02 -.538E+02 -.126E+02 -.253E+02 0.680E+01 0.181E+01 0.383E+01 0.886E-04 0.188E-04 0.944E-04 -.593E+02 -.135E-06 0.157E+02 0.664E+02 -.127E-05 -.182E+02 -.708E+01 -.424E-21 0.248E+01 -.336E-03 0.809E-08 0.696E-04 0.593E+02 0.135E-06 -.157E+02 -.664E+02 0.127E-05 0.182E+02 0.708E+01 0.424E-21 -.248E+01 0.336E-03 -.809E-08 -.696E-04 0.129E+02 -.283E-07 -.802E+02 -.133E+02 -.110E-06 0.884E+02 0.361E+00 0.000E+00 -.815E+01 0.676E-04 0.748E-08 0.180E-04 -.129E+02 0.283E-07 0.802E+02 0.133E+02 0.110E-06 -.884E+02 -.361E+00 0.000E+00 0.815E+01 -.676E-04 -.748E-08 -.180E-04 ----------------------------------------------------------------------------------------------- -.739E-10 -.104E-09 0.339E-09 0.492E-12 0.457E-12 -.114E-12 0.204E-13 -.422E-14 0.000E+00 0.145E-10 0.248E-10 -.417E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44751 -0.00000 3.87218 -0.006020 -0.000000 -0.006497 5.54141 -0.00000 5.49099 0.006020 -0.000000 0.006497 2.92704 -0.00000 8.88883 -0.003820 -0.000000 0.001755 16.06188 -0.00000 0.47433 0.003820 -0.000000 -0.001755 23.03293 4.93336 7.79279 -0.013681 -0.003178 0.007393 15.87901 4.93336 1.33369 0.013681 -0.003178 -0.007393 5.91750 3.09309 1.45203 0.013681 0.003178 -0.007393 13.07142 3.09309 7.91113 -0.013681 0.003178 0.007393 9.49446 -0.00000 4.68158 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.51370 4.01323 4.74075 0.000000 -0.000000 -0.000000 14.47521 4.01323 4.62241 0.000000 -0.000000 -0.000000 19.72930 4.01433 2.13732 -0.011847 0.015212 -0.013654 19.18264 4.01433 6.98916 0.011847 0.015212 0.013654 9.22113 4.01213 7.10750 0.011847 -0.015212 0.013654 9.76779 4.01213 2.25566 -0.011847 -0.015212 -0.013654 21.35430 5.27443 4.71102 0.015593 -0.013790 -0.012567 17.55763 5.27443 4.41546 -0.015593 -0.013790 0.012567 7.59612 2.75203 4.53380 -0.015593 0.013790 0.012567 11.39279 2.75203 4.82937 0.015593 0.013790 -0.012567 17.05960 2.75343 9.27541 -0.010131 -0.002370 0.043914 21.85234 2.75343 -0.14893 0.010131 -0.002370 -0.043914 11.89083 5.27303 -0.03059 0.010131 0.002370 -0.043914 7.09809 5.27303 9.39376 -0.010131 0.002370 0.043914 3.92042 -0.00000 2.55006 -0.005261 -0.000000 0.009616 15.06850 -0.00000 6.81310 0.005261 -0.000000 -0.009616 2.25707 -0.00000 5.78504 -0.004665 -0.000000 0.009779 16.73185 -0.00000 3.57813 0.004665 -0.000000 -0.009779 23.45241 6.22990 1.00520 0.013489 0.001991 0.001490 15.45953 6.22990 8.12127 -0.013489 0.001991 -0.001490 5.49802 1.79655 8.23962 -0.013489 -0.001991 -0.001490 13.49090 1.79655 1.12355 0.013489 -0.001991 0.001490 20.45772 3.86436 8.57692 -0.002714 -0.005520 -0.005804 18.45422 3.86436 0.54956 0.002714 -0.005520 0.005804 8.49271 4.16210 0.66790 0.002714 0.005520 0.005804 10.49621 4.16210 8.69527 -0.002714 0.005520 -0.005804 20.95144 4.16766 3.81465 -0.009099 0.023031 -0.004568 17.96050 4.16766 5.31183 0.009099 0.023031 0.004568 7.99899 3.85879 5.43017 0.009099 -0.023031 0.004568 10.98993 3.85879 3.93299 -0.009099 -0.023031 -0.004568 20.77202 5.08372 6.05337 -0.017123 -0.009456 0.031884 18.13992 5.08372 3.07311 0.017123 -0.009456 -0.031884 8.17841 2.94274 3.19145 0.017123 0.009456 -0.031884 10.81051 2.94274 6.17171 -0.017123 0.009456 0.031884 20.90816 6.58993 4.12749 0.029005 -0.022145 -0.016686 18.00378 6.58993 4.99899 -0.029005 -0.022145 0.016686 8.04227 1.43653 5.11734 -0.029005 0.022145 0.016686 10.94665 1.43653 4.24583 0.029005 0.022145 -0.016686 20.39695 1.45228 8.87618 0.016008 0.014639 -0.005913 18.51499 1.45228 0.25030 -0.016008 0.014639 0.005913 8.55348 6.57417 0.36864 -0.016008 -0.014639 0.005913 10.43544 6.57417 8.99452 0.016008 -0.014639 -0.005913 21.31855 2.95704 1.22720 -0.051587 0.019376 0.069057 17.59338 2.95704 7.89928 0.051587 0.019376 -0.069057 7.63187 5.06942 8.01762 0.051587 -0.019376 -0.069057 11.35705 5.06942 1.34554 -0.051587 -0.019376 0.069057 22.84184 5.34551 4.81614 -0.014894 0.014804 -0.009412 16.07009 5.34551 4.31033 0.014894 0.014804 0.009412 6.10858 2.68095 4.42868 0.014894 -0.014804 0.009412 12.88034 2.68095 4.93449 -0.014894 -0.014804 -0.009412 3.39877 2.69242 0.10878 0.027990 -0.002480 -0.023730 15.59015 2.69242 9.25438 -0.027990 -0.002480 0.023730 25.55166 5.33403 9.13604 -0.027990 0.002480 0.023730 13.36028 5.33403 -0.00956 0.027990 0.002480 -0.023730 0.76285 -0.00000 1.92918 0.024317 -0.000000 -0.005929 18.22607 -0.00000 7.43398 -0.024317 -0.000000 0.005929 10.00854 -0.00000 6.64424 0.032668 -0.000000 0.021667 8.98038 -0.00000 2.71893 -0.032668 -0.000000 -0.021667 3.65181 2.73968 6.12485 0.014025 -0.032059 0.024610 15.33711 2.73968 3.23831 -0.014025 -0.032059 -0.024610 25.29862 5.28678 3.11997 -0.014025 0.032059 -0.024610 13.61332 5.28678 6.00651 0.014025 0.032059 0.024610 20.45487 5.84166 1.48061 -0.028006 -0.015495 0.005783 18.45707 5.84166 7.64587 0.028006 -0.015495 -0.005783 8.49556 2.18480 7.76422 0.028006 0.015495 -0.005783 10.49336 2.18480 1.59895 -0.028006 0.015495 0.005783 19.83815 2.18467 6.23581 -0.011185 0.021306 -0.015539 19.07378 2.18467 2.89067 0.011185 0.021306 0.015539 9.11227 5.84179 3.00901 0.011185 -0.021306 0.015539 9.87664 5.84179 6.35415 -0.011185 -0.021306 -0.015539 3.61226 3.00246 3.19505 0.021606 -0.049572 0.008813 15.37666 3.00246 6.16812 -0.021606 -0.049572 -0.008813 25.33817 5.02400 6.04977 -0.021606 0.049572 -0.008813 13.57377 5.02400 3.07671 0.021606 0.049572 0.008813 12.28435 -0.00000 7.93525 0.019689 -0.000000 -0.022935 6.70457 -0.00000 1.42791 -0.019689 -0.000000 0.022935 1.73054 -0.00000 2.10774 -0.019438 -0.000000 -0.017247 17.25838 -0.00000 7.25543 0.019438 -0.000000 0.017247 0.32977 -0.00000 2.79796 -0.032561 -0.000000 0.038390 18.65915 -0.00000 6.56520 0.032561 -0.000000 -0.038390 10.92627 -0.00000 7.03928 -0.006754 -0.000000 0.018211 8.06264 -0.00000 2.32388 0.006754 -0.000000 -0.018211 9.41752 -0.00000 7.41552 0.001968 -0.000000 -0.008819 9.57140 -0.00000 1.94764 -0.001968 -0.000000 0.008819 4.26760 2.44160 6.86335 -0.013341 0.009709 -0.021279 14.72132 2.44160 2.49981 0.013341 0.009709 0.021279 24.68283 5.58486 2.38147 0.013341 -0.009709 0.021279 14.22911 5.58486 6.74501 -0.013341 -0.009709 -0.021279 3.11936 1.93515 5.89182 0.013793 0.013913 0.006130 15.86956 1.93515 3.47135 -0.013793 0.013913 -0.006130 25.83107 6.09131 3.35300 -0.013793 -0.013913 -0.006130 13.08087 6.09131 5.77348 0.013793 -0.013913 0.006130 21.34593 5.80237 1.05451 0.026813 0.001471 -0.014631 17.56601 5.80237 8.07197 -0.026813 0.001471 0.014631 7.60450 2.22409 8.19031 -0.026813 -0.001471 0.014631 11.38442 2.22409 1.17285 0.026813 -0.001471 -0.014631 20.63337 6.28300 2.34649 -0.004967 0.005151 0.007284 18.27856 6.28300 6.77999 0.004967 0.005151 -0.007284 8.31705 1.74346 6.89833 0.004967 -0.005151 -0.007284 10.67186 1.74346 2.46483 -0.004967 -0.005151 0.007284 20.51229 2.10997 5.53591 0.007677 0.007447 -0.006321 18.39965 2.10997 3.59057 -0.007677 0.007447 0.006321 8.43814 5.91649 3.70891 -0.007677 -0.007447 0.006321 10.55078 5.91649 5.65425 0.007677 -0.007447 -0.006321 20.18729 1.70339 7.02413 0.015586 -0.026821 0.005831 18.72465 1.70339 2.10235 -0.015586 -0.026821 -0.005831 8.76314 6.32307 2.22069 -0.015586 0.026821 -0.005831 10.22578 6.32307 7.14247 0.015586 0.026821 0.005831 3.70035 2.02030 3.10494 -0.001568 0.030871 0.013182 15.28857 2.02030 6.25822 0.001568 0.030871 -0.013182 25.25008 6.00616 6.13988 0.001568 -0.030871 -0.013182 13.66186 6.00616 2.98660 -0.001568 -0.030871 0.013182 22.69565 3.21220 2.48561 -0.020621 0.013280 -0.010490 16.21628 3.21220 6.64087 0.020621 0.013280 0.010490 6.25478 4.81426 6.75921 0.020621 -0.013280 0.010490 12.73414 4.81426 2.60395 -0.020621 -0.013280 -0.010490 13.23043 -0.00000 7.63541 -0.004363 -0.000000 -0.014083 5.75848 -0.00000 1.72776 0.004363 -0.000000 0.014083 12.26803 -0.00000 8.91567 -0.025037 -0.000000 0.010085 6.72089 -0.00000 0.44749 0.025037 -0.000000 -0.010085 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8427895430 eV energy without entropy= -689.8427895430 energy(sigma->0) = -689.84278954 d Force = 0.7157474E-03[ 0.614E-03, 0.818E-03] d Energy = 0.6695909E-03 0.462E-04 d Force =-0.3071109E+00[-0.307E+00,-0.307E+00] d Ewald =-0.4955321E+00 0.188E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000670 1 .order -0.000645 -0.000741 -0.000549 (g-gl).g = 0.121E-01 g.g = 0.944E-02 gl.gl = 0.426E-02 g(Force) = 0.894E-02 g(Stress)= 0.498E-03 ortho = 0.747E-04 gamma = 2.84717 trial = 0.07678 opt step = 0.29580 (harmonic = 0.29580) maximal distance =0.00949170 next E = -689.843548 (d E = -0.00143) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7174521E-03 (-0.1442663E+00) number of electron 560.0000014 magnetization augmentation part 35.0867383 magnetization free energy = -0.677550949395E+03 energy without entropy= -0.677550949395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.3085250E-02 (-0.3273269E-02) number of electron 560.0000014 magnetization augmentation part 35.0849344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8644 0.8644 free energy = -0.677554034645E+03 energy without entropy= -0.677554034645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1158454E-03 (-0.4570305E-04) number of electron 560.0000014 magnetization augmentation part 35.0844460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5321 1.0159 2.0483 free energy = -0.677553918799E+03 energy without entropy= -0.677553918799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.4177011E-04 (-0.4460231E-04) number of electron 560.0000014 magnetization augmentation part 35.0845984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 2.2607 1.0246 0.8183 free energy = -0.677553877029E+03 energy without entropy= -0.677553877029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.5494883E-05 (-0.7771430E-05) number of electron 560.0000014 magnetization augmentation part 35.0845984 magnetization free energy = -0.677553882524E+03 energy without entropy= -0.677553882524E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5531 2 -35.5531 3 -35.1844 4 -35.1844 5 -35.0990 6 -35.0990 7 -35.0990 8 -35.0990 9 -39.1583 10 -39.2123 11 -39.0976 12 -39.0976 13 -39.0932 14 -39.0932 15 -39.0932 16 -39.0932 17 -95.1594 18 -95.1594 19 -95.1594 20 -95.1594 21 -94.8847 22 -94.8847 23 -94.8847 24 -94.8847 25 -93.9012 26 -93.9012 27 -93.3744 28 -93.3744 29 -93.2630 30 -93.2630 31 -93.2630 32 -93.2630 33 -74.4481 34 -74.4481 35 -74.4481 36 -74.4481 37 -74.6555 38 -74.6555 39 -74.6555 40 -74.6555 41 -74.6390 42 -74.6390 43 -74.6390 44 -74.6390 45 -74.8423 46 -74.8423 47 -74.8423 48 -74.8423 49 -74.6338 50 -74.6338 51 -74.6338 52 -74.6338 53 -74.5395 54 -74.5395 55 -74.5395 56 -74.5395 57 -74.7302 58 -74.7302 59 -74.7302 60 -74.7302 61 -74.2112 62 -74.2112 63 -74.2112 64 -74.2112 65 -75.2352 66 -75.2352 67 -74.9313 68 -74.9313 69 -75.1365 70 -75.1365 71 -75.1365 72 -75.1365 73 -74.8905 74 -74.8905 75 -74.8905 76 -74.8905 77 -75.3470 78 -75.3469 79 -75.3470 80 -75.3469 81 -75.1733 82 -75.1733 83 -75.1733 84 -75.1733 85 -75.0863 86 -75.0863 87 -38.7511 88 -38.7511 89 -39.1402 90 -39.1402 91 -38.0851 92 -38.0851 93 -39.0026 94 -39.0026 95 -38.2827 96 -38.2827 97 -38.2827 98 -38.2827 99 -38.5984 100 -38.5984 101 -38.5984 102 -38.5984 103 -38.2815 104 -38.2815 105 -38.2815 106 -38.2815 107 -38.5315 108 -38.5314 109 -38.5315 110 -38.5314 111 -39.1085 112 -39.1085 113 -39.1085 114 -39.1085 115 -38.7838 116 -38.7838 117 -38.7838 118 -38.7838 119 -38.6590 120 -38.6590 121 -38.6590 122 -38.6590 123 -38.5241 124 -38.5240 125 -38.5241 126 -38.5240 127 -38.5983 128 -38.5983 129 -38.7606 130 -38.7606 E-fermi : -0.2860 XC(G=0): -8.5124 alpha+bet : -7.6828 Fermi energy: -0.2859903656 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2689 2.00000 2 -28.2688 2.00000 3 -27.9174 2.00000 4 -27.9173 2.00000 5 -27.8271 2.00000 6 -27.8271 2.00000 7 -27.8211 2.00000 8 -27.8210 2.00000 9 -23.5758 2.00000 10 -23.5671 2.00000 11 -23.5109 2.00000 12 -23.5080 2.00000 13 -23.2915 2.00000 14 -23.2858 2.00000 15 -23.2312 2.00000 16 -23.2268 2.00000 17 -20.1167 2.00000 18 -20.0939 2.00000 19 -20.0504 2.00000 20 -20.0314 2.00000 21 -19.9636 2.00000 22 -19.9395 2.00000 23 -19.9328 2.00000 24 -19.9310 2.00000 25 -19.8746 2.00000 26 -19.8566 2.00000 27 -19.8419 2.00000 28 -19.8417 2.00000 29 -19.7428 2.00000 30 -19.7394 2.00000 31 -19.7113 2.00000 32 -19.7057 2.00000 33 -19.6993 2.00000 34 -19.6896 2.00000 35 -19.6809 2.00000 36 -19.6726 2.00000 37 -19.4452 2.00000 38 -19.4151 2.00000 39 -19.3896 2.00000 40 -19.3888 2.00000 41 -19.3410 2.00000 42 -19.3389 2.00000 43 -19.3227 2.00000 44 -19.3178 2.00000 45 -19.2999 2.00000 46 -19.2974 2.00000 47 -19.2533 2.00000 48 -19.2430 2.00000 49 -19.2212 2.00000 50 -19.1806 2.00000 51 -19.1344 2.00000 52 -19.1146 2.00000 53 -19.1097 2.00000 54 -19.0962 2.00000 55 -19.0518 2.00000 56 -19.0493 2.00000 57 -19.0479 2.00000 58 -19.0311 2.00000 59 -18.9972 2.00000 60 -18.9773 2.00000 61 -18.9404 2.00000 62 -18.9162 2.00000 63 -13.5508 2.00000 64 -13.5494 2.00000 65 -13.0076 2.00000 66 -13.0019 2.00000 67 -12.9510 2.00000 68 -12.9483 2.00000 69 -12.8734 2.00000 70 -12.8703 2.00000 71 -11.7688 2.00000 72 -11.7678 2.00000 73 -11.7678 2.00000 74 -11.7671 2.00000 75 -11.7425 2.00000 76 -11.7424 2.00000 77 -11.4507 2.00000 78 -11.4464 2.00000 79 -11.4202 2.00000 80 -11.4159 2.00000 81 -11.4157 2.00000 82 -11.4124 2.00000 83 -11.3970 2.00000 84 -11.3941 2.00000 85 -11.3693 2.00000 86 -11.3662 2.00000 87 -11.3405 2.00000 88 -11.3365 2.00000 89 -11.3140 2.00000 90 -11.3111 2.00000 91 -11.3102 2.00000 92 -11.3095 2.00000 93 -11.2990 2.00000 94 -11.2973 2.00000 95 -9.6249 2.00000 96 -9.4565 2.00000 97 -9.4195 2.00000 98 -9.2757 2.00000 99 -9.2531 2.00000 100 -9.0393 2.00000 101 -9.0293 2.00000 102 -8.8777 2.00000 103 -8.1563 2.00000 104 -8.0315 2.00000 105 -7.9503 2.00000 106 -7.8978 2.00000 107 -7.8941 2.00000 108 -7.8637 2.00000 109 -7.7911 2.00000 110 -7.7904 2.00000 111 -7.7569 2.00000 112 -7.6822 2.00000 113 -7.6815 2.00000 114 -7.6460 2.00000 115 -7.6320 2.00000 116 -7.5995 2.00000 117 -7.5765 2.00000 118 -7.5473 2.00000 119 -7.5043 2.00000 120 -7.4977 2.00000 121 -7.4374 2.00000 122 -7.3574 2.00000 123 -7.3525 2.00000 124 -7.2397 2.00000 125 -7.1596 2.00000 126 -7.1546 2.00000 127 -7.1227 2.00000 128 -7.0532 2.00000 129 -6.9479 2.00000 130 -6.9077 2.00000 131 -6.8106 2.00000 132 -6.8051 2.00000 133 -6.7651 2.00000 134 -6.7537 2.00000 135 -6.7011 2.00000 136 -6.6653 2.00000 137 -6.5629 2.00000 138 -6.5471 2.00000 139 -6.5451 2.00000 140 -6.4254 2.00000 141 -6.4102 2.00000 142 -6.4012 2.00000 143 -6.2764 2.00000 144 -6.2684 2.00000 145 -6.1189 2.00000 146 -6.1151 2.00000 147 -5.9282 2.00000 148 -5.8882 2.00000 149 -5.5370 2.00000 150 -5.4995 2.00000 151 -5.3652 2.00000 152 -5.3493 2.00000 153 -5.1369 2.00000 154 -5.0918 2.00000 155 -5.0756 2.00000 156 -5.0175 2.00000 157 -5.0124 2.00000 158 -4.8497 2.00000 159 -4.7499 2.00000 160 -4.7315 2.00000 161 -4.7226 2.00000 162 -4.6158 2.00000 163 -4.6102 2.00000 164 -4.5640 2.00000 165 -4.5124 2.00000 166 -4.4871 2.00000 167 -4.3292 2.00000 168 -4.3146 2.00000 169 -3.9730 2.00000 170 -3.8862 2.00000 171 -3.8534 2.00000 172 -3.8148 2.00000 173 -3.7839 2.00000 174 -3.7610 2.00000 175 -3.6804 2.00000 176 -3.6541 2.00000 177 -3.6417 2.00000 178 -3.6102 2.00000 179 -3.5684 2.00000 180 -3.5213 2.00000 181 -3.4335 2.00000 182 -3.4297 2.00000 183 -3.4279 2.00000 184 -3.4042 2.00000 185 -3.3674 2.00000 186 -3.3499 2.00000 187 -3.3190 2.00000 188 -3.2916 2.00000 189 -3.2903 2.00000 190 -3.2660 2.00000 191 -3.2047 2.00000 192 -3.1642 2.00000 193 -3.1430 2.00000 194 -3.1234 2.00000 195 -3.0869 2.00000 196 -3.0139 2.00000 197 -3.0081 2.00000 198 -2.9946 2.00000 199 -2.9744 2.00000 200 -2.9212 2.00000 201 -2.9082 2.00000 202 -2.8308 2.00000 203 -2.7769 2.00000 204 -2.7674 2.00000 205 -2.7587 2.00000 206 -2.7277 2.00000 207 -2.7095 2.00000 208 -2.6919 2.00000 209 -2.5788 2.00000 210 -2.5614 2.00000 211 -2.4725 2.00000 212 -2.4396 2.00000 213 -2.4389 2.00000 214 -2.4257 2.00000 215 -2.3576 2.00000 216 -2.3550 2.00000 217 -2.3441 2.00000 218 -2.2789 2.00000 219 -2.2653 2.00000 220 -2.1863 2.00000 221 -2.1152 2.00000 222 -2.1105 2.00000 223 -2.1009 2.00000 224 -1.9770 2.00000 225 -1.9750 2.00000 226 -1.9613 2.00000 227 -1.9467 2.00000 228 -1.9293 2.00000 229 -1.7191 2.00000 230 -1.7157 2.00000 231 -1.7151 2.00000 232 -1.6934 2.00000 233 -1.6599 2.00000 234 -1.6578 2.00000 235 -1.5928 2.00000 236 -1.5582 2.00000 237 -1.4660 2.00000 238 -1.4583 2.00000 239 -1.4553 2.00000 240 -1.3772 2.00000 241 -1.3453 2.00000 242 -1.3441 2.00000 243 -1.3324 2.00000 244 -1.3315 2.00000 245 -1.3051 2.00000 246 -1.2600 2.00000 247 -1.2506 2.00000 248 -1.2348 2.00000 249 -1.2317 2.00000 250 -1.2041 2.00000 251 -1.1693 2.00000 252 -1.1427 2.00000 253 -1.1409 2.00000 254 -1.1098 2.00000 255 -1.1083 2.00000 256 -1.0935 2.00000 257 -1.0754 2.00000 258 -1.0664 2.00000 259 -1.0579 2.00000 260 -1.0447 2.00000 261 -1.0235 2.00000 262 -1.0182 2.00000 263 -1.0131 2.00000 264 -1.0071 2.00000 265 -1.0066 2.00000 266 -0.9898 2.00000 267 -0.9365 2.00000 268 -0.9283 2.00000 269 -0.9042 2.00000 270 -0.8852 2.00000 271 -0.8449 2.00000 272 -0.8421 2.00000 273 -0.8401 2.00000 274 -0.8160 2.00000 275 -0.7429 2.00000 276 -0.7371 2.00000 277 -0.7295 2.00000 278 -0.7208 2.00000 279 -0.5313 2.00000 280 -0.5217 2.00000 281 4.4181 0.00000 282 5.5521 0.00000 283 5.7283 0.00000 284 6.0425 0.00000 285 6.1557 0.00000 286 6.3149 0.00000 287 6.3795 0.00000 288 6.4365 0.00000 289 6.5804 0.00000 290 6.6795 0.00000 291 6.7803 0.00000 292 6.8761 0.00000 293 6.9406 0.00000 294 6.9611 0.00000 295 7.1084 0.00000 296 7.1180 0.00000 297 7.1404 0.00000 298 7.2140 0.00000 299 7.3457 0.00000 300 7.4313 0.00000 301 7.4469 0.00000 302 7.4491 0.00000 303 7.5249 0.00000 304 7.5394 0.00000 305 7.5487 0.00000 306 7.5752 0.00000 307 7.5811 0.00000 308 7.6898 0.00000 309 7.7195 0.00000 310 7.7474 0.00000 311 7.7859 0.00000 312 7.7896 0.00000 313 7.8138 0.00000 314 7.9062 0.00000 315 7.9072 0.00000 316 7.9098 0.00000 317 7.9471 0.00000 318 7.9605 0.00000 319 7.9799 0.00000 320 8.0248 0.00000 321 8.0298 0.00000 322 8.0685 0.00000 323 8.1032 0.00000 324 8.1681 0.00000 325 8.2148 0.00000 326 8.2166 0.00000 327 8.2225 0.00000 328 8.2576 0.00000 329 8.3315 0.00000 330 8.3657 0.00000 331 8.4064 0.00000 332 8.4453 0.00000 333 8.4549 0.00000 334 8.4643 0.00000 335 8.4902 0.00000 336 8.5323 0.00000 337 8.5549 0.00000 338 8.5665 0.00000 339 8.6641 0.00000 340 8.6796 0.00000 341 8.6878 0.00000 342 8.7128 0.00000 343 8.7332 0.00000 344 8.7583 0.00000 345 8.7703 0.00000 346 8.8205 0.00000 347 8.8473 0.00000 348 8.8832 0.00000 349 8.8988 0.00000 350 8.9938 0.00000 351 8.9940 0.00000 352 8.9993 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2688 2.00000 2 -28.2688 2.00000 3 -27.9174 2.00000 4 -27.9174 2.00000 5 -27.8271 2.00000 6 -27.8271 2.00000 7 -27.8210 2.00000 8 -27.8210 2.00000 9 -23.5751 2.00000 10 -23.5678 2.00000 11 -23.5117 2.00000 12 -23.5072 2.00000 13 -23.2919 2.00000 14 -23.2854 2.00000 15 -23.2308 2.00000 16 -23.2272 2.00000 17 -20.1166 2.00000 18 -20.0934 2.00000 19 -20.0507 2.00000 20 -20.0325 2.00000 21 -19.9608 2.00000 22 -19.9383 2.00000 23 -19.9345 2.00000 24 -19.9317 2.00000 25 -19.8753 2.00000 26 -19.8570 2.00000 27 -19.8425 2.00000 28 -19.8415 2.00000 29 -19.7412 2.00000 30 -19.7407 2.00000 31 -19.7149 2.00000 32 -19.7031 2.00000 33 -19.6962 2.00000 34 -19.6886 2.00000 35 -19.6849 2.00000 36 -19.6712 2.00000 37 -19.4436 2.00000 38 -19.4153 2.00000 39 -19.3919 2.00000 40 -19.3891 2.00000 41 -19.3452 2.00000 42 -19.3348 2.00000 43 -19.3209 2.00000 44 -19.3203 2.00000 45 -19.2997 2.00000 46 -19.2949 2.00000 47 -19.2601 2.00000 48 -19.2395 2.00000 49 -19.2141 2.00000 50 -19.1858 2.00000 51 -19.1334 2.00000 52 -19.1148 2.00000 53 -19.1094 2.00000 54 -19.0970 2.00000 55 -19.0517 2.00000 56 -19.0493 2.00000 57 -19.0484 2.00000 58 -19.0305 2.00000 59 -18.9973 2.00000 60 -18.9771 2.00000 61 -18.9404 2.00000 62 -18.9164 2.00000 63 -13.5501 2.00000 64 -13.5501 2.00000 65 -13.0051 2.00000 66 -13.0045 2.00000 67 -12.9498 2.00000 68 -12.9495 2.00000 69 -12.8719 2.00000 70 -12.8715 2.00000 71 -11.7683 2.00000 72 -11.7682 2.00000 73 -11.7676 2.00000 74 -11.7675 2.00000 75 -11.7425 2.00000 76 -11.7424 2.00000 77 -11.4489 2.00000 78 -11.4487 2.00000 79 -11.4203 2.00000 80 -11.4202 2.00000 81 -11.4111 2.00000 82 -11.4110 2.00000 83 -11.3967 2.00000 84 -11.3964 2.00000 85 -11.3676 2.00000 86 -11.3675 2.00000 87 -11.3384 2.00000 88 -11.3384 2.00000 89 -11.3128 2.00000 90 -11.3124 2.00000 91 -11.3101 2.00000 92 -11.3099 2.00000 93 -11.2981 2.00000 94 -11.2980 2.00000 95 -9.6131 2.00000 96 -9.4886 2.00000 97 -9.4042 2.00000 98 -9.2891 2.00000 99 -9.2113 2.00000 100 -9.0909 2.00000 101 -8.9968 2.00000 102 -8.8837 2.00000 103 -8.1477 2.00000 104 -8.0327 2.00000 105 -7.9846 2.00000 106 -7.8941 2.00000 107 -7.8727 2.00000 108 -7.8589 2.00000 109 -7.7935 2.00000 110 -7.7915 2.00000 111 -7.7339 2.00000 112 -7.7316 2.00000 113 -7.6348 2.00000 114 -7.6346 2.00000 115 -7.6241 2.00000 116 -7.6141 2.00000 117 -7.5733 2.00000 118 -7.5682 2.00000 119 -7.5022 2.00000 120 -7.4942 2.00000 121 -7.4261 2.00000 122 -7.3737 2.00000 123 -7.3124 2.00000 124 -7.2528 2.00000 125 -7.1904 2.00000 126 -7.1503 2.00000 127 -7.1268 2.00000 128 -7.1235 2.00000 129 -6.8919 2.00000 130 -6.8784 2.00000 131 -6.8417 2.00000 132 -6.8056 2.00000 133 -6.7576 2.00000 134 -6.7134 2.00000 135 -6.7033 2.00000 136 -6.6623 2.00000 137 -6.6009 2.00000 138 -6.5647 2.00000 139 -6.5261 2.00000 140 -6.4232 2.00000 141 -6.4101 2.00000 142 -6.4052 2.00000 143 -6.2723 2.00000 144 -6.2703 2.00000 145 -6.1252 2.00000 146 -6.1067 2.00000 147 -5.9202 2.00000 148 -5.8966 2.00000 149 -5.5248 2.00000 150 -5.5076 2.00000 151 -5.3849 2.00000 152 -5.3458 2.00000 153 -5.1169 2.00000 154 -5.1005 2.00000 155 -5.0788 2.00000 156 -5.0313 2.00000 157 -4.9367 2.00000 158 -4.9073 2.00000 159 -4.7529 2.00000 160 -4.7486 2.00000 161 -4.6573 2.00000 162 -4.6349 2.00000 163 -4.6016 2.00000 164 -4.5822 2.00000 165 -4.5131 2.00000 166 -4.5034 2.00000 167 -4.3366 2.00000 168 -4.3113 2.00000 169 -3.9827 2.00000 170 -3.9002 2.00000 171 -3.8327 2.00000 172 -3.8124 2.00000 173 -3.7817 2.00000 174 -3.7528 2.00000 175 -3.6990 2.00000 176 -3.6925 2.00000 177 -3.6058 2.00000 178 -3.6019 2.00000 179 -3.5743 2.00000 180 -3.5449 2.00000 181 -3.4352 2.00000 182 -3.4290 2.00000 183 -3.4079 2.00000 184 -3.3916 2.00000 185 -3.3494 2.00000 186 -3.3480 2.00000 187 -3.3246 2.00000 188 -3.3168 2.00000 189 -3.2762 2.00000 190 -3.2652 2.00000 191 -3.2151 2.00000 192 -3.1429 2.00000 193 -3.1351 2.00000 194 -3.1091 2.00000 195 -3.0865 2.00000 196 -3.0537 2.00000 197 -3.0476 2.00000 198 -3.0035 2.00000 199 -2.9557 2.00000 200 -2.9005 2.00000 201 -2.8661 2.00000 202 -2.8562 2.00000 203 -2.7651 2.00000 204 -2.7650 2.00000 205 -2.7445 2.00000 206 -2.7330 2.00000 207 -2.7119 2.00000 208 -2.6970 2.00000 209 -2.5873 2.00000 210 -2.5556 2.00000 211 -2.4636 2.00000 212 -2.4609 2.00000 213 -2.4105 2.00000 214 -2.4087 2.00000 215 -2.3688 2.00000 216 -2.3538 2.00000 217 -2.3478 2.00000 218 -2.3203 2.00000 219 -2.2661 2.00000 220 -2.1608 2.00000 221 -2.1286 2.00000 222 -2.1014 2.00000 223 -2.0953 2.00000 224 -1.9840 2.00000 225 -1.9797 2.00000 226 -1.9574 2.00000 227 -1.9516 2.00000 228 -1.9371 2.00000 229 -1.7192 2.00000 230 -1.7161 2.00000 231 -1.6984 2.00000 232 -1.6845 2.00000 233 -1.6764 2.00000 234 -1.6311 2.00000 235 -1.5809 2.00000 236 -1.5788 2.00000 237 -1.4785 2.00000 238 -1.4785 2.00000 239 -1.4366 2.00000 240 -1.3701 2.00000 241 -1.3691 2.00000 242 -1.3454 2.00000 243 -1.3156 2.00000 244 -1.3136 2.00000 245 -1.3029 2.00000 246 -1.2721 2.00000 247 -1.2612 2.00000 248 -1.2485 2.00000 249 -1.2215 2.00000 250 -1.1902 2.00000 251 -1.1796 2.00000 252 -1.1476 2.00000 253 -1.1408 2.00000 254 -1.1364 2.00000 255 -1.1040 2.00000 256 -1.1002 2.00000 257 -1.0877 2.00000 258 -1.0549 2.00000 259 -1.0476 2.00000 260 -1.0334 2.00000 261 -1.0314 2.00000 262 -1.0109 2.00000 263 -1.0020 2.00000 264 -0.9985 2.00000 265 -0.9789 2.00000 266 -0.9628 2.00000 267 -0.9528 2.00000 268 -0.9409 2.00000 269 -0.9150 2.00000 270 -0.8998 2.00000 271 -0.8751 2.00000 272 -0.8430 2.00000 273 -0.8403 2.00000 274 -0.8114 2.00000 275 -0.7581 2.00000 276 -0.7353 2.00000 277 -0.7243 2.00000 278 -0.6884 2.00000 279 -0.5402 2.00000 280 -0.5294 2.00000 281 4.7685 0.00000 282 4.9285 0.00000 283 5.8429 0.00000 284 5.9136 0.00000 285 6.1920 0.00000 286 6.3751 0.00000 287 6.3974 0.00000 288 6.4865 0.00000 289 6.6418 0.00000 290 6.7483 0.00000 291 6.8808 0.00000 292 6.9617 0.00000 293 7.0128 0.00000 294 7.0314 0.00000 295 7.0401 0.00000 296 7.1678 0.00000 297 7.1802 0.00000 298 7.2886 0.00000 299 7.3094 0.00000 300 7.3117 0.00000 301 7.3858 0.00000 302 7.3933 0.00000 303 7.4912 0.00000 304 7.5416 0.00000 305 7.5649 0.00000 306 7.6094 0.00000 307 7.6419 0.00000 308 7.6454 0.00000 309 7.6689 0.00000 310 7.7221 0.00000 311 7.7405 0.00000 312 7.7688 0.00000 313 7.7979 0.00000 314 7.8171 0.00000 315 7.8525 0.00000 316 7.9042 0.00000 317 7.9221 0.00000 318 7.9648 0.00000 319 7.9944 0.00000 320 8.0214 0.00000 321 8.0444 0.00000 322 8.1054 0.00000 323 8.1138 0.00000 324 8.1613 0.00000 325 8.2248 0.00000 326 8.2287 0.00000 327 8.2509 0.00000 328 8.2639 0.00000 329 8.3264 0.00000 330 8.3348 0.00000 331 8.3375 0.00000 332 8.3901 0.00000 333 8.4313 0.00000 334 8.4708 0.00000 335 8.5229 0.00000 336 8.5530 0.00000 337 8.5582 0.00000 338 8.6050 0.00000 339 8.6322 0.00000 340 8.6868 0.00000 341 8.7055 0.00000 342 8.7119 0.00000 343 8.7307 0.00000 344 8.7539 0.00000 345 8.7647 0.00000 346 8.8134 0.00000 347 8.8798 0.00000 348 8.9113 0.00000 349 8.9169 0.00000 350 8.9528 0.00000 351 8.9720 0.00000 352 9.0049 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2688 2.00000 2 -28.2688 2.00000 3 -27.9174 2.00000 4 -27.9173 2.00000 5 -27.8271 2.00000 6 -27.8271 2.00000 7 -27.8211 2.00000 8 -27.8210 2.00000 9 -23.5743 2.00000 10 -23.5685 2.00000 11 -23.5125 2.00000 12 -23.5064 2.00000 13 -23.2923 2.00000 14 -23.2850 2.00000 15 -23.2304 2.00000 16 -23.2276 2.00000 17 -20.1168 2.00000 18 -20.0937 2.00000 19 -20.0503 2.00000 20 -20.0316 2.00000 21 -19.9581 2.00000 22 -19.9392 2.00000 23 -19.9350 2.00000 24 -19.9339 2.00000 25 -19.8764 2.00000 26 -19.8558 2.00000 27 -19.8445 2.00000 28 -19.8401 2.00000 29 -19.7421 2.00000 30 -19.7394 2.00000 31 -19.7173 2.00000 32 -19.6970 2.00000 33 -19.6964 2.00000 34 -19.6921 2.00000 35 -19.6862 2.00000 36 -19.6699 2.00000 37 -19.4421 2.00000 38 -19.4155 2.00000 39 -19.3938 2.00000 40 -19.3890 2.00000 41 -19.3498 2.00000 42 -19.3304 2.00000 43 -19.3230 2.00000 44 -19.3181 2.00000 45 -19.2997 2.00000 46 -19.2931 2.00000 47 -19.2665 2.00000 48 -19.2324 2.00000 49 -19.2098 2.00000 50 -19.1918 2.00000 51 -19.1344 2.00000 52 -19.1149 2.00000 53 -19.1089 2.00000 54 -19.0966 2.00000 55 -19.0515 2.00000 56 -19.0494 2.00000 57 -19.0490 2.00000 58 -19.0297 2.00000 59 -18.9975 2.00000 60 -18.9769 2.00000 61 -18.9404 2.00000 62 -18.9166 2.00000 63 -13.5507 2.00000 64 -13.5495 2.00000 65 -13.0073 2.00000 66 -13.0023 2.00000 67 -12.9505 2.00000 68 -12.9485 2.00000 69 -12.8736 2.00000 70 -12.8698 2.00000 71 -11.7683 2.00000 72 -11.7681 2.00000 73 -11.7677 2.00000 74 -11.7675 2.00000 75 -11.7426 2.00000 76 -11.7423 2.00000 77 -11.4505 2.00000 78 -11.4467 2.00000 79 -11.4199 2.00000 80 -11.4166 2.00000 81 -11.4162 2.00000 82 -11.4119 2.00000 83 -11.3977 2.00000 84 -11.3936 2.00000 85 -11.3690 2.00000 86 -11.3670 2.00000 87 -11.3406 2.00000 88 -11.3363 2.00000 89 -11.3143 2.00000 90 -11.3109 2.00000 91 -11.3105 2.00000 92 -11.3091 2.00000 93 -11.2990 2.00000 94 -11.2973 2.00000 95 -9.6251 2.00000 96 -9.4504 2.00000 97 -9.4106 2.00000 98 -9.2679 2.00000 99 -9.2518 2.00000 100 -9.0728 2.00000 101 -9.0599 2.00000 102 -8.8338 2.00000 103 -8.1496 2.00000 104 -8.0386 2.00000 105 -7.9658 2.00000 106 -7.9087 2.00000 107 -7.8871 2.00000 108 -7.8569 2.00000 109 -7.8081 2.00000 110 -7.7901 2.00000 111 -7.7513 2.00000 112 -7.6626 2.00000 113 -7.6553 2.00000 114 -7.6393 2.00000 115 -7.6370 2.00000 116 -7.6015 2.00000 117 -7.5690 2.00000 118 -7.5569 2.00000 119 -7.5012 2.00000 120 -7.4786 2.00000 121 -7.4226 2.00000 122 -7.4002 2.00000 123 -7.3579 2.00000 124 -7.2580 2.00000 125 -7.1559 2.00000 126 -7.1450 2.00000 127 -7.1288 2.00000 128 -7.0663 2.00000 129 -6.9835 2.00000 130 -6.9165 2.00000 131 -6.7771 2.00000 132 -6.7746 2.00000 133 -6.7665 2.00000 134 -6.7202 2.00000 135 -6.6831 2.00000 136 -6.6771 2.00000 137 -6.6093 2.00000 138 -6.5758 2.00000 139 -6.5285 2.00000 140 -6.4155 2.00000 141 -6.4105 2.00000 142 -6.3983 2.00000 143 -6.2807 2.00000 144 -6.2646 2.00000 145 -6.1346 2.00000 146 -6.0952 2.00000 147 -5.9123 2.00000 148 -5.9053 2.00000 149 -5.5563 2.00000 150 -5.4566 2.00000 151 -5.4068 2.00000 152 -5.3422 2.00000 153 -5.1332 2.00000 154 -5.1125 2.00000 155 -5.0388 2.00000 156 -5.0353 2.00000 157 -4.9639 2.00000 158 -4.8605 2.00000 159 -4.7940 2.00000 160 -4.7424 2.00000 161 -4.6720 2.00000 162 -4.6225 2.00000 163 -4.6067 2.00000 164 -4.5523 2.00000 165 -4.5247 2.00000 166 -4.5111 2.00000 167 -4.3410 2.00000 168 -4.3090 2.00000 169 -3.9981 2.00000 170 -3.8794 2.00000 171 -3.8540 2.00000 172 -3.8116 2.00000 173 -3.7756 2.00000 174 -3.7695 2.00000 175 -3.6815 2.00000 176 -3.6532 2.00000 177 -3.6386 2.00000 178 -3.5889 2.00000 179 -3.5691 2.00000 180 -3.5571 2.00000 181 -3.4633 2.00000 182 -3.4244 2.00000 183 -3.4099 2.00000 184 -3.3918 2.00000 185 -3.3584 2.00000 186 -3.3392 2.00000 187 -3.3240 2.00000 188 -3.3016 2.00000 189 -3.2751 2.00000 190 -3.2560 2.00000 191 -3.2154 2.00000 192 -3.1761 2.00000 193 -3.1431 2.00000 194 -3.1046 2.00000 195 -3.0718 2.00000 196 -3.0429 2.00000 197 -3.0279 2.00000 198 -2.9817 2.00000 199 -2.9689 2.00000 200 -2.8984 2.00000 201 -2.8778 2.00000 202 -2.8268 2.00000 203 -2.7715 2.00000 204 -2.7657 2.00000 205 -2.7632 2.00000 206 -2.7298 2.00000 207 -2.7251 2.00000 208 -2.6825 2.00000 209 -2.5985 2.00000 210 -2.5494 2.00000 211 -2.4896 2.00000 212 -2.4490 2.00000 213 -2.4023 2.00000 214 -2.3968 2.00000 215 -2.3859 2.00000 216 -2.3542 2.00000 217 -2.3514 2.00000 218 -2.2659 2.00000 219 -2.2566 2.00000 220 -2.2018 2.00000 221 -2.1096 2.00000 222 -2.1069 2.00000 223 -2.1032 2.00000 224 -1.9901 2.00000 225 -1.9883 2.00000 226 -1.9748 2.00000 227 -1.9513 2.00000 228 -1.9297 2.00000 229 -1.7166 2.00000 230 -1.7089 2.00000 231 -1.6995 2.00000 232 -1.6865 2.00000 233 -1.6793 2.00000 234 -1.6306 2.00000 235 -1.5808 2.00000 236 -1.5745 2.00000 237 -1.4701 2.00000 238 -1.4677 2.00000 239 -1.4583 2.00000 240 -1.3943 2.00000 241 -1.3754 2.00000 242 -1.3323 2.00000 243 -1.3278 2.00000 244 -1.3220 2.00000 245 -1.2923 2.00000 246 -1.2887 2.00000 247 -1.2418 2.00000 248 -1.2266 2.00000 249 -1.2206 2.00000 250 -1.1943 2.00000 251 -1.1776 2.00000 252 -1.1497 2.00000 253 -1.1486 2.00000 254 -1.1313 2.00000 255 -1.0982 2.00000 256 -1.0792 2.00000 257 -1.0771 2.00000 258 -1.0711 2.00000 259 -1.0573 2.00000 260 -1.0508 2.00000 261 -1.0388 2.00000 262 -1.0342 2.00000 263 -0.9939 2.00000 264 -0.9790 2.00000 265 -0.9748 2.00000 266 -0.9627 2.00000 267 -0.9585 2.00000 268 -0.9254 2.00000 269 -0.9013 2.00000 270 -0.8881 2.00000 271 -0.8849 2.00000 272 -0.8663 2.00000 273 -0.8398 2.00000 274 -0.8128 2.00000 275 -0.7543 2.00000 276 -0.7418 2.00000 277 -0.7223 2.00000 278 -0.6949 2.00000 279 -0.5371 2.00000 280 -0.5231 2.00000 281 4.9594 0.00000 282 5.1209 0.00000 283 5.2053 0.00000 284 5.7278 0.00000 285 6.3142 0.00000 286 6.3702 0.00000 287 6.5903 0.00000 288 6.6585 0.00000 289 6.7519 0.00000 290 6.8275 0.00000 291 6.8459 0.00000 292 6.8947 0.00000 293 7.0133 0.00000 294 7.1178 0.00000 295 7.1181 0.00000 296 7.1316 0.00000 297 7.1590 0.00000 298 7.2192 0.00000 299 7.2468 0.00000 300 7.2929 0.00000 301 7.3473 0.00000 302 7.4904 0.00000 303 7.5089 0.00000 304 7.5461 0.00000 305 7.5893 0.00000 306 7.6282 0.00000 307 7.6481 0.00000 308 7.6699 0.00000 309 7.6709 0.00000 310 7.6871 0.00000 311 7.7637 0.00000 312 7.7656 0.00000 313 7.7821 0.00000 314 7.8253 0.00000 315 7.8278 0.00000 316 7.8825 0.00000 317 7.9071 0.00000 318 7.9107 0.00000 319 7.9117 0.00000 320 8.0180 0.00000 321 8.0264 0.00000 322 8.0574 0.00000 323 8.1621 0.00000 324 8.2001 0.00000 325 8.2110 0.00000 326 8.2281 0.00000 327 8.2437 0.00000 328 8.2576 0.00000 329 8.3494 0.00000 330 8.3821 0.00000 331 8.4025 0.00000 332 8.4389 0.00000 333 8.4534 0.00000 334 8.4959 0.00000 335 8.5029 0.00000 336 8.5037 0.00000 337 8.5476 0.00000 338 8.5548 0.00000 339 8.6097 0.00000 340 8.6221 0.00000 341 8.6556 0.00000 342 8.6573 0.00000 343 8.6893 0.00000 344 8.7922 0.00000 345 8.7983 0.00000 346 8.7984 0.00000 347 8.8059 0.00000 348 8.8393 0.00000 349 8.8728 0.00000 350 8.9460 0.00000 351 8.9711 0.00000 352 8.9731 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2688 2.00000 2 -28.2688 2.00000 3 -27.9174 2.00000 4 -27.9173 2.00000 5 -27.8271 2.00000 6 -27.8271 2.00000 7 -27.8211 2.00000 8 -27.8210 2.00000 9 -23.5755 2.00000 10 -23.5668 2.00000 11 -23.5108 2.00000 12 -23.5079 2.00000 13 -23.2918 2.00000 14 -23.2862 2.00000 15 -23.2314 2.00000 16 -23.2269 2.00000 17 -20.1216 2.00000 18 -20.0906 2.00000 19 -20.0656 2.00000 20 -20.0165 2.00000 21 -19.9594 2.00000 22 -19.9448 2.00000 23 -19.9298 2.00000 24 -19.9287 2.00000 25 -19.8699 2.00000 26 -19.8628 2.00000 27 -19.8407 2.00000 28 -19.8394 2.00000 29 -19.7422 2.00000 30 -19.7392 2.00000 31 -19.7160 2.00000 32 -19.7144 2.00000 33 -19.6982 2.00000 34 -19.6891 2.00000 35 -19.6854 2.00000 36 -19.6607 2.00000 37 -19.4388 2.00000 38 -19.4174 2.00000 39 -19.3889 2.00000 40 -19.3886 2.00000 41 -19.3413 2.00000 42 -19.3390 2.00000 43 -19.3228 2.00000 44 -19.3186 2.00000 45 -19.2988 2.00000 46 -19.2922 2.00000 47 -19.2541 2.00000 48 -19.2409 2.00000 49 -19.2241 2.00000 50 -19.1836 2.00000 51 -19.1326 2.00000 52 -19.1175 2.00000 53 -19.1109 2.00000 54 -19.0969 2.00000 55 -19.0529 2.00000 56 -19.0526 2.00000 57 -19.0480 2.00000 58 -19.0310 2.00000 59 -18.9966 2.00000 60 -18.9767 2.00000 61 -18.9405 2.00000 62 -18.9165 2.00000 63 -13.5527 2.00000 64 -13.5522 2.00000 65 -13.0091 2.00000 66 -13.0037 2.00000 67 -12.9431 2.00000 68 -12.9420 2.00000 69 -12.8739 2.00000 70 -12.8692 2.00000 71 -11.7689 2.00000 72 -11.7688 2.00000 73 -11.7681 2.00000 74 -11.7674 2.00000 75 -11.7448 2.00000 76 -11.7442 2.00000 77 -11.4509 2.00000 78 -11.4468 2.00000 79 -11.4209 2.00000 80 -11.4166 2.00000 81 -11.4155 2.00000 82 -11.4124 2.00000 83 -11.3981 2.00000 84 -11.3947 2.00000 85 -11.3692 2.00000 86 -11.3661 2.00000 87 -11.3408 2.00000 88 -11.3365 2.00000 89 -11.3132 2.00000 90 -11.3114 2.00000 91 -11.3112 2.00000 92 -11.3094 2.00000 93 -11.2993 2.00000 94 -11.2970 2.00000 95 -9.5811 2.00000 96 -9.3955 2.00000 97 -9.3744 2.00000 98 -9.3128 2.00000 99 -9.2039 2.00000 100 -9.1124 2.00000 101 -9.0942 2.00000 102 -8.9347 2.00000 103 -8.1138 2.00000 104 -8.0921 2.00000 105 -8.0310 2.00000 106 -7.8957 2.00000 107 -7.8843 2.00000 108 -7.8652 2.00000 109 -7.7887 2.00000 110 -7.7620 2.00000 111 -7.7478 2.00000 112 -7.6938 2.00000 113 -7.6674 2.00000 114 -7.6540 2.00000 115 -7.6346 2.00000 116 -7.5972 2.00000 117 -7.5742 2.00000 118 -7.5395 2.00000 119 -7.4848 2.00000 120 -7.4801 2.00000 121 -7.4593 2.00000 122 -7.3443 2.00000 123 -7.3426 2.00000 124 -7.2593 2.00000 125 -7.2325 2.00000 126 -7.1406 2.00000 127 -7.0545 2.00000 128 -7.0397 2.00000 129 -6.8968 2.00000 130 -6.8948 2.00000 131 -6.8496 2.00000 132 -6.8046 2.00000 133 -6.7329 2.00000 134 -6.7297 2.00000 135 -6.7032 2.00000 136 -6.6755 2.00000 137 -6.5599 2.00000 138 -6.5298 2.00000 139 -6.5057 2.00000 140 -6.4632 2.00000 141 -6.4464 2.00000 142 -6.3374 2.00000 143 -6.3333 2.00000 144 -6.3019 2.00000 145 -6.1204 2.00000 146 -6.1096 2.00000 147 -5.9234 2.00000 148 -5.8854 2.00000 149 -5.5436 2.00000 150 -5.4754 2.00000 151 -5.3505 2.00000 152 -5.3280 2.00000 153 -5.1652 2.00000 154 -5.0984 2.00000 155 -5.0533 2.00000 156 -5.0326 2.00000 157 -4.9927 2.00000 158 -4.8457 2.00000 159 -4.7522 2.00000 160 -4.7163 2.00000 161 -4.7072 2.00000 162 -4.6647 2.00000 163 -4.6383 2.00000 164 -4.5452 2.00000 165 -4.4893 2.00000 166 -4.4538 2.00000 167 -4.4191 2.00000 168 -4.3916 2.00000 169 -3.9580 2.00000 170 -3.9416 2.00000 171 -3.8888 2.00000 172 -3.7863 2.00000 173 -3.7597 2.00000 174 -3.7379 2.00000 175 -3.6485 2.00000 176 -3.6393 2.00000 177 -3.5612 2.00000 178 -3.4998 2.00000 179 -3.4936 2.00000 180 -3.4826 2.00000 181 -3.4796 2.00000 182 -3.4058 2.00000 183 -3.3809 2.00000 184 -3.3729 2.00000 185 -3.3492 2.00000 186 -3.3375 2.00000 187 -3.3058 2.00000 188 -3.2900 2.00000 189 -3.2890 2.00000 190 -3.2422 2.00000 191 -3.2336 2.00000 192 -3.2144 2.00000 193 -3.1811 2.00000 194 -3.1269 2.00000 195 -3.1120 2.00000 196 -3.0710 2.00000 197 -3.0484 2.00000 198 -3.0384 2.00000 199 -2.9782 2.00000 200 -2.9534 2.00000 201 -2.9046 2.00000 202 -2.8290 2.00000 203 -2.8213 2.00000 204 -2.8099 2.00000 205 -2.7943 2.00000 206 -2.7862 2.00000 207 -2.7211 2.00000 208 -2.7064 2.00000 209 -2.5750 2.00000 210 -2.5590 2.00000 211 -2.4733 2.00000 212 -2.4316 2.00000 213 -2.4248 2.00000 214 -2.4019 2.00000 215 -2.3737 2.00000 216 -2.3609 2.00000 217 -2.3248 2.00000 218 -2.1995 2.00000 219 -2.1907 2.00000 220 -2.1712 2.00000 221 -2.1274 2.00000 222 -2.1072 2.00000 223 -2.0651 2.00000 224 -1.9862 2.00000 225 -1.9658 2.00000 226 -1.9638 2.00000 227 -1.9625 2.00000 228 -1.9542 2.00000 229 -1.6999 2.00000 230 -1.6883 2.00000 231 -1.6869 2.00000 232 -1.6857 2.00000 233 -1.6733 2.00000 234 -1.6533 2.00000 235 -1.6013 2.00000 236 -1.5905 2.00000 237 -1.4985 2.00000 238 -1.4593 2.00000 239 -1.4525 2.00000 240 -1.3738 2.00000 241 -1.3566 2.00000 242 -1.3402 2.00000 243 -1.3293 2.00000 244 -1.3101 2.00000 245 -1.3062 2.00000 246 -1.2745 2.00000 247 -1.2385 2.00000 248 -1.2321 2.00000 249 -1.2283 2.00000 250 -1.1839 2.00000 251 -1.1684 2.00000 252 -1.1412 2.00000 253 -1.1391 2.00000 254 -1.1186 2.00000 255 -1.1097 2.00000 256 -1.0956 2.00000 257 -1.0854 2.00000 258 -1.0834 2.00000 259 -1.0754 2.00000 260 -1.0447 2.00000 261 -1.0352 2.00000 262 -1.0254 2.00000 263 -1.0113 2.00000 264 -1.0046 2.00000 265 -0.9937 2.00000 266 -0.9887 2.00000 267 -0.9462 2.00000 268 -0.9335 2.00000 269 -0.9299 2.00000 270 -0.8960 2.00000 271 -0.8874 2.00000 272 -0.8461 2.00000 273 -0.8401 2.00000 274 -0.8322 2.00000 275 -0.7690 2.00000 276 -0.7335 2.00000 277 -0.7314 2.00000 278 -0.7220 2.00000 279 -0.5350 2.00000 280 -0.5143 2.00000 281 4.9793 0.00000 282 5.2022 0.00000 283 5.9469 0.00000 284 5.9828 0.00000 285 6.0628 0.00000 286 6.1919 0.00000 287 6.3266 0.00000 288 6.5286 0.00000 289 6.5288 0.00000 290 6.5908 0.00000 291 6.7931 0.00000 292 6.8059 0.00000 293 6.8381 0.00000 294 6.9337 0.00000 295 7.0561 0.00000 296 7.0879 0.00000 297 7.1373 0.00000 298 7.1595 0.00000 299 7.1800 0.00000 300 7.3285 0.00000 301 7.3728 0.00000 302 7.4175 0.00000 303 7.4738 0.00000 304 7.5301 0.00000 305 7.5753 0.00000 306 7.5829 0.00000 307 7.6343 0.00000 308 7.6567 0.00000 309 7.7237 0.00000 310 7.7969 0.00000 311 7.8131 0.00000 312 7.8173 0.00000 313 7.8338 0.00000 314 7.8536 0.00000 315 7.8711 0.00000 316 7.9167 0.00000 317 7.9891 0.00000 318 8.0256 0.00000 319 8.0377 0.00000 320 8.0722 0.00000 321 8.1195 0.00000 322 8.1425 0.00000 323 8.1681 0.00000 324 8.1748 0.00000 325 8.2637 0.00000 326 8.2660 0.00000 327 8.2909 0.00000 328 8.3459 0.00000 329 8.3484 0.00000 330 8.3576 0.00000 331 8.3670 0.00000 332 8.4769 0.00000 333 8.5136 0.00000 334 8.5239 0.00000 335 8.5399 0.00000 336 8.5763 0.00000 337 8.5839 0.00000 338 8.6376 0.00000 339 8.6396 0.00000 340 8.6655 0.00000 341 8.6724 0.00000 342 8.7160 0.00000 343 8.7203 0.00000 344 8.7388 0.00000 345 8.8322 0.00000 346 8.8462 0.00000 347 8.8544 0.00000 348 8.8687 0.00000 349 8.9102 0.00000 350 8.9126 0.00000 351 8.9781 0.00000 352 8.9945 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2688 2.00000 2 -28.2688 2.00000 3 -27.9174 2.00000 4 -27.9174 2.00000 5 -27.8271 2.00000 6 -27.8271 2.00000 7 -27.8210 2.00000 8 -27.8210 2.00000 9 -23.5748 2.00000 10 -23.5676 2.00000 11 -23.5116 2.00000 12 -23.5071 2.00000 13 -23.2923 2.00000 14 -23.2857 2.00000 15 -23.2310 2.00000 16 -23.2273 2.00000 17 -20.1213 2.00000 18 -20.0906 2.00000 19 -20.0660 2.00000 20 -20.0167 2.00000 21 -19.9567 2.00000 22 -19.9435 2.00000 23 -19.9319 2.00000 24 -19.9310 2.00000 25 -19.8665 2.00000 26 -19.8631 2.00000 27 -19.8417 2.00000 28 -19.8414 2.00000 29 -19.7409 2.00000 30 -19.7408 2.00000 31 -19.7189 2.00000 32 -19.7117 2.00000 33 -19.6954 2.00000 34 -19.6898 2.00000 35 -19.6876 2.00000 36 -19.6598 2.00000 37 -19.4372 2.00000 38 -19.4175 2.00000 39 -19.3912 2.00000 40 -19.3889 2.00000 41 -19.3453 2.00000 42 -19.3348 2.00000 43 -19.3210 2.00000 44 -19.3208 2.00000 45 -19.2984 2.00000 46 -19.2913 2.00000 47 -19.2602 2.00000 48 -19.2366 2.00000 49 -19.2171 2.00000 50 -19.1891 2.00000 51 -19.1331 2.00000 52 -19.1171 2.00000 53 -19.1114 2.00000 54 -19.0963 2.00000 55 -19.0540 2.00000 56 -19.0517 2.00000 57 -19.0484 2.00000 58 -19.0303 2.00000 59 -18.9968 2.00000 60 -18.9765 2.00000 61 -18.9404 2.00000 62 -18.9167 2.00000 63 -13.5525 2.00000 64 -13.5523 2.00000 65 -13.0066 2.00000 66 -13.0063 2.00000 67 -12.9427 2.00000 68 -12.9424 2.00000 69 -12.8715 2.00000 70 -12.8713 2.00000 71 -11.7689 2.00000 72 -11.7688 2.00000 73 -11.7679 2.00000 74 -11.7677 2.00000 75 -11.7446 2.00000 76 -11.7444 2.00000 77 -11.4491 2.00000 78 -11.4491 2.00000 79 -11.4207 2.00000 80 -11.4204 2.00000 81 -11.4113 2.00000 82 -11.4111 2.00000 83 -11.3976 2.00000 84 -11.3973 2.00000 85 -11.3675 2.00000 86 -11.3675 2.00000 87 -11.3386 2.00000 88 -11.3385 2.00000 89 -11.3123 2.00000 90 -11.3120 2.00000 91 -11.3107 2.00000 92 -11.3105 2.00000 93 -11.2981 2.00000 94 -11.2980 2.00000 95 -9.5810 2.00000 96 -9.3949 2.00000 97 -9.3736 2.00000 98 -9.3059 2.00000 99 -9.2057 2.00000 100 -9.1208 2.00000 101 -9.0967 2.00000 102 -8.9298 2.00000 103 -8.1140 2.00000 104 -8.0903 2.00000 105 -8.0330 2.00000 106 -7.9011 2.00000 107 -7.8895 2.00000 108 -7.8399 2.00000 109 -7.7918 2.00000 110 -7.7626 2.00000 111 -7.7464 2.00000 112 -7.7448 2.00000 113 -7.6779 2.00000 114 -7.6233 2.00000 115 -7.6085 2.00000 116 -7.5840 2.00000 117 -7.5652 2.00000 118 -7.5644 2.00000 119 -7.4897 2.00000 120 -7.4724 2.00000 121 -7.4484 2.00000 122 -7.3543 2.00000 123 -7.3457 2.00000 124 -7.2598 2.00000 125 -7.2429 2.00000 126 -7.1327 2.00000 127 -7.0561 2.00000 128 -7.0373 2.00000 129 -6.9121 2.00000 130 -6.8801 2.00000 131 -6.8477 2.00000 132 -6.8154 2.00000 133 -6.7381 2.00000 134 -6.7112 2.00000 135 -6.7065 2.00000 136 -6.7011 2.00000 137 -6.5467 2.00000 138 -6.5111 2.00000 139 -6.4924 2.00000 140 -6.4848 2.00000 141 -6.4426 2.00000 142 -6.3377 2.00000 143 -6.3226 2.00000 144 -6.3194 2.00000 145 -6.1210 2.00000 146 -6.1077 2.00000 147 -5.9139 2.00000 148 -5.8957 2.00000 149 -5.5203 2.00000 150 -5.4855 2.00000 151 -5.3527 2.00000 152 -5.3480 2.00000 153 -5.1307 2.00000 154 -5.1255 2.00000 155 -5.0720 2.00000 156 -5.0335 2.00000 157 -4.9222 2.00000 158 -4.9078 2.00000 159 -4.7245 2.00000 160 -4.7121 2.00000 161 -4.7027 2.00000 162 -4.6798 2.00000 163 -4.6026 2.00000 164 -4.5949 2.00000 165 -4.4888 2.00000 166 -4.4589 2.00000 167 -4.4243 2.00000 168 -4.3873 2.00000 169 -3.9618 2.00000 170 -3.9499 2.00000 171 -3.8766 2.00000 172 -3.7665 2.00000 173 -3.7622 2.00000 174 -3.7463 2.00000 175 -3.6556 2.00000 176 -3.6296 2.00000 177 -3.5502 2.00000 178 -3.5089 2.00000 179 -3.4997 2.00000 180 -3.4921 2.00000 181 -3.4870 2.00000 182 -3.3928 2.00000 183 -3.3816 2.00000 184 -3.3800 2.00000 185 -3.3548 2.00000 186 -3.3225 2.00000 187 -3.3206 2.00000 188 -3.2899 2.00000 189 -3.2659 2.00000 190 -3.2427 2.00000 191 -3.2300 2.00000 192 -3.2074 2.00000 193 -3.1919 2.00000 194 -3.1034 2.00000 195 -3.1019 2.00000 196 -3.0925 2.00000 197 -3.0360 2.00000 198 -3.0253 2.00000 199 -2.9623 2.00000 200 -2.9568 2.00000 201 -2.9008 2.00000 202 -2.8928 2.00000 203 -2.8293 2.00000 204 -2.8098 2.00000 205 -2.7905 2.00000 206 -2.7662 2.00000 207 -2.7266 2.00000 208 -2.7162 2.00000 209 -2.5686 2.00000 210 -2.5399 2.00000 211 -2.4679 2.00000 212 -2.4416 2.00000 213 -2.4134 2.00000 214 -2.4045 2.00000 215 -2.3796 2.00000 216 -2.3512 2.00000 217 -2.3312 2.00000 218 -2.2232 2.00000 219 -2.2015 2.00000 220 -2.1478 2.00000 221 -2.1195 2.00000 222 -2.1099 2.00000 223 -2.0716 2.00000 224 -1.9831 2.00000 225 -1.9803 2.00000 226 -1.9748 2.00000 227 -1.9678 2.00000 228 -1.9456 2.00000 229 -1.7065 2.00000 230 -1.6867 2.00000 231 -1.6802 2.00000 232 -1.6775 2.00000 233 -1.6702 2.00000 234 -1.6493 2.00000 235 -1.6076 2.00000 236 -1.5765 2.00000 237 -1.5081 2.00000 238 -1.4573 2.00000 239 -1.4542 2.00000 240 -1.3757 2.00000 241 -1.3584 2.00000 242 -1.3389 2.00000 243 -1.3260 2.00000 244 -1.3123 2.00000 245 -1.3008 2.00000 246 -1.2761 2.00000 247 -1.2685 2.00000 248 -1.2290 2.00000 249 -1.2033 2.00000 250 -1.1799 2.00000 251 -1.1734 2.00000 252 -1.1615 2.00000 253 -1.1479 2.00000 254 -1.1376 2.00000 255 -1.1278 2.00000 256 -1.0892 2.00000 257 -1.0815 2.00000 258 -1.0561 2.00000 259 -1.0460 2.00000 260 -1.0412 2.00000 261 -1.0170 2.00000 262 -1.0049 2.00000 263 -0.9979 2.00000 264 -0.9963 2.00000 265 -0.9936 2.00000 266 -0.9814 2.00000 267 -0.9791 2.00000 268 -0.9572 2.00000 269 -0.9164 2.00000 270 -0.9044 2.00000 271 -0.8801 2.00000 272 -0.8753 2.00000 273 -0.8346 2.00000 274 -0.8346 2.00000 275 -0.7976 2.00000 276 -0.7407 2.00000 277 -0.7267 2.00000 278 -0.6834 2.00000 279 -0.5367 2.00000 280 -0.5279 2.00000 281 5.1530 0.00000 282 5.4589 0.00000 283 5.5172 0.00000 284 5.6009 0.00000 285 6.1222 0.00000 286 6.1820 0.00000 287 6.3637 0.00000 288 6.5050 0.00000 289 6.5248 0.00000 290 6.6467 0.00000 291 6.8324 0.00000 292 6.8471 0.00000 293 6.9573 0.00000 294 7.0844 0.00000 295 7.0999 0.00000 296 7.1168 0.00000 297 7.1548 0.00000 298 7.2432 0.00000 299 7.2727 0.00000 300 7.2871 0.00000 301 7.3839 0.00000 302 7.4066 0.00000 303 7.4200 0.00000 304 7.5655 0.00000 305 7.5662 0.00000 306 7.5955 0.00000 307 7.6513 0.00000 308 7.6615 0.00000 309 7.6749 0.00000 310 7.7110 0.00000 311 7.7738 0.00000 312 7.8204 0.00000 313 7.8232 0.00000 314 7.8565 0.00000 315 7.8997 0.00000 316 7.9379 0.00000 317 7.9519 0.00000 318 7.9635 0.00000 319 8.0258 0.00000 320 8.0509 0.00000 321 8.0897 0.00000 322 8.1519 0.00000 323 8.1908 0.00000 324 8.1947 0.00000 325 8.2212 0.00000 326 8.2450 0.00000 327 8.2748 0.00000 328 8.2881 0.00000 329 8.3428 0.00000 330 8.3655 0.00000 331 8.3943 0.00000 332 8.3963 0.00000 333 8.4111 0.00000 334 8.4944 0.00000 335 8.5223 0.00000 336 8.5603 0.00000 337 8.5846 0.00000 338 8.6013 0.00000 339 8.6154 0.00000 340 8.6785 0.00000 341 8.7051 0.00000 342 8.7418 0.00000 343 8.7840 0.00000 344 8.8265 0.00000 345 8.8351 0.00000 346 8.8629 0.00000 347 8.8870 0.00000 348 8.9102 0.00000 349 8.9235 0.00000 350 8.9598 0.00000 351 8.9836 0.00000 352 9.0173 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2688 2.00000 2 -28.2688 2.00000 3 -27.9174 2.00000 4 -27.9174 2.00000 5 -27.8271 2.00000 6 -27.8271 2.00000 7 -27.8211 2.00000 8 -27.8210 2.00000 9 -23.5741 2.00000 10 -23.5683 2.00000 11 -23.5124 2.00000 12 -23.5063 2.00000 13 -23.2927 2.00000 14 -23.2853 2.00000 15 -23.2306 2.00000 16 -23.2278 2.00000 17 -20.1214 2.00000 18 -20.0908 2.00000 19 -20.0657 2.00000 20 -20.0155 2.00000 21 -19.9540 2.00000 22 -19.9445 2.00000 23 -19.9367 2.00000 24 -19.9300 2.00000 25 -19.8634 2.00000 26 -19.8628 2.00000 27 -19.8430 2.00000 28 -19.8422 2.00000 29 -19.7424 2.00000 30 -19.7396 2.00000 31 -19.7207 2.00000 32 -19.7091 2.00000 33 -19.6941 2.00000 34 -19.6919 2.00000 35 -19.6882 2.00000 36 -19.6588 2.00000 37 -19.4354 2.00000 38 -19.4176 2.00000 39 -19.3932 2.00000 40 -19.3888 2.00000 41 -19.3500 2.00000 42 -19.3305 2.00000 43 -19.3230 2.00000 44 -19.3188 2.00000 45 -19.2981 2.00000 46 -19.2907 2.00000 47 -19.2659 2.00000 48 -19.2292 2.00000 49 -19.2143 2.00000 50 -19.1926 2.00000 51 -19.1339 2.00000 52 -19.1174 2.00000 53 -19.1118 2.00000 54 -19.0961 2.00000 55 -19.0550 2.00000 56 -19.0505 2.00000 57 -19.0490 2.00000 58 -19.0296 2.00000 59 -18.9969 2.00000 60 -18.9763 2.00000 61 -18.9404 2.00000 62 -18.9170 2.00000 63 -13.5529 2.00000 64 -13.5520 2.00000 65 -13.0087 2.00000 66 -13.0041 2.00000 67 -12.9435 2.00000 68 -12.9414 2.00000 69 -12.8739 2.00000 70 -12.8690 2.00000 71 -11.7695 2.00000 72 -11.7687 2.00000 73 -11.7685 2.00000 74 -11.7668 2.00000 75 -11.7447 2.00000 76 -11.7444 2.00000 77 -11.4508 2.00000 78 -11.4470 2.00000 79 -11.4206 2.00000 80 -11.4172 2.00000 81 -11.4160 2.00000 82 -11.4119 2.00000 83 -11.3989 2.00000 84 -11.3941 2.00000 85 -11.3689 2.00000 86 -11.3669 2.00000 87 -11.3410 2.00000 88 -11.3361 2.00000 89 -11.3134 2.00000 90 -11.3120 2.00000 91 -11.3108 2.00000 92 -11.3091 2.00000 93 -11.2993 2.00000 94 -11.2969 2.00000 95 -9.5806 2.00000 96 -9.3943 2.00000 97 -9.3728 2.00000 98 -9.2981 2.00000 99 -9.2097 2.00000 100 -9.1241 2.00000 101 -9.1033 2.00000 102 -8.9251 2.00000 103 -8.1151 2.00000 104 -8.0891 2.00000 105 -8.0344 2.00000 106 -7.9098 2.00000 107 -7.8754 2.00000 108 -7.8404 2.00000 109 -7.7970 2.00000 110 -7.7922 2.00000 111 -7.7426 2.00000 112 -7.6916 2.00000 113 -7.6831 2.00000 114 -7.6514 2.00000 115 -7.6221 2.00000 116 -7.5855 2.00000 117 -7.5624 2.00000 118 -7.5232 2.00000 119 -7.4918 2.00000 120 -7.4753 2.00000 121 -7.4489 2.00000 122 -7.3767 2.00000 123 -7.3408 2.00000 124 -7.2769 2.00000 125 -7.2291 2.00000 126 -7.1243 2.00000 127 -7.0551 2.00000 128 -7.0240 2.00000 129 -6.9129 2.00000 130 -6.9056 2.00000 131 -6.8420 2.00000 132 -6.7809 2.00000 133 -6.7734 2.00000 134 -6.7632 2.00000 135 -6.6957 2.00000 136 -6.6698 2.00000 137 -6.5254 2.00000 138 -6.5084 2.00000 139 -6.4927 2.00000 140 -6.4907 2.00000 141 -6.4419 2.00000 142 -6.3447 2.00000 143 -6.3365 2.00000 144 -6.3020 2.00000 145 -6.1340 2.00000 146 -6.0913 2.00000 147 -5.9078 2.00000 148 -5.9072 2.00000 149 -5.5374 2.00000 150 -5.4282 2.00000 151 -5.3884 2.00000 152 -5.3451 2.00000 153 -5.1481 2.00000 154 -5.1145 2.00000 155 -5.0763 2.00000 156 -5.0258 2.00000 157 -4.9822 2.00000 158 -4.8412 2.00000 159 -4.7221 2.00000 160 -4.7069 2.00000 161 -4.7017 2.00000 162 -4.6884 2.00000 163 -4.6400 2.00000 164 -4.5757 2.00000 165 -4.4821 2.00000 166 -4.4661 2.00000 167 -4.4229 2.00000 168 -4.3917 2.00000 169 -3.9620 2.00000 170 -3.9424 2.00000 171 -3.8925 2.00000 172 -3.7820 2.00000 173 -3.7601 2.00000 174 -3.7186 2.00000 175 -3.6431 2.00000 176 -3.6155 2.00000 177 -3.5352 2.00000 178 -3.5302 2.00000 179 -3.5162 2.00000 180 -3.5013 2.00000 181 -3.4637 2.00000 182 -3.4246 2.00000 183 -3.3951 2.00000 184 -3.3611 2.00000 185 -3.3212 2.00000 186 -3.3181 2.00000 187 -3.3160 2.00000 188 -3.2831 2.00000 189 -3.2680 2.00000 190 -3.2440 2.00000 191 -3.2405 2.00000 192 -3.2034 2.00000 193 -3.1940 2.00000 194 -3.1242 2.00000 195 -3.1194 2.00000 196 -3.1019 2.00000 197 -3.0339 2.00000 198 -3.0022 2.00000 199 -2.9761 2.00000 200 -2.9427 2.00000 201 -2.8898 2.00000 202 -2.8855 2.00000 203 -2.8407 2.00000 204 -2.8157 2.00000 205 -2.7908 2.00000 206 -2.7457 2.00000 207 -2.7230 2.00000 208 -2.7105 2.00000 209 -2.6043 2.00000 210 -2.5220 2.00000 211 -2.4624 2.00000 212 -2.4481 2.00000 213 -2.4195 2.00000 214 -2.3884 2.00000 215 -2.3780 2.00000 216 -2.3586 2.00000 217 -2.3330 2.00000 218 -2.2095 2.00000 219 -2.1953 2.00000 220 -2.1594 2.00000 221 -2.1279 2.00000 222 -2.1208 2.00000 223 -2.0740 2.00000 224 -2.0059 2.00000 225 -1.9736 2.00000 226 -1.9654 2.00000 227 -1.9616 2.00000 228 -1.9597 2.00000 229 -1.7026 2.00000 230 -1.6920 2.00000 231 -1.6779 2.00000 232 -1.6734 2.00000 233 -1.6589 2.00000 234 -1.6507 2.00000 235 -1.5993 2.00000 236 -1.5759 2.00000 237 -1.4962 2.00000 238 -1.4620 2.00000 239 -1.4512 2.00000 240 -1.4072 2.00000 241 -1.3590 2.00000 242 -1.3430 2.00000 243 -1.3378 2.00000 244 -1.3320 2.00000 245 -1.3087 2.00000 246 -1.2960 2.00000 247 -1.2390 2.00000 248 -1.2335 2.00000 249 -1.1854 2.00000 250 -1.1775 2.00000 251 -1.1698 2.00000 252 -1.1595 2.00000 253 -1.1307 2.00000 254 -1.1085 2.00000 255 -1.0982 2.00000 256 -1.0845 2.00000 257 -1.0779 2.00000 258 -1.0770 2.00000 259 -1.0698 2.00000 260 -1.0516 2.00000 261 -1.0287 2.00000 262 -1.0244 2.00000 263 -1.0073 2.00000 264 -0.9945 2.00000 265 -0.9889 2.00000 266 -0.9717 2.00000 267 -0.9542 2.00000 268 -0.9383 2.00000 269 -0.9185 2.00000 270 -0.9060 2.00000 271 -0.8867 2.00000 272 -0.8782 2.00000 273 -0.8356 2.00000 274 -0.8331 2.00000 275 -0.8129 2.00000 276 -0.7502 2.00000 277 -0.7201 2.00000 278 -0.6891 2.00000 279 -0.5276 2.00000 280 -0.5272 2.00000 281 5.2429 0.00000 282 5.4673 0.00000 283 5.6791 0.00000 284 5.7153 0.00000 285 5.7944 0.00000 286 5.9273 0.00000 287 6.1123 0.00000 288 6.4269 0.00000 289 6.7378 0.00000 290 6.7607 0.00000 291 6.8881 0.00000 292 6.9990 0.00000 293 7.0199 0.00000 294 7.0908 0.00000 295 7.1017 0.00000 296 7.1399 0.00000 297 7.1748 0.00000 298 7.2102 0.00000 299 7.2534 0.00000 300 7.3412 0.00000 301 7.3871 0.00000 302 7.4843 0.00000 303 7.5257 0.00000 304 7.5285 0.00000 305 7.5479 0.00000 306 7.6191 0.00000 307 7.6516 0.00000 308 7.6715 0.00000 309 7.6780 0.00000 310 7.7626 0.00000 311 7.7788 0.00000 312 7.7940 0.00000 313 7.7993 0.00000 314 7.8648 0.00000 315 7.8864 0.00000 316 7.9181 0.00000 317 7.9526 0.00000 318 7.9772 0.00000 319 8.0085 0.00000 320 8.0294 0.00000 321 8.0530 0.00000 322 8.0927 0.00000 323 8.1203 0.00000 324 8.1702 0.00000 325 8.1879 0.00000 326 8.2086 0.00000 327 8.2299 0.00000 328 8.2911 0.00000 329 8.3390 0.00000 330 8.3724 0.00000 331 8.3869 0.00000 332 8.4238 0.00000 333 8.4662 0.00000 334 8.5096 0.00000 335 8.5224 0.00000 336 8.5518 0.00000 337 8.5963 0.00000 338 8.6020 0.00000 339 8.6276 0.00000 340 8.6283 0.00000 341 8.6838 0.00000 342 8.6991 0.00000 343 8.7164 0.00000 344 8.8094 0.00000 345 8.8098 0.00000 346 8.9072 0.00000 347 8.9227 0.00000 348 8.9417 0.00000 349 8.9792 0.00000 350 8.9869 0.00000 351 9.0223 0.00000 352 9.0292 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.086 -0.000 -0.001 -0.001 -0.000 -0.000 -0.001 0.086 -2.118 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.553 -0.000 -0.000 -0.001 -0.001 -0.000 -16.803 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.802 -0.000 0.000 -16.554 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.554 -0.000 0.000 -16.302 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.021 0.000 0.011 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.065 0.005 0.000 -0.058 0.006 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.182 0.000 0.000 -1.182 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.011 0.065 0.000 3.040 -0.043 0.000 -1.068 0.043 0.000 0.000 0.028 -0.013 -0.005 -0.021 0.005 0.000 -0.043 3.219 0.000 0.043 -1.225 0.000 0.000 -0.016 -0.010 -0.010 0.000 0.000 -1.182 0.000 0.000 1.194 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.011 -0.058 0.000 -1.068 0.043 0.000 1.107 -0.043 0.000 0.000 -0.023 0.014 0.004 0.021 0.006 0.000 0.043 -1.225 0.000 -0.043 1.244 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.016 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2905678 Edisp (eV): -12.29015 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.04206 1126.04206 1126.04206 Ewald -5137.82189 -8214.04326 -7122.15542 0.00001 -0.00013 391.19518 Hartree 6063.54705 3992.92299 4420.66408 0.00001 0.00000 274.29953 E(xc) -2508.46531 -2513.27969 -2509.44543 0.00003 0.00000 1.12845 Local -9179.03992 -4255.09199 -5551.76442 0.00024 0.00002 -648.31310 n-local -683.56625 -693.07829 -682.94042 0.00284 -0.00306 -2.36747 augment 156.81646 170.74797 155.48068 -0.00066 0.00005 -0.41114 Kinetic 10176.56612 10400.33556 10177.82117 0.06533 -0.00065 -16.36370 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99751 -15.00169 -13.70273 0.00000 -0.00000 0.45343 ------------------------------------------------------------------------------------- Total 0.08081 -0.44633 -0.00042 0.00000 0.00000 -0.37883 in kB 0.08443 -0.46633 -0.00044 0.00000 0.00000 -0.39581 external pressure = -0.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1533.45 direct lattice vectors reciprocal lattice vectors 19.923159838 0.000000000 -0.234881870 0.050250438 -0.062286029 0.004885459 9.961579919 8.027482408 -0.117440935 0.000000000 0.124572057 0.000000000 -0.933246846 0.000000000 9.599111169 0.001229584 0.000000000 0.104295855 length of vectors 19.924544346 12.794035355 9.644370633 0.080178074 0.124572057 0.104303103 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.907E-06 0.550E+02 0.125E+03 -.102E-04 -.553E+02 0.471E+00 0.000E+00 0.334E+00 0.176E-03 0.456E-07 -.242E-03 0.125E+03 -.907E-06 -.550E+02 -.125E+03 0.102E-04 0.553E+02 -.471E+00 0.000E+00 -.334E+00 -.176E-03 -.456E-07 0.242E-03 -.142E+03 -.355E-05 0.631E+02 0.141E+03 0.194E-04 -.634E+02 0.554E+00 0.847E-21 0.189E+00 -.523E-03 0.151E-07 0.318E-02 0.142E+03 0.355E-05 -.631E+02 -.141E+03 -.194E-04 0.634E+02 -.554E+00 -.847E-21 -.189E+00 0.523E-03 -.151E-07 -.318E-02 -.340E+02 -.735E+02 -.646E+02 0.334E+02 0.730E+02 0.651E+02 0.524E+00 0.523E+00 -.374E+00 -.407E-03 -.563E-03 0.100E-03 0.340E+02 -.735E+02 0.646E+02 -.334E+02 0.730E+02 -.651E+02 -.524E+00 0.523E+00 0.374E+00 0.407E-03 -.563E-03 -.100E-03 0.340E+02 0.735E+02 0.646E+02 -.334E+02 -.730E+02 -.651E+02 -.524E+00 -.523E+00 0.374E+00 0.407E-03 0.563E-03 -.100E-03 -.340E+02 0.735E+02 -.646E+02 0.334E+02 -.730E+02 0.651E+02 0.524E+00 -.523E+00 -.374E+00 -.407E-03 0.563E-03 0.100E-03 -.782E-12 -.170E-13 -.225E-11 0.360E-13 0.718E-15 0.111E-15 0.129E-25 0.000E+00 -.207E-24 -.992E-12 -.390E-12 -.102E-11 0.185E-13 -.186E-13 0.157E-13 -.505E-14 -.100E-13 0.393E-13 0.388E-25 0.000E+00 0.000E+00 0.509E-12 0.898E-12 0.159E-11 -.527E-13 0.561E-14 -.656E-14 0.208E-13 0.135E-13 -.113E-13 0.388E-25 0.000E+00 0.207E-24 -.884E-13 -.138E-11 -.197E-11 0.101E-11 0.316E-11 0.228E-11 0.411E-14 -.899E-14 -.533E-14 -.155E-24 0.000E+00 0.207E-24 0.110E-11 0.369E-12 -.682E-12 -.798E+00 0.224E+00 0.116E+01 0.799E+00 -.590E-01 -.148E+01 -.162E-01 -.130E+00 0.305E+00 -.197E-03 -.295E-03 0.802E-03 0.798E+00 0.224E+00 -.116E+01 -.799E+00 -.590E-01 0.148E+01 0.162E-01 -.130E+00 -.305E+00 0.197E-03 -.295E-03 -.802E-03 0.798E+00 -.224E+00 -.116E+01 -.799E+00 0.590E-01 0.148E+01 0.162E-01 0.130E+00 -.305E+00 0.197E-03 0.295E-03 -.802E-03 -.798E+00 -.224E+00 0.116E+01 0.799E+00 0.590E-01 -.148E+01 -.162E-01 0.130E+00 0.305E+00 -.197E-03 0.295E-03 0.802E-03 -.532E+02 0.494E+01 -.572E+01 0.523E+02 -.691E+01 0.631E+01 0.954E+00 0.196E+01 -.592E+00 -.113E-02 -.185E-02 0.610E-03 0.532E+02 0.494E+01 0.572E+01 -.523E+02 -.691E+01 -.631E+01 -.954E+00 0.196E+01 0.592E+00 0.113E-02 -.185E-02 -.610E-03 0.532E+02 -.494E+01 0.572E+01 -.523E+02 0.691E+01 -.631E+01 -.954E+00 -.196E+01 0.592E+00 0.113E-02 0.185E-02 -.610E-03 -.532E+02 -.494E+01 -.572E+01 0.523E+02 0.691E+01 0.631E+01 0.954E+00 -.196E+01 -.592E+00 -.113E-02 0.185E-02 0.610E-03 0.528E+02 -.590E+01 0.107E+02 -.554E+02 0.752E+01 -.108E+02 0.256E+01 -.159E+01 0.322E-01 -.966E-03 -.292E-02 0.148E-02 -.528E+02 -.590E+01 -.107E+02 0.554E+02 0.752E+01 0.108E+02 -.256E+01 -.159E+01 -.322E-01 0.966E-03 -.292E-02 -.148E-02 -.528E+02 0.590E+01 -.107E+02 0.554E+02 -.752E+01 0.108E+02 -.256E+01 0.159E+01 -.322E-01 0.966E-03 0.292E-02 -.148E-02 0.528E+02 0.590E+01 0.107E+02 -.554E+02 -.752E+01 -.108E+02 0.256E+01 0.159E+01 0.322E-01 -.966E-03 0.292E-02 0.148E-02 0.972E+01 -.111E-05 -.552E+02 -.101E+02 0.106E-04 0.554E+02 0.348E+00 0.271E-19 -.222E+00 -.373E-02 -.572E-07 0.748E-02 -.972E+01 0.111E-05 0.552E+02 0.101E+02 -.106E-04 -.554E+02 -.348E+00 -.271E-19 0.222E+00 0.373E-02 0.572E-07 -.748E-02 0.372E+02 -.767E-06 0.729E+02 -.378E+02 0.757E-05 -.734E+02 0.591E+00 0.000E+00 0.459E+00 0.610E-02 0.328E-07 0.118E-01 -.372E+02 0.767E-06 -.729E+02 0.378E+02 -.757E-05 0.734E+02 -.591E+00 0.000E+00 -.459E+00 -.610E-02 -.328E-07 -.118E-01 0.211E+02 -.822E+02 0.312E+02 -.213E+02 0.824E+02 -.317E+02 0.252E+00 -.148E+00 0.406E+00 -.287E-02 -.110E-03 -.260E-02 -.211E+02 -.822E+02 -.312E+02 0.213E+02 0.824E+02 0.317E+02 -.252E+00 -.148E+00 -.406E+00 0.287E-02 -.110E-03 0.260E-02 -.211E+02 0.822E+02 -.312E+02 0.213E+02 -.824E+02 0.317E+02 -.252E+00 0.148E+00 -.406E+00 0.287E-02 0.110E-03 0.260E-02 0.211E+02 0.822E+02 0.312E+02 -.213E+02 -.824E+02 -.317E+02 0.252E+00 0.148E+00 0.406E+00 -.287E-02 0.110E-03 -.260E-02 0.229E+02 -.230E+03 0.101E+03 -.327E+02 0.265E+03 -.121E+03 0.994E+01 -.354E+02 0.203E+02 0.716E-03 -.210E-02 0.486E-03 -.229E+02 -.230E+03 -.101E+03 0.327E+02 0.265E+03 0.121E+03 -.994E+01 -.354E+02 -.203E+02 -.716E-03 -.210E-02 -.486E-03 -.229E+02 0.230E+03 -.101E+03 0.327E+02 -.265E+03 0.121E+03 -.994E+01 0.354E+02 -.203E+02 -.716E-03 0.210E-02 -.486E-03 0.229E+02 0.230E+03 0.101E+03 -.327E+02 -.265E+03 -.121E+03 0.994E+01 0.354E+02 0.203E+02 0.716E-03 0.210E-02 0.486E-03 0.111E+02 0.236E+03 0.112E+03 -.196E+02 -.272E+03 -.135E+03 0.853E+01 0.360E+02 0.222E+02 -.253E-02 -.353E-02 0.455E-02 -.111E+02 0.236E+03 -.112E+03 0.196E+02 -.272E+03 0.135E+03 -.853E+01 0.360E+02 -.222E+02 0.253E-02 -.353E-02 -.455E-02 -.111E+02 -.236E+03 -.112E+03 0.196E+02 0.272E+03 0.135E+03 -.853E+01 -.360E+02 -.222E+02 0.253E-02 0.353E-02 -.455E-02 0.111E+02 -.236E+03 0.112E+03 -.196E+02 0.272E+03 -.135E+03 0.853E+01 -.360E+02 0.222E+02 -.253E-02 0.353E-02 0.455E-02 0.365E+02 0.162E+02 -.235E+03 -.507E+02 -.184E+02 0.276E+03 0.143E+02 0.214E+01 -.410E+02 0.444E-03 -.220E-02 -.255E-03 -.365E+02 0.162E+02 0.235E+03 0.507E+02 -.184E+02 -.276E+03 -.143E+02 0.214E+01 0.410E+02 -.444E-03 -.220E-02 0.255E-03 -.365E+02 -.162E+02 0.235E+03 0.507E+02 0.184E+02 -.276E+03 -.143E+02 -.214E+01 0.410E+02 -.444E-03 0.220E-02 0.255E-03 0.365E+02 -.162E+02 -.235E+03 -.507E+02 0.184E+02 0.276E+03 0.143E+02 -.214E+01 -.410E+02 0.444E-03 0.220E-02 -.255E-03 -.121E+02 -.203E+03 0.981E+02 0.369E+01 0.237E+03 -.114E+03 0.851E+01 -.340E+02 0.162E+02 -.916E-03 0.967E-04 0.216E-02 0.121E+02 -.203E+03 -.981E+02 -.369E+01 0.237E+03 0.114E+03 -.851E+01 -.340E+02 -.162E+02 0.915E-03 0.967E-04 -.216E-02 0.121E+02 0.203E+03 -.981E+02 -.369E+01 -.237E+03 0.114E+03 -.851E+01 0.340E+02 -.162E+02 0.916E-03 -.967E-04 -.216E-02 -.121E+02 0.203E+03 0.981E+02 0.369E+01 -.237E+03 -.114E+03 0.851E+01 0.340E+02 0.162E+02 -.915E-03 -.967E-04 0.216E-02 0.581E+01 0.194E+03 0.103E+03 -.162E+02 -.226E+03 -.119E+03 0.104E+02 0.321E+02 0.159E+02 0.169E-02 -.142E-02 0.464E-03 -.581E+01 0.194E+03 -.103E+03 0.162E+02 -.226E+03 0.119E+03 -.104E+02 0.321E+02 -.159E+02 -.169E-02 -.142E-02 -.464E-03 -.581E+01 -.194E+03 -.103E+03 0.162E+02 0.226E+03 0.119E+03 -.104E+02 -.321E+02 -.159E+02 -.169E-02 0.142E-02 -.464E-03 0.581E+01 -.194E+03 0.103E+03 -.162E+02 0.226E+03 -.119E+03 0.104E+02 -.321E+02 0.159E+02 0.169E-02 0.142E-02 0.464E-03 0.245E+02 -.161E+02 -.225E+03 -.370E+02 0.179E+02 0.264E+03 0.125E+02 -.174E+01 -.389E+02 -.388E-03 -.269E-02 0.265E-02 -.245E+02 -.161E+02 0.225E+03 0.370E+02 0.179E+02 -.264E+03 -.125E+02 -.174E+01 0.389E+02 0.388E-03 -.269E-02 -.265E-02 -.245E+02 0.161E+02 0.225E+03 0.370E+02 -.179E+02 -.264E+03 -.125E+02 0.174E+01 0.389E+02 0.388E-03 0.269E-02 -.265E-02 0.245E+02 0.161E+02 -.225E+03 -.370E+02 -.179E+02 0.264E+03 0.125E+02 0.174E+01 -.389E+02 -.388E-03 0.269E-02 0.265E-02 -.246E+03 -.469E+02 -.129E+02 0.287E+03 0.533E+02 0.170E+02 -.403E+02 -.629E+01 -.410E+01 -.920E-03 -.100E-02 0.259E-03 0.246E+03 -.469E+02 0.129E+02 -.287E+03 0.533E+02 -.170E+02 0.403E+02 -.629E+01 0.410E+01 0.920E-03 -.100E-02 -.259E-03 0.246E+03 0.469E+02 0.129E+02 -.287E+03 -.533E+02 -.170E+02 0.403E+02 0.629E+01 0.410E+01 0.920E-03 0.100E-02 -.259E-03 -.246E+03 0.469E+02 -.129E+02 0.287E+03 -.533E+02 0.170E+02 -.403E+02 0.629E+01 -.410E+01 -.920E-03 0.100E-02 0.259E-03 -.280E+03 0.168E+02 -.173E+01 0.327E+03 -.186E+02 0.290E+01 -.469E+02 0.179E+01 -.124E+01 -.120E-02 0.899E-04 0.651E-03 0.280E+03 0.168E+02 0.173E+01 -.327E+03 -.186E+02 -.290E+01 0.469E+02 0.179E+01 0.124E+01 0.120E-02 0.899E-04 -.651E-03 0.280E+03 -.168E+02 0.173E+01 -.327E+03 0.186E+02 -.290E+01 0.469E+02 -.179E+01 0.124E+01 0.120E-02 -.899E-04 -.651E-03 -.280E+03 -.168E+02 -.173E+01 0.327E+03 0.186E+02 0.290E+01 -.469E+02 -.179E+01 -.124E+01 -.120E-02 -.899E-04 0.651E-03 -.128E+02 -.413E-05 -.124E+03 -.153E+01 0.213E-05 0.919E+02 0.143E+02 0.000E+00 0.323E+02 -.141E-01 0.330E-07 0.495E-02 0.128E+02 0.413E-05 0.124E+03 0.153E+01 -.213E-05 -.919E+02 -.143E+02 0.000E+00 -.323E+02 0.141E-01 -.330E-07 -.495E-02 0.162E+00 0.292E-05 -.111E+03 -.466E+01 -.415E-06 0.777E+02 0.452E+01 0.000E+00 0.329E+02 0.158E-02 -.704E-08 -.344E-03 -.162E+00 -.292E-05 0.111E+03 0.466E+01 0.415E-06 -.777E+02 -.452E+01 0.000E+00 -.329E+02 -.158E-02 0.703E-08 0.344E-03 0.272E+02 0.534E+02 -.164E+01 -.319E+02 -.215E+02 -.846E+01 0.480E+01 -.320E+02 0.101E+02 0.324E-03 0.411E-02 0.648E-02 -.272E+02 0.534E+02 0.164E+01 0.319E+02 -.215E+02 0.846E+01 -.480E+01 -.320E+02 -.101E+02 -.324E-03 0.411E-02 -.648E-02 -.272E+02 -.534E+02 0.164E+01 0.319E+02 0.215E+02 0.846E+01 -.480E+01 0.320E+02 -.101E+02 -.324E-03 -.411E-02 -.648E-02 0.272E+02 -.534E+02 -.164E+01 -.319E+02 0.215E+02 -.846E+01 0.480E+01 0.320E+02 0.101E+02 0.324E-03 -.411E-02 0.648E-02 0.194E+02 -.107E+03 0.156E+03 -.543E+02 0.100E+03 -.175E+03 0.350E+02 0.665E+01 0.185E+02 -.295E-02 -.150E-02 0.315E-02 -.194E+02 -.107E+03 -.156E+03 0.543E+02 0.100E+03 0.175E+03 -.350E+02 0.665E+01 -.185E+02 0.295E-02 -.150E-02 -.315E-02 -.194E+02 0.107E+03 -.156E+03 0.543E+02 -.100E+03 0.175E+03 -.350E+02 -.665E+01 -.185E+02 0.295E-02 0.150E-02 -.315E-02 0.194E+02 0.107E+03 0.156E+03 -.543E+02 -.100E+03 -.175E+03 0.350E+02 -.665E+01 0.185E+02 -.295E-02 0.150E-02 0.315E-02 0.222E+02 0.100E+03 0.122E+03 -.589E+02 -.880E+02 -.126E+03 0.367E+02 -.125E+02 0.382E+01 0.875E-02 0.582E-02 -.928E-02 -.222E+02 0.100E+03 -.122E+03 0.589E+02 -.880E+02 0.126E+03 -.367E+02 -.125E+02 -.382E+01 -.875E-02 0.582E-02 0.928E-02 -.222E+02 -.100E+03 -.122E+03 0.589E+02 0.880E+02 0.126E+03 -.367E+02 0.125E+02 -.382E+01 -.875E-02 -.582E-02 0.928E-02 0.222E+02 -.100E+03 0.122E+03 -.589E+02 0.880E+02 -.126E+03 0.367E+02 0.125E+02 0.382E+01 0.875E-02 -.582E-02 -.928E-02 -.165E+02 0.342E+02 -.288E+02 0.380E+02 -.122E+02 0.421E+02 -.215E+02 -.221E+02 -.132E+02 -.514E-04 -.485E-02 0.387E-02 0.165E+02 0.342E+02 0.288E+02 -.380E+02 -.122E+02 -.421E+02 0.215E+02 -.221E+02 0.132E+02 0.515E-04 -.485E-02 -.387E-02 0.165E+02 -.342E+02 0.288E+02 -.380E+02 0.122E+02 -.421E+02 0.215E+02 0.221E+02 0.132E+02 0.514E-04 0.485E-02 -.387E-02 -.165E+02 -.342E+02 -.288E+02 0.380E+02 0.122E+02 0.421E+02 -.215E+02 0.221E+02 -.132E+02 -.515E-04 0.485E-02 0.387E-02 0.359E+02 0.171E-05 -.530E+02 -.646E+02 -.113E-05 0.301E+02 0.287E+02 -.136E-19 0.229E+02 0.652E-02 -.340E-08 -.123E-01 -.359E+02 -.171E-05 0.530E+02 0.646E+02 0.113E-05 -.301E+02 -.287E+02 0.136E-19 -.229E+02 -.652E-02 0.339E-08 0.123E-01 -.737E+02 -.605E-06 -.364E+02 0.816E+02 0.723E-07 0.378E+02 -.789E+01 0.000E+00 -.137E+01 -.620E-03 -.168E-07 0.360E-03 0.737E+02 0.605E-06 0.364E+02 -.816E+02 -.723E-07 -.378E+02 0.789E+01 0.000E+00 0.137E+01 0.620E-03 0.168E-07 -.360E-03 0.302E+02 0.172E-06 -.950E+02 -.341E+02 0.447E-06 0.103E+03 0.392E+01 0.000E+00 -.754E+01 0.751E-04 -.295E-07 -.439E-03 -.302E+02 -.172E-06 0.950E+02 0.341E+02 -.447E-06 -.103E+03 -.392E+01 0.000E+00 0.754E+01 -.751E-04 0.295E-07 0.439E-03 -.541E+02 0.982E-06 -.390E+02 0.609E+02 0.372E-07 0.419E+02 -.683E+01 0.000E+00 -.282E+01 0.353E-03 0.232E-08 -.173E-03 0.541E+02 -.982E-06 0.390E+02 -.609E+02 -.372E-07 -.419E+02 0.683E+01 0.000E+00 0.282E+01 -.353E-03 -.232E-08 0.173E-03 0.480E+02 -.189E-06 -.901E+02 -.531E+02 0.151E-06 0.968E+02 0.517E+01 0.212E-21 -.668E+01 -.136E-04 0.211E-08 -.115E-03 -.480E+02 0.189E-06 0.901E+02 0.531E+02 -.151E-06 -.968E+02 -.517E+01 -.212E-21 0.668E+01 0.136E-04 -.211E-08 0.115E-03 -.356E+02 0.276E+02 -.492E+02 0.400E+02 -.296E+02 0.544E+02 -.436E+01 0.193E+01 -.520E+01 -.621E-03 0.394E-03 -.587E-03 0.356E+02 0.276E+02 0.492E+02 -.400E+02 -.296E+02 -.544E+02 0.436E+01 0.193E+01 0.520E+01 0.621E-03 0.394E-03 0.587E-03 0.356E+02 -.276E+02 0.492E+02 -.400E+02 0.296E+02 -.544E+02 0.436E+01 -.193E+01 0.520E+01 0.621E-03 -.394E-03 0.587E-03 -.356E+02 -.276E+02 -.492E+02 0.400E+02 0.296E+02 0.544E+02 -.436E+01 -.193E+01 -.520E+01 -.621E-03 -.394E-03 -.587E-03 0.419E+02 0.652E+02 0.193E+02 -.461E+02 -.713E+02 -.211E+02 0.419E+01 0.611E+01 0.187E+01 -.464E-03 -.141E-03 0.112E-03 -.419E+02 0.652E+02 -.193E+02 0.461E+02 -.713E+02 0.211E+02 -.419E+01 0.611E+01 -.187E+01 0.464E-03 -.141E-03 -.112E-03 -.419E+02 -.652E+02 -.193E+02 0.461E+02 0.713E+02 0.211E+02 -.419E+01 -.611E+01 -.187E+01 0.464E-03 0.141E-03 -.112E-03 0.419E+02 -.652E+02 0.193E+02 -.461E+02 0.713E+02 -.211E+02 0.419E+01 -.611E+01 0.187E+01 -.464E-03 0.141E-03 0.112E-03 -.628E+02 -.187E+02 0.466E+02 0.698E+02 0.184E+02 -.501E+02 -.698E+01 0.332E+00 0.355E+01 0.139E-03 -.169E-03 0.372E-04 0.628E+02 -.187E+02 -.466E+02 -.698E+02 0.184E+02 0.501E+02 0.698E+01 0.332E+00 -.355E+01 -.139E-03 -.169E-03 -.372E-04 0.628E+02 0.187E+02 -.466E+02 -.698E+02 -.184E+02 0.501E+02 0.698E+01 -.332E+00 -.355E+01 -.139E-03 0.169E-03 -.372E-04 -.628E+02 0.187E+02 0.466E+02 0.698E+02 -.184E+02 -.501E+02 -.698E+01 -.332E+00 0.355E+01 0.139E-03 0.169E-03 0.372E-04 -.187E+02 -.455E+02 -.243E+02 0.199E+02 0.490E+02 0.312E+02 -.123E+01 -.354E+01 -.691E+01 -.193E-03 -.161E-03 0.280E-03 0.187E+02 -.455E+02 0.243E+02 -.199E+02 0.490E+02 -.312E+02 0.123E+01 -.354E+01 0.691E+01 0.193E-03 -.161E-03 -.280E-03 0.187E+02 0.455E+02 0.243E+02 -.199E+02 -.490E+02 -.312E+02 0.123E+01 0.354E+01 0.691E+01 0.193E-03 0.161E-03 -.280E-03 -.187E+02 0.455E+02 -.243E+02 0.199E+02 -.490E+02 0.312E+02 -.123E+01 0.354E+01 -.691E+01 -.193E-03 0.161E-03 0.280E-03 -.529E+02 0.276E+02 0.660E+02 0.586E+02 -.283E+02 -.722E+02 -.564E+01 0.584E+00 0.618E+01 0.956E-04 0.187E-04 -.528E-03 0.529E+02 0.276E+02 -.660E+02 -.586E+02 -.283E+02 0.722E+02 0.564E+01 0.584E+00 -.618E+01 -.956E-04 0.187E-04 0.528E-03 0.529E+02 -.276E+02 -.660E+02 -.586E+02 0.283E+02 0.722E+02 0.564E+01 -.584E+00 -.618E+01 -.956E-04 -.187E-04 0.528E-03 -.529E+02 -.276E+02 0.660E+02 0.586E+02 0.283E+02 -.722E+02 -.564E+01 -.584E+00 0.618E+01 0.956E-04 -.187E-04 -.528E-03 -.304E+02 0.488E+02 -.230E+02 0.331E+02 -.527E+02 0.294E+02 -.263E+01 0.386E+01 -.641E+01 0.533E-03 -.663E-03 0.369E-03 0.304E+02 0.488E+02 0.230E+02 -.331E+02 -.527E+02 -.294E+02 0.263E+01 0.386E+01 0.641E+01 -.533E-03 -.663E-03 -.369E-03 0.304E+02 -.488E+02 0.230E+02 -.331E+02 0.527E+02 -.294E+02 0.263E+01 -.386E+01 0.641E+01 -.533E-03 0.663E-03 -.369E-03 -.304E+02 -.488E+02 -.230E+02 0.331E+02 0.527E+02 0.294E+02 -.263E+01 -.386E+01 -.641E+01 0.533E-03 0.663E-03 0.369E-03 -.290E+01 0.802E+02 -.243E+01 0.363E+01 -.879E+02 0.177E+01 -.757E+00 0.767E+01 0.658E+00 -.143E-03 -.107E-03 0.292E-03 0.290E+01 0.802E+02 0.243E+01 -.363E+01 -.879E+02 -.177E+01 0.757E+00 0.767E+01 -.658E+00 0.143E-03 -.107E-03 -.292E-03 0.290E+01 -.802E+02 0.243E+01 -.363E+01 0.879E+02 -.177E+01 0.757E+00 -.767E+01 -.658E+00 0.143E-03 0.107E-03 -.292E-03 -.290E+01 -.802E+02 -.243E+01 0.363E+01 0.879E+02 0.177E+01 -.757E+00 -.767E+01 0.658E+00 -.143E-03 0.107E-03 0.292E-03 0.469E+02 -.107E+02 0.215E+02 -.537E+02 0.125E+02 -.253E+02 0.679E+01 -.180E+01 0.382E+01 -.292E-03 -.196E-03 0.244E-03 -.469E+02 -.107E+02 -.215E+02 0.537E+02 0.125E+02 0.253E+02 -.679E+01 -.180E+01 -.382E+01 0.292E-03 -.196E-03 -.244E-03 -.469E+02 0.107E+02 -.215E+02 0.537E+02 -.125E+02 0.253E+02 -.679E+01 0.180E+01 -.382E+01 0.292E-03 0.196E-03 -.244E-03 0.469E+02 0.107E+02 0.215E+02 -.537E+02 -.125E+02 -.253E+02 0.679E+01 0.180E+01 0.382E+01 -.292E-03 0.196E-03 0.244E-03 -.594E+02 -.119E-06 0.156E+02 0.665E+02 -.127E-05 -.181E+02 -.709E+01 0.424E-21 0.247E+01 -.902E-03 0.103E-07 -.211E-03 0.594E+02 0.119E-06 -.156E+02 -.665E+02 0.127E-05 0.181E+02 0.709E+01 -.424E-21 -.247E+01 0.902E-03 -.103E-07 0.211E-03 0.128E+02 0.241E-07 -.802E+02 -.132E+02 -.111E-06 0.884E+02 0.350E+00 0.424E-21 -.814E+01 0.237E-03 0.998E-08 -.183E-03 -.128E+02 -.241E-07 0.802E+02 0.132E+02 0.111E-06 -.884E+02 -.350E+00 -.424E-21 0.814E+01 -.237E-03 -.998E-08 0.183E-03 ----------------------------------------------------------------------------------------------- -.352E-10 0.151E-09 0.231E-09 -.242E-12 0.443E-12 -.711E-13 0.977E-14 0.318E-13 0.711E-14 -.275E-11 -.398E-10 0.783E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44757 -0.00000 3.87246 -0.006867 -0.000000 -0.006634 5.54234 -0.00000 5.49177 0.006867 -0.000000 0.006634 2.92910 -0.00000 8.89153 -0.003252 -0.000000 0.001353 16.06081 -0.00000 0.47270 0.003252 -0.000000 -0.001353 23.03374 4.93406 7.79495 -0.013808 -0.002446 0.004878 15.87934 4.93406 1.33440 0.013808 -0.002446 -0.004878 5.91776 3.09342 1.45184 0.013808 0.002446 -0.004878 13.07216 3.09342 7.91239 -0.013808 0.002446 0.004878 9.49496 -0.00000 4.68211 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.51417 4.01374 4.74084 -0.000000 -0.000000 -0.000000 14.47575 4.01374 4.62339 -0.000000 -0.000000 -0.000000 19.73035 4.01459 2.13805 -0.015024 0.015104 -0.011516 19.18273 4.01459 6.99130 0.015024 0.015104 0.011516 9.22115 4.01290 7.10874 0.015024 -0.015104 0.011516 9.76877 4.01290 2.25549 -0.015024 -0.015104 -0.011516 21.35493 5.27509 4.71280 0.002751 -0.015953 0.017768 17.55814 5.27509 4.41654 -0.002751 -0.015953 -0.017768 7.59656 2.75240 4.53398 -0.002751 0.015953 -0.017768 11.39335 2.75240 4.83024 0.002751 0.015953 0.017768 17.06021 2.75323 9.27679 -0.004528 0.013073 -0.018156 21.85286 2.75323 -0.14744 0.004528 0.013073 0.018156 11.89128 5.27425 -0.03000 0.004528 -0.013073 0.018156 7.09863 5.27425 9.39423 -0.004528 -0.013073 -0.018156 3.91894 -0.00000 2.55233 -0.007340 -0.000000 0.009163 15.07098 -0.00000 6.81190 0.007340 -0.000000 -0.009163 2.26094 -0.00000 5.78968 -0.007712 -0.000000 0.009106 16.72897 -0.00000 3.57455 0.007712 -0.000000 -0.009106 23.45156 6.23106 1.00612 0.012650 0.002336 0.002084 15.46152 6.23106 8.12322 -0.012650 0.002336 -0.002084 5.49994 1.79643 8.24067 -0.012650 -0.002336 -0.002084 13.48998 1.79643 1.12356 0.012650 -0.002336 0.002084 20.45875 3.86462 8.57887 -0.005492 -0.007383 -0.013650 18.45432 3.86462 0.55048 0.005492 -0.007383 0.013650 8.49274 4.16287 0.66792 0.005492 0.007383 0.013650 10.49717 4.16287 8.69631 -0.005492 0.007383 -0.013650 20.95135 4.16788 3.81738 -0.009157 0.023635 -0.013640 17.96172 4.16788 5.31197 0.009157 0.023635 0.013640 8.00014 3.85960 5.42941 0.009157 -0.023635 0.013640 10.98977 3.85960 3.93482 -0.009157 -0.023635 -0.013640 20.77301 5.08417 6.05574 -0.010652 -0.003433 0.017209 18.14006 5.08417 3.07361 0.010652 -0.003433 -0.017209 8.17848 2.94331 3.19105 0.010652 0.003433 -0.017209 10.81143 2.94331 6.17318 -0.010652 0.003433 0.017209 20.90862 6.59081 4.12972 0.030071 -0.027993 -0.020344 18.00446 6.59081 4.99963 -0.030071 -0.027993 0.020344 8.04288 1.43667 5.11707 -0.030071 0.027993 0.020344 10.94704 1.43667 4.24716 0.030071 0.027993 -0.020344 20.39895 1.45203 8.87795 0.011622 0.007454 -0.016866 18.51412 1.45203 0.25140 -0.011622 0.007454 0.016866 8.55254 6.57545 0.36884 -0.011622 -0.007454 0.016866 10.43737 6.57545 8.99539 0.011622 -0.007454 -0.016866 21.31888 2.95666 1.22978 -0.042158 0.014280 0.040708 17.59419 2.95666 7.89957 0.042158 0.014280 -0.040708 7.63261 5.07082 8.01701 0.042158 -0.014280 -0.040708 11.35730 5.07082 1.34722 -0.042158 -0.014280 0.040708 22.84240 5.34612 4.81775 -0.011275 0.014752 -0.014257 16.07067 5.34612 4.31159 0.011275 0.014752 0.014257 6.10909 2.68136 4.42904 0.011275 -0.014752 0.014257 12.88082 2.68136 4.93519 -0.011275 -0.014752 -0.014257 3.39909 2.69303 0.10974 0.031420 -0.003778 -0.031108 15.59082 2.69303 9.25449 -0.031420 -0.003778 0.031108 25.55240 5.33445 9.13705 -0.031420 0.003778 0.031108 13.36067 5.33445 -0.00770 0.031420 0.003778 -0.031108 0.75989 -0.00000 1.92966 0.001510 -0.000000 0.018476 18.23003 -0.00000 7.43457 -0.001510 -0.000000 -0.018476 10.00961 -0.00000 6.64514 0.015787 -0.000000 0.011532 8.98030 -0.00000 2.71909 -0.015787 -0.000000 -0.011532 3.65255 2.74127 6.12711 0.010079 -0.018058 0.010498 15.33737 2.74127 3.23712 -0.010079 -0.018058 -0.010498 25.29895 5.28621 3.11968 -0.010079 0.018058 -0.010498 13.61413 5.28621 6.00967 0.010079 0.018058 0.010498 20.45459 5.84215 1.48279 -0.004843 -0.016352 -0.002578 18.45848 5.84215 7.64655 0.004843 -0.016352 0.002578 8.49690 2.18534 7.76399 0.004843 0.016352 0.002578 10.49301 2.18534 1.60023 -0.004843 0.016352 -0.002578 19.84208 2.18746 6.23637 -0.005213 0.010757 -0.003589 19.07099 2.18746 2.89298 0.005213 0.010757 0.003589 9.10941 5.84002 3.01042 0.005213 -0.010757 0.003589 9.88050 5.84002 6.35381 -0.005213 -0.010757 -0.003589 3.61232 3.00181 3.19617 0.001137 -0.017331 0.002936 15.37760 3.00181 6.16806 -0.001137 -0.017331 -0.002936 25.33918 5.02567 6.05062 -0.001137 0.017331 -0.002936 13.57390 5.02567 3.07872 0.001137 0.017331 0.002936 12.28653 -0.00000 7.93314 0.020549 -0.000000 0.004961 6.70338 -0.00000 1.43109 -0.020549 -0.000000 -0.004961 1.72637 -0.00000 2.11284 -0.003885 -0.000000 -0.022121 17.26354 -0.00000 7.25139 0.003885 -0.000000 0.022121 0.32299 -0.00000 2.79699 -0.025655 -0.000000 0.019960 18.66692 -0.00000 6.56723 0.025655 -0.000000 -0.019960 10.92720 -0.00000 7.03941 0.007153 -0.000000 0.021931 8.06271 -0.00000 2.32482 -0.007153 -0.000000 -0.021931 9.41887 -0.00000 7.41659 0.000525 -0.000000 -0.007318 9.57104 -0.00000 1.94764 -0.000525 -0.000000 0.007318 4.26947 2.44399 6.86427 -0.006092 0.001756 -0.008565 14.72044 2.44399 2.49996 0.006092 0.001756 0.008565 24.68202 5.58349 2.38251 0.006092 -0.001756 0.008565 14.23105 5.58349 6.74683 -0.006092 -0.001756 -0.008565 3.12104 1.93622 5.89429 0.011706 0.008360 0.007048 15.86888 1.93622 3.46994 -0.011706 0.008360 -0.007048 25.83046 6.09126 3.35250 -0.011706 -0.008360 -0.007048 13.08262 6.09126 5.77685 0.011706 -0.008360 0.007048 21.34663 5.80312 1.05702 0.003293 0.005895 0.000748 17.56644 5.80312 8.07232 -0.003293 0.005895 -0.000748 7.60486 2.22436 8.18977 -0.003293 -0.005895 -0.000748 11.38505 2.22436 1.17446 0.003293 -0.005895 0.000748 20.63176 6.28319 2.34928 -0.002176 0.004352 -0.000888 18.28131 6.28319 6.78007 0.002176 0.004352 0.000888 8.31973 1.74429 6.89751 0.002176 -0.004352 0.000888 10.67018 1.74429 2.46672 -0.002176 -0.004352 -0.000888 20.51460 2.11621 5.53453 0.007038 0.007296 -0.001924 18.39847 2.11621 3.59482 -0.007038 0.007296 0.001924 8.43689 5.91128 3.71226 -0.007038 -0.007296 0.001924 10.55302 5.91128 5.65197 0.007038 -0.007296 -0.001924 20.19346 1.70463 7.02313 0.010329 -0.017352 -0.011851 18.71961 1.70463 2.10622 -0.010329 -0.017352 0.011851 8.75803 6.32285 2.22366 -0.010329 0.017352 0.011851 10.23188 6.32285 7.14057 0.010329 0.017352 -0.011851 3.70058 2.02035 3.10612 0.002257 0.002544 0.011642 15.28934 2.02035 6.25811 -0.002257 0.002544 -0.011642 25.25092 6.00714 6.14067 -0.002257 -0.002544 -0.011642 13.66216 6.00714 2.98868 0.002257 -0.002544 0.011642 22.69550 3.21114 2.48793 -0.005598 0.010453 -0.003194 16.21757 3.21114 6.64142 0.005598 0.010453 0.003194 6.25599 4.81635 6.75886 0.005598 -0.010453 0.003194 12.73392 4.81635 2.60537 -0.005598 -0.010453 -0.003194 13.23268 -0.00000 7.63438 0.005120 -0.000000 -0.028141 5.75723 -0.00000 1.72985 -0.005120 -0.000000 0.028141 12.27148 -0.00000 8.91391 -0.035260 -0.000000 -0.001700 6.71843 -0.00000 0.45032 0.035260 -0.000000 0.001700 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8440277593 eV energy without entropy= -689.8440277593 energy(sigma->0) = -689.84402776 d Force = 0.1284843E-02[ 0.819E-03, 0.175E-02] d Energy = 0.1238216E-02 0.466E-04 d Force =-0.8727998E+00[-0.870E+00,-0.875E+00] d Ewald =-0.1409073E+01 0.536E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1028016E-01 (-0.5766328E+00) number of electron 560.0000011 magnetization augmentation part 35.0860423 magnetization free energy = -0.677543596874E+03 energy without entropy= -0.677543596874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.1238658E-01 (-0.1310731E-01) number of electron 560.0000011 magnetization augmentation part 35.0825586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8581 0.8581 free energy = -0.677555983457E+03 energy without entropy= -0.677555983457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4685168E-03 (-0.1815641E-03) number of electron 560.0000011 magnetization augmentation part 35.0813163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5313 1.0150 2.0476 free energy = -0.677555514940E+03 energy without entropy= -0.677555514940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1729368E-03 (-0.1787863E-03) number of electron 560.0000011 magnetization augmentation part 35.0814608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 2.2599 1.0275 0.8181 free energy = -0.677555342004E+03 energy without entropy= -0.677555342004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2428825E-04 (-0.3137699E-04) number of electron 560.0000011 magnetization augmentation part 35.0817673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 2.4271 1.1208 1.1208 0.7742 free energy = -0.677555366292E+03 energy without entropy= -0.677555366292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.5140158E-05 (-0.4370091E-05) number of electron 560.0000011 magnetization augmentation part 35.0817673 magnetization free energy = -0.677555361152E+03 energy without entropy= -0.677555361152E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5516 2 -35.5516 3 -35.1832 4 -35.1832 5 -35.0976 6 -35.0976 7 -35.0976 8 -35.0976 9 -39.1640 10 -39.2214 11 -39.1033 12 -39.1033 13 -39.0903 14 -39.0903 15 -39.0903 16 -39.0903 17 -95.1598 18 -95.1598 19 -95.1598 20 -95.1598 21 -94.8866 22 -94.8866 23 -94.8866 24 -94.8866 25 -93.8960 26 -93.8960 27 -93.3721 28 -93.3721 29 -93.2633 30 -93.2633 31 -93.2633 32 -93.2633 33 -74.4546 34 -74.4546 35 -74.4546 36 -74.4546 37 -74.6598 38 -74.6598 39 -74.6598 40 -74.6598 41 -74.6285 42 -74.6285 43 -74.6285 44 -74.6285 45 -74.8463 46 -74.8463 47 -74.8463 48 -74.8463 49 -74.6455 50 -74.6455 51 -74.6455 52 -74.6455 53 -74.5250 54 -74.5250 55 -74.5250 56 -74.5250 57 -74.7330 58 -74.7330 59 -74.7330 60 -74.7330 61 -74.2143 62 -74.2143 63 -74.2143 64 -74.2143 65 -75.2452 66 -75.2452 67 -74.9323 68 -74.9323 69 -75.1412 70 -75.1412 71 -75.1412 72 -75.1412 73 -74.8867 74 -74.8867 75 -74.8867 76 -74.8867 77 -75.3531 78 -75.3531 79 -75.3531 80 -75.3531 81 -75.1728 82 -75.1728 83 -75.1728 84 -75.1728 85 -75.0900 86 -75.0900 87 -38.7642 88 -38.7642 89 -39.1396 90 -39.1396 91 -38.0958 92 -38.0958 93 -39.0035 94 -39.0035 95 -38.2973 96 -38.2973 97 -38.2973 98 -38.2973 99 -38.6040 100 -38.6040 101 -38.6040 102 -38.6040 103 -38.2606 104 -38.2606 105 -38.2606 106 -38.2606 107 -38.5262 108 -38.5262 109 -38.5262 110 -38.5262 111 -39.1148 112 -39.1148 113 -39.1148 114 -39.1148 115 -38.7865 116 -38.7865 117 -38.7865 118 -38.7865 119 -38.6727 120 -38.6727 121 -38.6727 122 -38.6727 123 -38.5108 124 -38.5108 125 -38.5108 126 -38.5108 127 -38.6054 128 -38.6054 129 -38.7559 130 -38.7559 E-fermi : -0.2870 XC(G=0): -8.5119 alpha+bet : -7.6818 Fermi energy: -0.2869701264 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2673 2.00000 2 -28.2673 2.00000 3 -27.9165 2.00000 4 -27.9164 2.00000 5 -27.8259 2.00000 6 -27.8258 2.00000 7 -27.8198 2.00000 8 -27.8197 2.00000 9 -23.5729 2.00000 10 -23.5642 2.00000 11 -23.5081 2.00000 12 -23.5052 2.00000 13 -23.2917 2.00000 14 -23.2859 2.00000 15 -23.2317 2.00000 16 -23.2272 2.00000 17 -20.1189 2.00000 18 -20.0954 2.00000 19 -20.0520 2.00000 20 -20.0320 2.00000 21 -19.9664 2.00000 22 -19.9421 2.00000 23 -19.9362 2.00000 24 -19.9345 2.00000 25 -19.8819 2.00000 26 -19.8635 2.00000 27 -19.8435 2.00000 28 -19.8429 2.00000 29 -19.7515 2.00000 30 -19.7483 2.00000 31 -19.7064 2.00000 32 -19.7023 2.00000 33 -19.7004 2.00000 34 -19.6911 2.00000 35 -19.6809 2.00000 36 -19.6631 2.00000 37 -19.4466 2.00000 38 -19.4177 2.00000 39 -19.3913 2.00000 40 -19.3880 2.00000 41 -19.3456 2.00000 42 -19.3436 2.00000 43 -19.3112 2.00000 44 -19.3058 2.00000 45 -19.2931 2.00000 46 -19.2913 2.00000 47 -19.2527 2.00000 48 -19.2443 2.00000 49 -19.2214 2.00000 50 -19.1820 2.00000 51 -19.1393 2.00000 52 -19.0993 2.00000 53 -19.0978 2.00000 54 -19.0942 2.00000 55 -19.0616 2.00000 56 -19.0455 2.00000 57 -19.0452 2.00000 58 -19.0409 2.00000 59 -18.9981 2.00000 60 -18.9847 2.00000 61 -18.9462 2.00000 62 -18.9260 2.00000 63 -13.5459 2.00000 64 -13.5445 2.00000 65 -13.0075 2.00000 66 -13.0018 2.00000 67 -12.9505 2.00000 68 -12.9478 2.00000 69 -12.8735 2.00000 70 -12.8705 2.00000 71 -11.7678 2.00000 72 -11.7661 2.00000 73 -11.7657 2.00000 74 -11.7656 2.00000 75 -11.7410 2.00000 76 -11.7408 2.00000 77 -11.4500 2.00000 78 -11.4456 2.00000 79 -11.4188 2.00000 80 -11.4150 2.00000 81 -11.4147 2.00000 82 -11.4120 2.00000 83 -11.3962 2.00000 84 -11.3932 2.00000 85 -11.3682 2.00000 86 -11.3651 2.00000 87 -11.3391 2.00000 88 -11.3352 2.00000 89 -11.3128 2.00000 90 -11.3100 2.00000 91 -11.3091 2.00000 92 -11.3082 2.00000 93 -11.2975 2.00000 94 -11.2957 2.00000 95 -9.6256 2.00000 96 -9.4563 2.00000 97 -9.4203 2.00000 98 -9.2774 2.00000 99 -9.2538 2.00000 100 -9.0399 2.00000 101 -9.0319 2.00000 102 -8.8791 2.00000 103 -8.1626 2.00000 104 -8.0359 2.00000 105 -7.9592 2.00000 106 -7.9004 2.00000 107 -7.9001 2.00000 108 -7.8665 2.00000 109 -7.7922 2.00000 110 -7.7855 2.00000 111 -7.7516 2.00000 112 -7.6865 2.00000 113 -7.6801 2.00000 114 -7.6547 2.00000 115 -7.6315 2.00000 116 -7.5968 2.00000 117 -7.5814 2.00000 118 -7.5504 2.00000 119 -7.5101 2.00000 120 -7.5010 2.00000 121 -7.4343 2.00000 122 -7.3541 2.00000 123 -7.3539 2.00000 124 -7.2397 2.00000 125 -7.1600 2.00000 126 -7.1511 2.00000 127 -7.1200 2.00000 128 -7.0544 2.00000 129 -6.9491 2.00000 130 -6.9083 2.00000 131 -6.8110 2.00000 132 -6.8063 2.00000 133 -6.7645 2.00000 134 -6.7559 2.00000 135 -6.6987 2.00000 136 -6.6653 2.00000 137 -6.5630 2.00000 138 -6.5488 2.00000 139 -6.5449 2.00000 140 -6.4245 2.00000 141 -6.4121 2.00000 142 -6.3996 2.00000 143 -6.2760 2.00000 144 -6.2680 2.00000 145 -6.1195 2.00000 146 -6.1154 2.00000 147 -5.9297 2.00000 148 -5.8889 2.00000 149 -5.5369 2.00000 150 -5.5001 2.00000 151 -5.3660 2.00000 152 -5.3509 2.00000 153 -5.1393 2.00000 154 -5.1022 2.00000 155 -5.0810 2.00000 156 -5.0244 2.00000 157 -5.0131 2.00000 158 -4.8506 2.00000 159 -4.7523 2.00000 160 -4.7334 2.00000 161 -4.7252 2.00000 162 -4.6146 2.00000 163 -4.6138 2.00000 164 -4.5670 2.00000 165 -4.5082 2.00000 166 -4.4862 2.00000 167 -4.3255 2.00000 168 -4.3103 2.00000 169 -3.9791 2.00000 170 -3.8895 2.00000 171 -3.8551 2.00000 172 -3.8158 2.00000 173 -3.7834 2.00000 174 -3.7601 2.00000 175 -3.6829 2.00000 176 -3.6609 2.00000 177 -3.6392 2.00000 178 -3.6095 2.00000 179 -3.5675 2.00000 180 -3.5210 2.00000 181 -3.4343 2.00000 182 -3.4327 2.00000 183 -3.4306 2.00000 184 -3.4043 2.00000 185 -3.3659 2.00000 186 -3.3490 2.00000 187 -3.3171 2.00000 188 -3.2939 2.00000 189 -3.2902 2.00000 190 -3.2669 2.00000 191 -3.2031 2.00000 192 -3.1665 2.00000 193 -3.1430 2.00000 194 -3.1239 2.00000 195 -3.0868 2.00000 196 -3.0138 2.00000 197 -3.0125 2.00000 198 -2.9938 2.00000 199 -2.9734 2.00000 200 -2.9222 2.00000 201 -2.9094 2.00000 202 -2.8307 2.00000 203 -2.7730 2.00000 204 -2.7702 2.00000 205 -2.7561 2.00000 206 -2.7334 2.00000 207 -2.7097 2.00000 208 -2.6897 2.00000 209 -2.5814 2.00000 210 -2.5635 2.00000 211 -2.4766 2.00000 212 -2.4414 2.00000 213 -2.4406 2.00000 214 -2.4282 2.00000 215 -2.3629 2.00000 216 -2.3577 2.00000 217 -2.3503 2.00000 218 -2.2795 2.00000 219 -2.2671 2.00000 220 -2.1871 2.00000 221 -2.1157 2.00000 222 -2.1095 2.00000 223 -2.1011 2.00000 224 -1.9775 2.00000 225 -1.9767 2.00000 226 -1.9618 2.00000 227 -1.9462 2.00000 228 -1.9303 2.00000 229 -1.7177 2.00000 230 -1.7169 2.00000 231 -1.7140 2.00000 232 -1.6899 2.00000 233 -1.6566 2.00000 234 -1.6553 2.00000 235 -1.6004 2.00000 236 -1.5604 2.00000 237 -1.4654 2.00000 238 -1.4595 2.00000 239 -1.4587 2.00000 240 -1.3783 2.00000 241 -1.3453 2.00000 242 -1.3442 2.00000 243 -1.3328 2.00000 244 -1.3300 2.00000 245 -1.3039 2.00000 246 -1.2593 2.00000 247 -1.2488 2.00000 248 -1.2349 2.00000 249 -1.2316 2.00000 250 -1.2030 2.00000 251 -1.1692 2.00000 252 -1.1451 2.00000 253 -1.1417 2.00000 254 -1.1099 2.00000 255 -1.1068 2.00000 256 -1.0926 2.00000 257 -1.0754 2.00000 258 -1.0655 2.00000 259 -1.0552 2.00000 260 -1.0448 2.00000 261 -1.0218 2.00000 262 -1.0169 2.00000 263 -1.0146 2.00000 264 -1.0076 2.00000 265 -1.0071 2.00000 266 -0.9886 2.00000 267 -0.9361 2.00000 268 -0.9294 2.00000 269 -0.9049 2.00000 270 -0.8858 2.00000 271 -0.8471 2.00000 272 -0.8430 2.00000 273 -0.8408 2.00000 274 -0.8148 2.00000 275 -0.7445 2.00000 276 -0.7416 2.00000 277 -0.7298 2.00000 278 -0.7216 2.00000 279 -0.5318 2.00000 280 -0.5230 2.00000 281 4.4149 0.00000 282 5.5478 0.00000 283 5.7271 0.00000 284 6.0344 0.00000 285 6.1520 0.00000 286 6.3126 0.00000 287 6.3750 0.00000 288 6.4363 0.00000 289 6.5789 0.00000 290 6.6720 0.00000 291 6.7819 0.00000 292 6.8730 0.00000 293 6.9400 0.00000 294 6.9589 0.00000 295 7.1063 0.00000 296 7.1186 0.00000 297 7.1425 0.00000 298 7.2126 0.00000 299 7.3506 0.00000 300 7.4332 0.00000 301 7.4399 0.00000 302 7.4459 0.00000 303 7.5244 0.00000 304 7.5340 0.00000 305 7.5497 0.00000 306 7.5775 0.00000 307 7.5827 0.00000 308 7.6875 0.00000 309 7.7225 0.00000 310 7.7475 0.00000 311 7.7876 0.00000 312 7.7881 0.00000 313 7.8086 0.00000 314 7.9001 0.00000 315 7.9042 0.00000 316 7.9056 0.00000 317 7.9406 0.00000 318 7.9622 0.00000 319 7.9740 0.00000 320 8.0218 0.00000 321 8.0277 0.00000 322 8.0727 0.00000 323 8.1027 0.00000 324 8.1687 0.00000 325 8.2094 0.00000 326 8.2113 0.00000 327 8.2165 0.00000 328 8.2496 0.00000 329 8.3313 0.00000 330 8.3633 0.00000 331 8.4018 0.00000 332 8.4343 0.00000 333 8.4533 0.00000 334 8.4599 0.00000 335 8.4898 0.00000 336 8.5340 0.00000 337 8.5551 0.00000 338 8.5618 0.00000 339 8.6616 0.00000 340 8.6736 0.00000 341 8.6851 0.00000 342 8.7101 0.00000 343 8.7330 0.00000 344 8.7561 0.00000 345 8.7785 0.00000 346 8.8182 0.00000 347 8.8458 0.00000 348 8.8828 0.00000 349 8.8920 0.00000 350 8.9941 0.00000 351 8.9950 0.00000 352 8.9964 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2673 2.00000 2 -28.2673 2.00000 3 -27.9164 2.00000 4 -27.9164 2.00000 5 -27.8259 2.00000 6 -27.8259 2.00000 7 -27.8197 2.00000 8 -27.8197 2.00000 9 -23.5722 2.00000 10 -23.5650 2.00000 11 -23.5089 2.00000 12 -23.5044 2.00000 13 -23.2921 2.00000 14 -23.2855 2.00000 15 -23.2313 2.00000 16 -23.2276 2.00000 17 -20.1188 2.00000 18 -20.0949 2.00000 19 -20.0523 2.00000 20 -20.0330 2.00000 21 -19.9636 2.00000 22 -19.9411 2.00000 23 -19.9377 2.00000 24 -19.9351 2.00000 25 -19.8825 2.00000 26 -19.8637 2.00000 27 -19.8439 2.00000 28 -19.8430 2.00000 29 -19.7500 2.00000 30 -19.7496 2.00000 31 -19.7113 2.00000 32 -19.7012 2.00000 33 -19.6929 2.00000 34 -19.6922 2.00000 35 -19.6838 2.00000 36 -19.6625 2.00000 37 -19.4448 2.00000 38 -19.4179 2.00000 39 -19.3941 2.00000 40 -19.3880 2.00000 41 -19.3497 2.00000 42 -19.3395 2.00000 43 -19.3091 2.00000 44 -19.3087 2.00000 45 -19.2909 2.00000 46 -19.2909 2.00000 47 -19.2592 2.00000 48 -19.2409 2.00000 49 -19.2148 2.00000 50 -19.1869 2.00000 51 -19.1382 2.00000 52 -19.0996 2.00000 53 -19.0989 2.00000 54 -19.0938 2.00000 55 -19.0621 2.00000 56 -19.0454 2.00000 57 -19.0449 2.00000 58 -19.0403 2.00000 59 -18.9985 2.00000 60 -18.9844 2.00000 61 -18.9461 2.00000 62 -18.9263 2.00000 63 -13.5452 2.00000 64 -13.5452 2.00000 65 -13.0050 2.00000 66 -13.0044 2.00000 67 -12.9493 2.00000 68 -12.9490 2.00000 69 -12.8720 2.00000 70 -12.8717 2.00000 71 -11.7673 2.00000 72 -11.7667 2.00000 73 -11.7658 2.00000 74 -11.7655 2.00000 75 -11.7410 2.00000 76 -11.7409 2.00000 77 -11.4482 2.00000 78 -11.4480 2.00000 79 -11.4190 2.00000 80 -11.4189 2.00000 81 -11.4105 2.00000 82 -11.4104 2.00000 83 -11.3958 2.00000 84 -11.3955 2.00000 85 -11.3665 2.00000 86 -11.3664 2.00000 87 -11.3371 2.00000 88 -11.3370 2.00000 89 -11.3116 2.00000 90 -11.3112 2.00000 91 -11.3090 2.00000 92 -11.3088 2.00000 93 -11.2965 2.00000 94 -11.2965 2.00000 95 -9.6138 2.00000 96 -9.4886 2.00000 97 -9.4051 2.00000 98 -9.2899 2.00000 99 -9.2132 2.00000 100 -9.0912 2.00000 101 -8.9993 2.00000 102 -8.8850 2.00000 103 -8.1538 2.00000 104 -8.0372 2.00000 105 -7.9920 2.00000 106 -7.8998 2.00000 107 -7.8771 2.00000 108 -7.8620 2.00000 109 -7.7918 2.00000 110 -7.7885 2.00000 111 -7.7314 2.00000 112 -7.7298 2.00000 113 -7.6372 2.00000 114 -7.6361 2.00000 115 -7.6296 2.00000 116 -7.6220 2.00000 117 -7.5707 2.00000 118 -7.5661 2.00000 119 -7.5087 2.00000 120 -7.5005 2.00000 121 -7.4231 2.00000 122 -7.3703 2.00000 123 -7.3127 2.00000 124 -7.2529 2.00000 125 -7.1920 2.00000 126 -7.1476 2.00000 127 -7.1239 2.00000 128 -7.1237 2.00000 129 -6.8926 2.00000 130 -6.8782 2.00000 131 -6.8438 2.00000 132 -6.8067 2.00000 133 -6.7573 2.00000 134 -6.7144 2.00000 135 -6.7019 2.00000 136 -6.6618 2.00000 137 -6.6018 2.00000 138 -6.5646 2.00000 139 -6.5272 2.00000 140 -6.4217 2.00000 141 -6.4089 2.00000 142 -6.4070 2.00000 143 -6.2719 2.00000 144 -6.2701 2.00000 145 -6.1259 2.00000 146 -6.1069 2.00000 147 -5.9215 2.00000 148 -5.8975 2.00000 149 -5.5250 2.00000 150 -5.5080 2.00000 151 -5.3857 2.00000 152 -5.3473 2.00000 153 -5.1224 2.00000 154 -5.1037 2.00000 155 -5.0852 2.00000 156 -5.0410 2.00000 157 -4.9376 2.00000 158 -4.9081 2.00000 159 -4.7548 2.00000 160 -4.7507 2.00000 161 -4.6596 2.00000 162 -4.6369 2.00000 163 -4.6042 2.00000 164 -4.5834 2.00000 165 -4.5104 2.00000 166 -4.5008 2.00000 167 -4.3329 2.00000 168 -4.3070 2.00000 169 -3.9889 2.00000 170 -3.9034 2.00000 171 -3.8336 2.00000 172 -3.8134 2.00000 173 -3.7808 2.00000 174 -3.7529 2.00000 175 -3.7005 2.00000 176 -3.6985 2.00000 177 -3.6034 2.00000 178 -3.6018 2.00000 179 -3.5736 2.00000 180 -3.5453 2.00000 181 -3.4358 2.00000 182 -3.4315 2.00000 183 -3.4101 2.00000 184 -3.3909 2.00000 185 -3.3510 2.00000 186 -3.3493 2.00000 187 -3.3232 2.00000 188 -3.3156 2.00000 189 -3.2755 2.00000 190 -3.2665 2.00000 191 -3.2131 2.00000 192 -3.1436 2.00000 193 -3.1354 2.00000 194 -3.1100 2.00000 195 -3.0869 2.00000 196 -3.0537 2.00000 197 -3.0470 2.00000 198 -3.0092 2.00000 199 -2.9559 2.00000 200 -2.9022 2.00000 201 -2.8649 2.00000 202 -2.8549 2.00000 203 -2.7657 2.00000 204 -2.7626 2.00000 205 -2.7457 2.00000 206 -2.7388 2.00000 207 -2.7093 2.00000 208 -2.6947 2.00000 209 -2.5894 2.00000 210 -2.5585 2.00000 211 -2.4669 2.00000 212 -2.4644 2.00000 213 -2.4131 2.00000 214 -2.4100 2.00000 215 -2.3708 2.00000 216 -2.3589 2.00000 217 -2.3535 2.00000 218 -2.3228 2.00000 219 -2.2671 2.00000 220 -2.1620 2.00000 221 -2.1278 2.00000 222 -2.1018 2.00000 223 -2.0950 2.00000 224 -1.9854 2.00000 225 -1.9809 2.00000 226 -1.9565 2.00000 227 -1.9523 2.00000 228 -1.9378 2.00000 229 -1.7170 2.00000 230 -1.7143 2.00000 231 -1.6997 2.00000 232 -1.6812 2.00000 233 -1.6740 2.00000 234 -1.6316 2.00000 235 -1.5855 2.00000 236 -1.5815 2.00000 237 -1.4794 2.00000 238 -1.4792 2.00000 239 -1.4390 2.00000 240 -1.3700 2.00000 241 -1.3691 2.00000 242 -1.3463 2.00000 243 -1.3138 2.00000 244 -1.3137 2.00000 245 -1.3025 2.00000 246 -1.2711 2.00000 247 -1.2604 2.00000 248 -1.2478 2.00000 249 -1.2212 2.00000 250 -1.1914 2.00000 251 -1.1800 2.00000 252 -1.1472 2.00000 253 -1.1423 2.00000 254 -1.1343 2.00000 255 -1.1044 2.00000 256 -1.0991 2.00000 257 -1.0870 2.00000 258 -1.0532 2.00000 259 -1.0461 2.00000 260 -1.0336 2.00000 261 -1.0299 2.00000 262 -1.0103 2.00000 263 -1.0024 2.00000 264 -0.9978 2.00000 265 -0.9781 2.00000 266 -0.9627 2.00000 267 -0.9526 2.00000 268 -0.9436 2.00000 269 -0.9164 2.00000 270 -0.9023 2.00000 271 -0.8760 2.00000 272 -0.8442 2.00000 273 -0.8407 2.00000 274 -0.8104 2.00000 275 -0.7588 2.00000 276 -0.7360 2.00000 277 -0.7249 2.00000 278 -0.6932 2.00000 279 -0.5407 2.00000 280 -0.5302 2.00000 281 4.7626 0.00000 282 4.9281 0.00000 283 5.8413 0.00000 284 5.9089 0.00000 285 6.1846 0.00000 286 6.3686 0.00000 287 6.3951 0.00000 288 6.4870 0.00000 289 6.6405 0.00000 290 6.7465 0.00000 291 6.8764 0.00000 292 6.9599 0.00000 293 7.0089 0.00000 294 7.0321 0.00000 295 7.0408 0.00000 296 7.1710 0.00000 297 7.1794 0.00000 298 7.2866 0.00000 299 7.3058 0.00000 300 7.3122 0.00000 301 7.3846 0.00000 302 7.3926 0.00000 303 7.4917 0.00000 304 7.5431 0.00000 305 7.5638 0.00000 306 7.6045 0.00000 307 7.6405 0.00000 308 7.6435 0.00000 309 7.6695 0.00000 310 7.7221 0.00000 311 7.7388 0.00000 312 7.7689 0.00000 313 7.7944 0.00000 314 7.8153 0.00000 315 7.8490 0.00000 316 7.9030 0.00000 317 7.9227 0.00000 318 7.9597 0.00000 319 7.9942 0.00000 320 8.0156 0.00000 321 8.0414 0.00000 322 8.0988 0.00000 323 8.1118 0.00000 324 8.1599 0.00000 325 8.2249 0.00000 326 8.2272 0.00000 327 8.2444 0.00000 328 8.2610 0.00000 329 8.3217 0.00000 330 8.3290 0.00000 331 8.3382 0.00000 332 8.3902 0.00000 333 8.4261 0.00000 334 8.4715 0.00000 335 8.5119 0.00000 336 8.5534 0.00000 337 8.5585 0.00000 338 8.6080 0.00000 339 8.6267 0.00000 340 8.6850 0.00000 341 8.7045 0.00000 342 8.7087 0.00000 343 8.7287 0.00000 344 8.7526 0.00000 345 8.7588 0.00000 346 8.8123 0.00000 347 8.8782 0.00000 348 8.9060 0.00000 349 8.9156 0.00000 350 8.9525 0.00000 351 8.9703 0.00000 352 8.9990 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2673 2.00000 2 -28.2673 2.00000 3 -27.9165 2.00000 4 -27.9164 2.00000 5 -27.8259 2.00000 6 -27.8258 2.00000 7 -27.8198 2.00000 8 -27.8197 2.00000 9 -23.5715 2.00000 10 -23.5657 2.00000 11 -23.5097 2.00000 12 -23.5036 2.00000 13 -23.2925 2.00000 14 -23.2851 2.00000 15 -23.2308 2.00000 16 -23.2280 2.00000 17 -20.1191 2.00000 18 -20.0951 2.00000 19 -20.0518 2.00000 20 -20.0322 2.00000 21 -19.9610 2.00000 22 -19.9419 2.00000 23 -19.9384 2.00000 24 -19.9373 2.00000 25 -19.8834 2.00000 26 -19.8627 2.00000 27 -19.8460 2.00000 28 -19.8414 2.00000 29 -19.7511 2.00000 30 -19.7482 2.00000 31 -19.7139 2.00000 32 -19.6971 2.00000 33 -19.6934 2.00000 34 -19.6908 2.00000 35 -19.6867 2.00000 36 -19.6617 2.00000 37 -19.4432 2.00000 38 -19.4180 2.00000 39 -19.3963 2.00000 40 -19.3876 2.00000 41 -19.3544 2.00000 42 -19.3352 2.00000 43 -19.3112 2.00000 44 -19.3064 2.00000 45 -19.2906 2.00000 46 -19.2897 2.00000 47 -19.2655 2.00000 48 -19.2339 2.00000 49 -19.2108 2.00000 50 -19.1923 2.00000 51 -19.1392 2.00000 52 -19.0995 2.00000 53 -19.0987 2.00000 54 -19.0935 2.00000 55 -19.0626 2.00000 56 -19.0452 2.00000 57 -19.0447 2.00000 58 -19.0398 2.00000 59 -18.9990 2.00000 60 -18.9841 2.00000 61 -18.9461 2.00000 62 -18.9265 2.00000 63 -13.5458 2.00000 64 -13.5446 2.00000 65 -13.0072 2.00000 66 -13.0022 2.00000 67 -12.9500 2.00000 68 -12.9480 2.00000 69 -12.8738 2.00000 70 -12.8700 2.00000 71 -11.7672 2.00000 72 -11.7667 2.00000 73 -11.7661 2.00000 74 -11.7654 2.00000 75 -11.7411 2.00000 76 -11.7408 2.00000 77 -11.4498 2.00000 78 -11.4459 2.00000 79 -11.4185 2.00000 80 -11.4156 2.00000 81 -11.4154 2.00000 82 -11.4114 2.00000 83 -11.3969 2.00000 84 -11.3927 2.00000 85 -11.3679 2.00000 86 -11.3659 2.00000 87 -11.3393 2.00000 88 -11.3350 2.00000 89 -11.3131 2.00000 90 -11.3098 2.00000 91 -11.3094 2.00000 92 -11.3078 2.00000 93 -11.2975 2.00000 94 -11.2958 2.00000 95 -9.6256 2.00000 96 -9.4504 2.00000 97 -9.4116 2.00000 98 -9.2684 2.00000 99 -9.2536 2.00000 100 -9.0734 2.00000 101 -9.0625 2.00000 102 -8.8353 2.00000 103 -8.1558 2.00000 104 -8.0430 2.00000 105 -7.9745 2.00000 106 -7.9115 2.00000 107 -7.8932 2.00000 108 -7.8597 2.00000 109 -7.8096 2.00000 110 -7.7862 2.00000 111 -7.7435 2.00000 112 -7.6626 2.00000 113 -7.6564 2.00000 114 -7.6463 2.00000 115 -7.6412 2.00000 116 -7.5983 2.00000 117 -7.5752 2.00000 118 -7.5603 2.00000 119 -7.5051 2.00000 120 -7.4845 2.00000 121 -7.4195 2.00000 122 -7.3960 2.00000 123 -7.3578 2.00000 124 -7.2582 2.00000 125 -7.1566 2.00000 126 -7.1416 2.00000 127 -7.1260 2.00000 128 -7.0671 2.00000 129 -6.9848 2.00000 130 -6.9173 2.00000 131 -6.7790 2.00000 132 -6.7749 2.00000 133 -6.7667 2.00000 134 -6.7207 2.00000 135 -6.6829 2.00000 136 -6.6748 2.00000 137 -6.6103 2.00000 138 -6.5762 2.00000 139 -6.5295 2.00000 140 -6.4137 2.00000 141 -6.4093 2.00000 142 -6.4004 2.00000 143 -6.2805 2.00000 144 -6.2641 2.00000 145 -6.1355 2.00000 146 -6.0952 2.00000 147 -5.9135 2.00000 148 -5.9064 2.00000 149 -5.5567 2.00000 150 -5.4569 2.00000 151 -5.4074 2.00000 152 -5.3438 2.00000 153 -5.1353 2.00000 154 -5.1204 2.00000 155 -5.0499 2.00000 156 -5.0393 2.00000 157 -4.9645 2.00000 158 -4.8612 2.00000 159 -4.7963 2.00000 160 -4.7443 2.00000 161 -4.6726 2.00000 162 -4.6267 2.00000 163 -4.6107 2.00000 164 -4.5538 2.00000 165 -4.5208 2.00000 166 -4.5078 2.00000 167 -4.3373 2.00000 168 -4.3046 2.00000 169 -4.0041 2.00000 170 -3.8826 2.00000 171 -3.8556 2.00000 172 -3.8114 2.00000 173 -3.7755 2.00000 174 -3.7707 2.00000 175 -3.6874 2.00000 176 -3.6545 2.00000 177 -3.6361 2.00000 178 -3.5885 2.00000 179 -3.5684 2.00000 180 -3.5575 2.00000 181 -3.4642 2.00000 182 -3.4240 2.00000 183 -3.4133 2.00000 184 -3.3925 2.00000 185 -3.3572 2.00000 186 -3.3398 2.00000 187 -3.3245 2.00000 188 -3.2991 2.00000 189 -3.2779 2.00000 190 -3.2553 2.00000 191 -3.2137 2.00000 192 -3.1784 2.00000 193 -3.1433 2.00000 194 -3.1040 2.00000 195 -3.0728 2.00000 196 -3.0427 2.00000 197 -3.0329 2.00000 198 -2.9824 2.00000 199 -2.9685 2.00000 200 -2.9006 2.00000 201 -2.8762 2.00000 202 -2.8255 2.00000 203 -2.7690 2.00000 204 -2.7667 2.00000 205 -2.7610 2.00000 206 -2.7315 2.00000 207 -2.7307 2.00000 208 -2.6799 2.00000 209 -2.5999 2.00000 210 -2.5531 2.00000 211 -2.4936 2.00000 212 -2.4508 2.00000 213 -2.4038 2.00000 214 -2.3999 2.00000 215 -2.3883 2.00000 216 -2.3596 2.00000 217 -2.3570 2.00000 218 -2.2666 2.00000 219 -2.2588 2.00000 220 -2.2023 2.00000 221 -2.1102 2.00000 222 -2.1073 2.00000 223 -2.1022 2.00000 224 -1.9916 2.00000 225 -1.9892 2.00000 226 -1.9755 2.00000 227 -1.9498 2.00000 228 -1.9306 2.00000 229 -1.7144 2.00000 230 -1.7073 2.00000 231 -1.7029 2.00000 232 -1.6828 2.00000 233 -1.6762 2.00000 234 -1.6315 2.00000 235 -1.5817 2.00000 236 -1.5787 2.00000 237 -1.4718 2.00000 238 -1.4711 2.00000 239 -1.4579 2.00000 240 -1.3940 2.00000 241 -1.3766 2.00000 242 -1.3327 2.00000 243 -1.3265 2.00000 244 -1.3219 2.00000 245 -1.2929 2.00000 246 -1.2867 2.00000 247 -1.2424 2.00000 248 -1.2271 2.00000 249 -1.2188 2.00000 250 -1.1942 2.00000 251 -1.1761 2.00000 252 -1.1494 2.00000 253 -1.1484 2.00000 254 -1.1334 2.00000 255 -1.0981 2.00000 256 -1.0777 2.00000 257 -1.0761 2.00000 258 -1.0712 2.00000 259 -1.0547 2.00000 260 -1.0494 2.00000 261 -1.0383 2.00000 262 -1.0335 2.00000 263 -0.9926 2.00000 264 -0.9777 2.00000 265 -0.9759 2.00000 266 -0.9656 2.00000 267 -0.9583 2.00000 268 -0.9253 2.00000 269 -0.9034 2.00000 270 -0.8902 2.00000 271 -0.8864 2.00000 272 -0.8674 2.00000 273 -0.8402 2.00000 274 -0.8117 2.00000 275 -0.7553 2.00000 276 -0.7423 2.00000 277 -0.7229 2.00000 278 -0.6993 2.00000 279 -0.5377 2.00000 280 -0.5239 2.00000 281 4.9510 0.00000 282 5.1202 0.00000 283 5.2060 0.00000 284 5.7220 0.00000 285 6.3093 0.00000 286 6.3703 0.00000 287 6.5909 0.00000 288 6.6534 0.00000 289 6.7431 0.00000 290 6.8291 0.00000 291 6.8417 0.00000 292 6.8913 0.00000 293 7.0084 0.00000 294 7.1157 0.00000 295 7.1198 0.00000 296 7.1294 0.00000 297 7.1578 0.00000 298 7.2243 0.00000 299 7.2466 0.00000 300 7.2949 0.00000 301 7.3480 0.00000 302 7.4874 0.00000 303 7.5116 0.00000 304 7.5435 0.00000 305 7.5882 0.00000 306 7.6298 0.00000 307 7.6378 0.00000 308 7.6658 0.00000 309 7.6753 0.00000 310 7.6847 0.00000 311 7.7633 0.00000 312 7.7639 0.00000 313 7.7777 0.00000 314 7.8197 0.00000 315 7.8255 0.00000 316 7.8769 0.00000 317 7.9102 0.00000 318 7.9120 0.00000 319 7.9128 0.00000 320 8.0176 0.00000 321 8.0231 0.00000 322 8.0484 0.00000 323 8.1583 0.00000 324 8.1942 0.00000 325 8.2141 0.00000 326 8.2204 0.00000 327 8.2400 0.00000 328 8.2590 0.00000 329 8.3451 0.00000 330 8.3797 0.00000 331 8.3998 0.00000 332 8.4375 0.00000 333 8.4562 0.00000 334 8.4921 0.00000 335 8.4959 0.00000 336 8.5006 0.00000 337 8.5449 0.00000 338 8.5503 0.00000 339 8.6090 0.00000 340 8.6250 0.00000 341 8.6570 0.00000 342 8.6595 0.00000 343 8.6835 0.00000 344 8.7927 0.00000 345 8.7955 0.00000 346 8.7957 0.00000 347 8.7978 0.00000 348 8.8321 0.00000 349 8.8685 0.00000 350 8.9466 0.00000 351 8.9664 0.00000 352 8.9684 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2673 2.00000 2 -28.2673 2.00000 3 -27.9165 2.00000 4 -27.9164 2.00000 5 -27.8258 2.00000 6 -27.8258 2.00000 7 -27.8198 2.00000 8 -27.8197 2.00000 9 -23.5727 2.00000 10 -23.5639 2.00000 11 -23.5080 2.00000 12 -23.5051 2.00000 13 -23.2920 2.00000 14 -23.2863 2.00000 15 -23.2319 2.00000 16 -23.2273 2.00000 17 -20.1231 2.00000 18 -20.0930 2.00000 19 -20.0667 2.00000 20 -20.0177 2.00000 21 -19.9625 2.00000 22 -19.9471 2.00000 23 -19.9331 2.00000 24 -19.9321 2.00000 25 -19.8759 2.00000 26 -19.8701 2.00000 27 -19.8427 2.00000 28 -19.8407 2.00000 29 -19.7510 2.00000 30 -19.7481 2.00000 31 -19.7111 2.00000 32 -19.7070 2.00000 33 -19.7005 2.00000 34 -19.6896 2.00000 35 -19.6895 2.00000 36 -19.6511 2.00000 37 -19.4401 2.00000 38 -19.4203 2.00000 39 -19.3904 2.00000 40 -19.3879 2.00000 41 -19.3459 2.00000 42 -19.3438 2.00000 43 -19.3109 2.00000 44 -19.3064 2.00000 45 -19.2901 2.00000 46 -19.2871 2.00000 47 -19.2538 2.00000 48 -19.2418 2.00000 49 -19.2253 2.00000 50 -19.1855 2.00000 51 -19.1377 2.00000 52 -19.1019 2.00000 53 -19.0991 2.00000 54 -19.0951 2.00000 55 -19.0617 2.00000 56 -19.0487 2.00000 57 -19.0460 2.00000 58 -19.0410 2.00000 59 -18.9977 2.00000 60 -18.9842 2.00000 61 -18.9462 2.00000 62 -18.9262 2.00000 63 -13.5479 2.00000 64 -13.5474 2.00000 65 -13.0090 2.00000 66 -13.0036 2.00000 67 -12.9425 2.00000 68 -12.9414 2.00000 69 -12.8740 2.00000 70 -12.8694 2.00000 71 -11.7679 2.00000 72 -11.7666 2.00000 73 -11.7664 2.00000 74 -11.7660 2.00000 75 -11.7433 2.00000 76 -11.7427 2.00000 77 -11.4502 2.00000 78 -11.4459 2.00000 79 -11.4196 2.00000 80 -11.4154 2.00000 81 -11.4148 2.00000 82 -11.4119 2.00000 83 -11.3973 2.00000 84 -11.3938 2.00000 85 -11.3681 2.00000 86 -11.3651 2.00000 87 -11.3394 2.00000 88 -11.3351 2.00000 89 -11.3120 2.00000 90 -11.3102 2.00000 91 -11.3101 2.00000 92 -11.3081 2.00000 93 -11.2978 2.00000 94 -11.2955 2.00000 95 -9.5823 2.00000 96 -9.3959 2.00000 97 -9.3754 2.00000 98 -9.3140 2.00000 99 -9.2048 2.00000 100 -9.1119 2.00000 101 -9.0965 2.00000 102 -8.9358 2.00000 103 -8.1198 2.00000 104 -8.0968 2.00000 105 -8.0374 2.00000 106 -7.8984 2.00000 107 -7.8862 2.00000 108 -7.8705 2.00000 109 -7.7861 2.00000 110 -7.7669 2.00000 111 -7.7399 2.00000 112 -7.6947 2.00000 113 -7.6636 2.00000 114 -7.6542 2.00000 115 -7.6419 2.00000 116 -7.6018 2.00000 117 -7.5816 2.00000 118 -7.5391 2.00000 119 -7.4887 2.00000 120 -7.4856 2.00000 121 -7.4562 2.00000 122 -7.3451 2.00000 123 -7.3391 2.00000 124 -7.2599 2.00000 125 -7.2325 2.00000 126 -7.1406 2.00000 127 -7.0540 2.00000 128 -7.0389 2.00000 129 -6.8968 2.00000 130 -6.8955 2.00000 131 -6.8514 2.00000 132 -6.8045 2.00000 133 -6.7332 2.00000 134 -6.7289 2.00000 135 -6.7025 2.00000 136 -6.6763 2.00000 137 -6.5617 2.00000 138 -6.5302 2.00000 139 -6.5052 2.00000 140 -6.4623 2.00000 141 -6.4436 2.00000 142 -6.3370 2.00000 143 -6.3335 2.00000 144 -6.3027 2.00000 145 -6.1210 2.00000 146 -6.1104 2.00000 147 -5.9248 2.00000 148 -5.8864 2.00000 149 -5.5437 2.00000 150 -5.4759 2.00000 151 -5.3518 2.00000 152 -5.3289 2.00000 153 -5.1674 2.00000 154 -5.1050 2.00000 155 -5.0581 2.00000 156 -5.0442 2.00000 157 -4.9936 2.00000 158 -4.8468 2.00000 159 -4.7554 2.00000 160 -4.7189 2.00000 161 -4.7101 2.00000 162 -4.6672 2.00000 163 -4.6396 2.00000 164 -4.5465 2.00000 165 -4.4858 2.00000 166 -4.4499 2.00000 167 -4.4146 2.00000 168 -4.3868 2.00000 169 -3.9641 2.00000 170 -3.9440 2.00000 171 -3.8876 2.00000 172 -3.7867 2.00000 173 -3.7595 2.00000 174 -3.7372 2.00000 175 -3.6508 2.00000 176 -3.6437 2.00000 177 -3.5632 2.00000 178 -3.5043 2.00000 179 -3.4977 2.00000 180 -3.4847 2.00000 181 -3.4779 2.00000 182 -3.4081 2.00000 183 -3.3813 2.00000 184 -3.3700 2.00000 185 -3.3475 2.00000 186 -3.3351 2.00000 187 -3.3091 2.00000 188 -3.2877 2.00000 189 -3.2861 2.00000 190 -3.2406 2.00000 191 -3.2353 2.00000 192 -3.2138 2.00000 193 -3.1829 2.00000 194 -3.1288 2.00000 195 -3.1125 2.00000 196 -3.0712 2.00000 197 -3.0492 2.00000 198 -3.0394 2.00000 199 -2.9770 2.00000 200 -2.9582 2.00000 201 -2.9029 2.00000 202 -2.8278 2.00000 203 -2.8198 2.00000 204 -2.8091 2.00000 205 -2.7945 2.00000 206 -2.7860 2.00000 207 -2.7269 2.00000 208 -2.7093 2.00000 209 -2.5780 2.00000 210 -2.5607 2.00000 211 -2.4761 2.00000 212 -2.4337 2.00000 213 -2.4274 2.00000 214 -2.4038 2.00000 215 -2.3749 2.00000 216 -2.3633 2.00000 217 -2.3262 2.00000 218 -2.2027 2.00000 219 -2.1920 2.00000 220 -2.1735 2.00000 221 -2.1263 2.00000 222 -2.1080 2.00000 223 -2.0650 2.00000 224 -1.9871 2.00000 225 -1.9674 2.00000 226 -1.9650 2.00000 227 -1.9644 2.00000 228 -1.9548 2.00000 229 -1.6973 2.00000 230 -1.6878 2.00000 231 -1.6851 2.00000 232 -1.6827 2.00000 233 -1.6700 2.00000 234 -1.6563 2.00000 235 -1.6039 2.00000 236 -1.5942 2.00000 237 -1.4979 2.00000 238 -1.4621 2.00000 239 -1.4526 2.00000 240 -1.3754 2.00000 241 -1.3569 2.00000 242 -1.3413 2.00000 243 -1.3313 2.00000 244 -1.3067 2.00000 245 -1.3044 2.00000 246 -1.2743 2.00000 247 -1.2366 2.00000 248 -1.2325 2.00000 249 -1.2285 2.00000 250 -1.1846 2.00000 251 -1.1672 2.00000 252 -1.1413 2.00000 253 -1.1396 2.00000 254 -1.1182 2.00000 255 -1.1100 2.00000 256 -1.0963 2.00000 257 -1.0847 2.00000 258 -1.0833 2.00000 259 -1.0740 2.00000 260 -1.0442 2.00000 261 -1.0326 2.00000 262 -1.0241 2.00000 263 -1.0099 2.00000 264 -1.0032 2.00000 265 -0.9943 2.00000 266 -0.9877 2.00000 267 -0.9465 2.00000 268 -0.9356 2.00000 269 -0.9310 2.00000 270 -0.8960 2.00000 271 -0.8872 2.00000 272 -0.8487 2.00000 273 -0.8409 2.00000 274 -0.8327 2.00000 275 -0.7723 2.00000 276 -0.7358 2.00000 277 -0.7340 2.00000 278 -0.7226 2.00000 279 -0.5355 2.00000 280 -0.5156 2.00000 281 4.9738 0.00000 282 5.2017 0.00000 283 5.9442 0.00000 284 5.9798 0.00000 285 6.0621 0.00000 286 6.1878 0.00000 287 6.3160 0.00000 288 6.5248 0.00000 289 6.5255 0.00000 290 6.5901 0.00000 291 6.7904 0.00000 292 6.8069 0.00000 293 6.8381 0.00000 294 6.9277 0.00000 295 7.0507 0.00000 296 7.0855 0.00000 297 7.1344 0.00000 298 7.1635 0.00000 299 7.1792 0.00000 300 7.3294 0.00000 301 7.3730 0.00000 302 7.4186 0.00000 303 7.4702 0.00000 304 7.5295 0.00000 305 7.5768 0.00000 306 7.5846 0.00000 307 7.6354 0.00000 308 7.6531 0.00000 309 7.7210 0.00000 310 7.7986 0.00000 311 7.8126 0.00000 312 7.8174 0.00000 313 7.8336 0.00000 314 7.8512 0.00000 315 7.8697 0.00000 316 7.9144 0.00000 317 7.9894 0.00000 318 8.0228 0.00000 319 8.0391 0.00000 320 8.0742 0.00000 321 8.1193 0.00000 322 8.1462 0.00000 323 8.1605 0.00000 324 8.1640 0.00000 325 8.2618 0.00000 326 8.2631 0.00000 327 8.2834 0.00000 328 8.3434 0.00000 329 8.3480 0.00000 330 8.3529 0.00000 331 8.3652 0.00000 332 8.4758 0.00000 333 8.5088 0.00000 334 8.5155 0.00000 335 8.5412 0.00000 336 8.5732 0.00000 337 8.5800 0.00000 338 8.6339 0.00000 339 8.6342 0.00000 340 8.6657 0.00000 341 8.6686 0.00000 342 8.7120 0.00000 343 8.7156 0.00000 344 8.7371 0.00000 345 8.8314 0.00000 346 8.8458 0.00000 347 8.8491 0.00000 348 8.8692 0.00000 349 8.8965 0.00000 350 8.9116 0.00000 351 8.9796 0.00000 352 8.9925 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2673 2.00000 2 -28.2673 2.00000 3 -27.9164 2.00000 4 -27.9164 2.00000 5 -27.8258 2.00000 6 -27.8258 2.00000 7 -27.8197 2.00000 8 -27.8197 2.00000 9 -23.5720 2.00000 10 -23.5647 2.00000 11 -23.5088 2.00000 12 -23.5043 2.00000 13 -23.2924 2.00000 14 -23.2859 2.00000 15 -23.2314 2.00000 16 -23.2277 2.00000 17 -20.1229 2.00000 18 -20.0930 2.00000 19 -20.0671 2.00000 20 -20.0179 2.00000 21 -19.9597 2.00000 22 -19.9458 2.00000 23 -19.9353 2.00000 24 -19.9345 2.00000 25 -19.8728 2.00000 26 -19.8703 2.00000 27 -19.8430 2.00000 28 -19.8429 2.00000 29 -19.7498 2.00000 30 -19.7497 2.00000 31 -19.7148 2.00000 32 -19.7049 2.00000 33 -19.6949 2.00000 34 -19.6935 2.00000 35 -19.6896 2.00000 36 -19.6508 2.00000 37 -19.4382 2.00000 38 -19.4203 2.00000 39 -19.3933 2.00000 40 -19.3876 2.00000 41 -19.3498 2.00000 42 -19.3395 2.00000 43 -19.3091 2.00000 44 -19.3088 2.00000 45 -19.2893 2.00000 46 -19.2867 2.00000 47 -19.2595 2.00000 48 -19.2375 2.00000 49 -19.2184 2.00000 50 -19.1910 2.00000 51 -19.1382 2.00000 52 -19.1018 2.00000 53 -19.0985 2.00000 54 -19.0954 2.00000 55 -19.0621 2.00000 56 -19.0475 2.00000 57 -19.0468 2.00000 58 -19.0404 2.00000 59 -18.9981 2.00000 60 -18.9839 2.00000 61 -18.9461 2.00000 62 -18.9265 2.00000 63 -13.5477 2.00000 64 -13.5475 2.00000 65 -13.0065 2.00000 66 -13.0062 2.00000 67 -12.9421 2.00000 68 -12.9417 2.00000 69 -12.8717 2.00000 70 -12.8715 2.00000 71 -11.7676 2.00000 72 -11.7671 2.00000 73 -11.7663 2.00000 74 -11.7660 2.00000 75 -11.7431 2.00000 76 -11.7429 2.00000 77 -11.4484 2.00000 78 -11.4483 2.00000 79 -11.4195 2.00000 80 -11.4192 2.00000 81 -11.4107 2.00000 82 -11.4106 2.00000 83 -11.3967 2.00000 84 -11.3965 2.00000 85 -11.3664 2.00000 86 -11.3664 2.00000 87 -11.3372 2.00000 88 -11.3371 2.00000 89 -11.3111 2.00000 90 -11.3108 2.00000 91 -11.3095 2.00000 92 -11.3094 2.00000 93 -11.2966 2.00000 94 -11.2965 2.00000 95 -9.5822 2.00000 96 -9.3955 2.00000 97 -9.3747 2.00000 98 -9.3070 2.00000 99 -9.2065 2.00000 100 -9.1206 2.00000 101 -9.0989 2.00000 102 -8.9308 2.00000 103 -8.1199 2.00000 104 -8.0950 2.00000 105 -8.0394 2.00000 106 -7.9038 2.00000 107 -7.8925 2.00000 108 -7.8458 2.00000 109 -7.7884 2.00000 110 -7.7640 2.00000 111 -7.7478 2.00000 112 -7.7386 2.00000 113 -7.6757 2.00000 114 -7.6296 2.00000 115 -7.6145 2.00000 116 -7.5845 2.00000 117 -7.5705 2.00000 118 -7.5644 2.00000 119 -7.4947 2.00000 120 -7.4774 2.00000 121 -7.4455 2.00000 122 -7.3506 2.00000 123 -7.3458 2.00000 124 -7.2601 2.00000 125 -7.2436 2.00000 126 -7.1327 2.00000 127 -7.0560 2.00000 128 -7.0361 2.00000 129 -6.9122 2.00000 130 -6.8798 2.00000 131 -6.8494 2.00000 132 -6.8161 2.00000 133 -6.7395 2.00000 134 -6.7098 2.00000 135 -6.7075 2.00000 136 -6.6999 2.00000 137 -6.5481 2.00000 138 -6.5107 2.00000 139 -6.4928 2.00000 140 -6.4841 2.00000 141 -6.4396 2.00000 142 -6.3373 2.00000 143 -6.3230 2.00000 144 -6.3201 2.00000 145 -6.1218 2.00000 146 -6.1082 2.00000 147 -5.9153 2.00000 148 -5.8968 2.00000 149 -5.5206 2.00000 150 -5.4859 2.00000 151 -5.3535 2.00000 152 -5.3494 2.00000 153 -5.1335 2.00000 154 -5.1276 2.00000 155 -5.0810 2.00000 156 -5.0447 2.00000 157 -4.9233 2.00000 158 -4.9087 2.00000 159 -4.7275 2.00000 160 -4.7150 2.00000 161 -4.7057 2.00000 162 -4.6824 2.00000 163 -4.6037 2.00000 164 -4.5960 2.00000 165 -4.4851 2.00000 166 -4.4550 2.00000 167 -4.4203 2.00000 168 -4.3823 2.00000 169 -3.9677 2.00000 170 -3.9519 2.00000 171 -3.8755 2.00000 172 -3.7673 2.00000 173 -3.7616 2.00000 174 -3.7453 2.00000 175 -3.6585 2.00000 176 -3.6345 2.00000 177 -3.5530 2.00000 178 -3.5095 2.00000 179 -3.5035 2.00000 180 -3.4953 2.00000 181 -3.4871 2.00000 182 -3.3934 2.00000 183 -3.3807 2.00000 184 -3.3803 2.00000 185 -3.3539 2.00000 186 -3.3210 2.00000 187 -3.3187 2.00000 188 -3.2899 2.00000 189 -3.2658 2.00000 190 -3.2417 2.00000 191 -3.2290 2.00000 192 -3.2084 2.00000 193 -3.1935 2.00000 194 -3.1040 2.00000 195 -3.1018 2.00000 196 -3.0924 2.00000 197 -3.0372 2.00000 198 -3.0259 2.00000 199 -2.9630 2.00000 200 -2.9612 2.00000 201 -2.8986 2.00000 202 -2.8920 2.00000 203 -2.8264 2.00000 204 -2.8087 2.00000 205 -2.7906 2.00000 206 -2.7662 2.00000 207 -2.7326 2.00000 208 -2.7206 2.00000 209 -2.5703 2.00000 210 -2.5426 2.00000 211 -2.4703 2.00000 212 -2.4447 2.00000 213 -2.4151 2.00000 214 -2.4066 2.00000 215 -2.3818 2.00000 216 -2.3535 2.00000 217 -2.3315 2.00000 218 -2.2265 2.00000 219 -2.2029 2.00000 220 -2.1500 2.00000 221 -2.1184 2.00000 222 -2.1109 2.00000 223 -2.0714 2.00000 224 -1.9833 2.00000 225 -1.9821 2.00000 226 -1.9766 2.00000 227 -1.9693 2.00000 228 -1.9463 2.00000 229 -1.7041 2.00000 230 -1.6844 2.00000 231 -1.6771 2.00000 232 -1.6745 2.00000 233 -1.6726 2.00000 234 -1.6517 2.00000 235 -1.6105 2.00000 236 -1.5779 2.00000 237 -1.5076 2.00000 238 -1.4607 2.00000 239 -1.4547 2.00000 240 -1.3760 2.00000 241 -1.3590 2.00000 242 -1.3400 2.00000 243 -1.3275 2.00000 244 -1.3097 2.00000 245 -1.2993 2.00000 246 -1.2759 2.00000 247 -1.2674 2.00000 248 -1.2277 2.00000 249 -1.2057 2.00000 250 -1.1783 2.00000 251 -1.1758 2.00000 252 -1.1612 2.00000 253 -1.1468 2.00000 254 -1.1368 2.00000 255 -1.1269 2.00000 256 -1.0887 2.00000 257 -1.0799 2.00000 258 -1.0540 2.00000 259 -1.0468 2.00000 260 -1.0392 2.00000 261 -1.0160 2.00000 262 -1.0037 2.00000 263 -0.9976 2.00000 264 -0.9950 2.00000 265 -0.9935 2.00000 266 -0.9813 2.00000 267 -0.9787 2.00000 268 -0.9608 2.00000 269 -0.9183 2.00000 270 -0.9056 2.00000 271 -0.8800 2.00000 272 -0.8767 2.00000 273 -0.8355 2.00000 274 -0.8351 2.00000 275 -0.8004 2.00000 276 -0.7413 2.00000 277 -0.7277 2.00000 278 -0.6880 2.00000 279 -0.5372 2.00000 280 -0.5287 2.00000 281 5.1460 0.00000 282 5.4596 0.00000 283 5.5156 0.00000 284 5.5972 0.00000 285 6.1191 0.00000 286 6.1813 0.00000 287 6.3590 0.00000 288 6.4988 0.00000 289 6.5187 0.00000 290 6.6451 0.00000 291 6.8289 0.00000 292 6.8447 0.00000 293 6.9517 0.00000 294 7.0822 0.00000 295 7.0984 0.00000 296 7.1176 0.00000 297 7.1583 0.00000 298 7.2445 0.00000 299 7.2720 0.00000 300 7.2845 0.00000 301 7.3821 0.00000 302 7.4068 0.00000 303 7.4208 0.00000 304 7.5622 0.00000 305 7.5634 0.00000 306 7.5968 0.00000 307 7.6476 0.00000 308 7.6619 0.00000 309 7.6761 0.00000 310 7.7139 0.00000 311 7.7760 0.00000 312 7.8185 0.00000 313 7.8219 0.00000 314 7.8567 0.00000 315 7.8984 0.00000 316 7.9358 0.00000 317 7.9492 0.00000 318 7.9622 0.00000 319 8.0246 0.00000 320 8.0499 0.00000 321 8.0878 0.00000 322 8.1484 0.00000 323 8.1872 0.00000 324 8.1948 0.00000 325 8.2174 0.00000 326 8.2349 0.00000 327 8.2740 0.00000 328 8.2833 0.00000 329 8.3397 0.00000 330 8.3651 0.00000 331 8.3877 0.00000 332 8.3941 0.00000 333 8.4086 0.00000 334 8.4899 0.00000 335 8.5198 0.00000 336 8.5580 0.00000 337 8.5780 0.00000 338 8.5976 0.00000 339 8.6098 0.00000 340 8.6782 0.00000 341 8.7075 0.00000 342 8.7381 0.00000 343 8.7833 0.00000 344 8.8228 0.00000 345 8.8344 0.00000 346 8.8639 0.00000 347 8.8833 0.00000 348 8.9069 0.00000 349 8.9155 0.00000 350 8.9560 0.00000 351 8.9846 0.00000 352 9.0135 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2673 2.00000 2 -28.2673 2.00000 3 -27.9165 2.00000 4 -27.9164 2.00000 5 -27.8258 2.00000 6 -27.8258 2.00000 7 -27.8198 2.00000 8 -27.8197 2.00000 9 -23.5712 2.00000 10 -23.5654 2.00000 11 -23.5096 2.00000 12 -23.5035 2.00000 13 -23.2929 2.00000 14 -23.2854 2.00000 15 -23.2310 2.00000 16 -23.2282 2.00000 17 -20.1230 2.00000 18 -20.0932 2.00000 19 -20.0668 2.00000 20 -20.0167 2.00000 21 -19.9571 2.00000 22 -19.9469 2.00000 23 -19.9401 2.00000 24 -19.9334 2.00000 25 -19.8707 2.00000 26 -19.8694 2.00000 27 -19.8444 2.00000 28 -19.8433 2.00000 29 -19.7513 2.00000 30 -19.7482 2.00000 31 -19.7171 2.00000 32 -19.6996 2.00000 33 -19.6973 2.00000 34 -19.6933 2.00000 35 -19.6905 2.00000 36 -19.6503 2.00000 37 -19.4364 2.00000 38 -19.4204 2.00000 39 -19.3956 2.00000 40 -19.3873 2.00000 41 -19.3545 2.00000 42 -19.3353 2.00000 43 -19.3109 2.00000 44 -19.3068 2.00000 45 -19.2888 2.00000 46 -19.2866 2.00000 47 -19.2650 2.00000 48 -19.2305 2.00000 49 -19.2159 2.00000 50 -19.1939 2.00000 51 -19.1389 2.00000 52 -19.1019 2.00000 53 -19.0991 2.00000 54 -19.0956 2.00000 55 -19.0627 2.00000 56 -19.0476 2.00000 57 -19.0461 2.00000 58 -19.0400 2.00000 59 -18.9985 2.00000 60 -18.9836 2.00000 61 -18.9460 2.00000 62 -18.9267 2.00000 63 -13.5481 2.00000 64 -13.5472 2.00000 65 -13.0086 2.00000 66 -13.0040 2.00000 67 -12.9429 2.00000 68 -12.9408 2.00000 69 -12.8740 2.00000 70 -12.8692 2.00000 71 -11.7685 2.00000 72 -11.7665 2.00000 73 -11.7663 2.00000 74 -11.7658 2.00000 75 -11.7432 2.00000 76 -11.7429 2.00000 77 -11.4501 2.00000 78 -11.4461 2.00000 79 -11.4193 2.00000 80 -11.4160 2.00000 81 -11.4153 2.00000 82 -11.4114 2.00000 83 -11.3981 2.00000 84 -11.3932 2.00000 85 -11.3678 2.00000 86 -11.3658 2.00000 87 -11.3397 2.00000 88 -11.3348 2.00000 89 -11.3122 2.00000 90 -11.3109 2.00000 91 -11.3097 2.00000 92 -11.3079 2.00000 93 -11.2978 2.00000 94 -11.2953 2.00000 95 -9.5817 2.00000 96 -9.3949 2.00000 97 -9.3739 2.00000 98 -9.2991 2.00000 99 -9.2105 2.00000 100 -9.1238 2.00000 101 -9.1057 2.00000 102 -8.9260 2.00000 103 -8.1211 2.00000 104 -8.0938 2.00000 105 -8.0407 2.00000 106 -7.9129 2.00000 107 -7.8780 2.00000 108 -7.8480 2.00000 109 -7.7992 2.00000 110 -7.7879 2.00000 111 -7.7346 2.00000 112 -7.6917 2.00000 113 -7.6812 2.00000 114 -7.6534 2.00000 115 -7.6281 2.00000 116 -7.5908 2.00000 117 -7.5695 2.00000 118 -7.5230 2.00000 119 -7.4986 2.00000 120 -7.4790 2.00000 121 -7.4458 2.00000 122 -7.3726 2.00000 123 -7.3402 2.00000 124 -7.2779 2.00000 125 -7.2291 2.00000 126 -7.1242 2.00000 127 -7.0554 2.00000 128 -7.0228 2.00000 129 -6.9123 2.00000 130 -6.9058 2.00000 131 -6.8439 2.00000 132 -6.7823 2.00000 133 -6.7744 2.00000 134 -6.7627 2.00000 135 -6.6936 2.00000 136 -6.6707 2.00000 137 -6.5265 2.00000 138 -6.5081 2.00000 139 -6.4916 2.00000 140 -6.4912 2.00000 141 -6.4389 2.00000 142 -6.3455 2.00000 143 -6.3360 2.00000 144 -6.3025 2.00000 145 -6.1350 2.00000 146 -6.0915 2.00000 147 -5.9089 2.00000 148 -5.9086 2.00000 149 -5.5380 2.00000 150 -5.4287 2.00000 151 -5.3890 2.00000 152 -5.3465 2.00000 153 -5.1501 2.00000 154 -5.1173 2.00000 155 -5.0867 2.00000 156 -5.0361 2.00000 157 -4.9827 2.00000 158 -4.8421 2.00000 159 -4.7247 2.00000 160 -4.7097 2.00000 161 -4.7055 2.00000 162 -4.6911 2.00000 163 -4.6418 2.00000 164 -4.5759 2.00000 165 -4.4785 2.00000 166 -4.4622 2.00000 167 -4.4199 2.00000 168 -4.3862 2.00000 169 -3.9677 2.00000 170 -3.9444 2.00000 171 -3.8912 2.00000 172 -3.7812 2.00000 173 -3.7609 2.00000 174 -3.7173 2.00000 175 -3.6468 2.00000 176 -3.6204 2.00000 177 -3.5384 2.00000 178 -3.5327 2.00000 179 -3.5185 2.00000 180 -3.5026 2.00000 181 -3.4645 2.00000 182 -3.4224 2.00000 183 -3.3958 2.00000 184 -3.3631 2.00000 185 -3.3236 2.00000 186 -3.3170 2.00000 187 -3.3122 2.00000 188 -3.2831 2.00000 189 -3.2654 2.00000 190 -3.2431 2.00000 191 -3.2391 2.00000 192 -3.2047 2.00000 193 -3.1954 2.00000 194 -3.1253 2.00000 195 -3.1192 2.00000 196 -3.1031 2.00000 197 -3.0350 2.00000 198 -3.0031 2.00000 199 -2.9763 2.00000 200 -2.9463 2.00000 201 -2.8886 2.00000 202 -2.8832 2.00000 203 -2.8383 2.00000 204 -2.8159 2.00000 205 -2.7895 2.00000 206 -2.7448 2.00000 207 -2.7295 2.00000 208 -2.7153 2.00000 209 -2.6063 2.00000 210 -2.5245 2.00000 211 -2.4656 2.00000 212 -2.4499 2.00000 213 -2.4222 2.00000 214 -2.3906 2.00000 215 -2.3803 2.00000 216 -2.3607 2.00000 217 -2.3332 2.00000 218 -2.2108 2.00000 219 -2.1983 2.00000 220 -2.1617 2.00000 221 -2.1269 2.00000 222 -2.1216 2.00000 223 -2.0740 2.00000 224 -2.0069 2.00000 225 -1.9759 2.00000 226 -1.9669 2.00000 227 -1.9613 2.00000 228 -1.9611 2.00000 229 -1.6992 2.00000 230 -1.6900 2.00000 231 -1.6750 2.00000 232 -1.6700 2.00000 233 -1.6626 2.00000 234 -1.6539 2.00000 235 -1.6016 2.00000 236 -1.5766 2.00000 237 -1.4960 2.00000 238 -1.4649 2.00000 239 -1.4521 2.00000 240 -1.4071 2.00000 241 -1.3601 2.00000 242 -1.3430 2.00000 243 -1.3381 2.00000 244 -1.3313 2.00000 245 -1.3081 2.00000 246 -1.2940 2.00000 247 -1.2398 2.00000 248 -1.2338 2.00000 249 -1.1846 2.00000 250 -1.1764 2.00000 251 -1.1678 2.00000 252 -1.1608 2.00000 253 -1.1327 2.00000 254 -1.1071 2.00000 255 -1.0965 2.00000 256 -1.0835 2.00000 257 -1.0787 2.00000 258 -1.0746 2.00000 259 -1.0698 2.00000 260 -1.0520 2.00000 261 -1.0262 2.00000 262 -1.0242 2.00000 263 -1.0056 2.00000 264 -0.9932 2.00000 265 -0.9880 2.00000 266 -0.9716 2.00000 267 -0.9547 2.00000 268 -0.9423 2.00000 269 -0.9209 2.00000 270 -0.9065 2.00000 271 -0.8877 2.00000 272 -0.8780 2.00000 273 -0.8361 2.00000 274 -0.8335 2.00000 275 -0.8168 2.00000 276 -0.7506 2.00000 277 -0.7207 2.00000 278 -0.6933 2.00000 279 -0.5285 2.00000 280 -0.5279 2.00000 281 5.2343 0.00000 282 5.4681 0.00000 283 5.6788 0.00000 284 5.7146 0.00000 285 5.7882 0.00000 286 5.9274 0.00000 287 6.1039 0.00000 288 6.4255 0.00000 289 6.7351 0.00000 290 6.7576 0.00000 291 6.8857 0.00000 292 6.9958 0.00000 293 7.0171 0.00000 294 7.0824 0.00000 295 7.1014 0.00000 296 7.1430 0.00000 297 7.1751 0.00000 298 7.2092 0.00000 299 7.2522 0.00000 300 7.3382 0.00000 301 7.3877 0.00000 302 7.4850 0.00000 303 7.5235 0.00000 304 7.5277 0.00000 305 7.5471 0.00000 306 7.6222 0.00000 307 7.6532 0.00000 308 7.6719 0.00000 309 7.6793 0.00000 310 7.7595 0.00000 311 7.7773 0.00000 312 7.7926 0.00000 313 7.8005 0.00000 314 7.8597 0.00000 315 7.8859 0.00000 316 7.9181 0.00000 317 7.9456 0.00000 318 7.9711 0.00000 319 8.0087 0.00000 320 8.0294 0.00000 321 8.0514 0.00000 322 8.0886 0.00000 323 8.1185 0.00000 324 8.1732 0.00000 325 8.1781 0.00000 326 8.2050 0.00000 327 8.2220 0.00000 328 8.2861 0.00000 329 8.3392 0.00000 330 8.3715 0.00000 331 8.3805 0.00000 332 8.4215 0.00000 333 8.4693 0.00000 334 8.5097 0.00000 335 8.5170 0.00000 336 8.5534 0.00000 337 8.6000 0.00000 338 8.6017 0.00000 339 8.6159 0.00000 340 8.6249 0.00000 341 8.6839 0.00000 342 8.7007 0.00000 343 8.7131 0.00000 344 8.8040 0.00000 345 8.8057 0.00000 346 8.8970 0.00000 347 8.9224 0.00000 348 8.9445 0.00000 349 8.9707 0.00000 350 8.9835 0.00000 351 9.0183 0.00000 352 9.0274 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.087 -0.000 -0.001 -0.001 -0.000 -0.000 -0.001 0.087 -2.118 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.553 -0.000 -0.000 -0.001 -0.001 -0.000 -16.803 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.802 -0.000 0.000 -16.553 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.553 -0.000 0.000 -16.301 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.021 0.000 0.012 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.066 0.004 0.000 -0.058 0.007 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.178 0.000 0.000 -1.179 0.000 -0.000 0.030 0.005 0.000 0.000 0.000 -0.011 0.066 0.000 3.040 -0.044 0.000 -1.068 0.044 0.000 0.000 0.028 -0.013 -0.004 -0.021 0.004 0.000 -0.044 3.226 0.000 0.044 -1.232 0.000 0.000 -0.015 -0.010 -0.011 0.000 0.000 -1.179 0.000 0.000 1.191 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.012 -0.058 0.000 -1.068 0.044 0.000 1.106 -0.044 0.000 0.000 -0.023 0.014 0.004 0.021 0.007 -0.000 0.044 -1.232 0.000 -0.044 1.249 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.015 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.004 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2905343 Edisp (eV): -12.28813 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1125.88955 1125.88955 1125.88955 Ewald -5132.84802 -8206.60843 -7131.76522 0.00001 -0.00013 395.44642 Hartree 6067.49475 3993.61848 4418.34699 0.00001 0.00000 274.77075 E(xc) -2508.41536 -2513.21693 -2509.41296 0.00003 0.00000 1.13764 Local -9187.60350 -4261.94421 -5541.08456 0.00024 0.00002 -652.02820 n-local -683.44149 -692.83716 -683.16837 0.00279 -0.00303 -2.23944 augment 156.77996 170.68693 155.51123 -0.00044 0.00005 -0.46301 Kinetic 10176.02374 10399.21946 10178.71060 0.06525 -0.00068 -17.21074 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99513 -14.99931 -13.68553 0.00000 -0.00000 0.45204 ------------------------------------------------------------------------------------- Total -0.11549 -0.19163 -0.65829 0.00000 0.00000 -0.13454 in kB -0.12065 -0.20019 -0.68770 0.00000 0.00000 -0.14055 external pressure = -0.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1533.66 direct lattice vectors reciprocal lattice vectors 19.923441108 0.000000000 -0.231277290 0.050248748 -0.062270124 0.004877112 9.961720554 8.029532733 -0.115638645 0.000000000 0.124540248 0.000000000 -0.931540695 0.000000000 9.597637235 0.001210860 0.000000000 0.104309836 length of vectors 19.924783431 12.795414984 9.642738644 0.080164152 0.124540248 0.104316864 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.837E-06 0.551E+02 0.124E+03 -.102E-04 -.554E+02 0.459E+00 0.136E-19 0.337E+00 0.110E-04 0.429E-07 0.141E-02 0.125E+03 -.837E-06 -.551E+02 -.124E+03 0.102E-04 0.554E+02 -.459E+00 -.136E-19 -.337E+00 -.110E-04 -.429E-07 -.141E-02 -.141E+03 -.361E-05 0.626E+02 0.141E+03 0.194E-04 -.628E+02 0.560E+00 -.847E-21 0.210E+00 -.108E-02 0.107E-07 0.269E-02 0.141E+03 0.361E-05 -.626E+02 -.141E+03 -.194E-04 0.628E+02 -.560E+00 0.847E-21 -.210E+00 0.108E-02 -.107E-07 -.269E-02 -.341E+02 -.738E+02 -.645E+02 0.335E+02 0.732E+02 0.649E+02 0.533E+00 0.522E+00 -.373E+00 -.434E-03 -.112E-02 -.224E-02 0.341E+02 -.738E+02 0.645E+02 -.335E+02 0.732E+02 -.649E+02 -.533E+00 0.522E+00 0.373E+00 0.433E-03 -.112E-02 0.224E-02 0.341E+02 0.738E+02 0.645E+02 -.335E+02 -.732E+02 -.649E+02 -.533E+00 -.522E+00 0.373E+00 0.434E-03 0.112E-02 0.224E-02 -.341E+02 0.738E+02 -.645E+02 0.335E+02 -.732E+02 0.649E+02 0.533E+00 -.522E+00 -.373E+00 -.433E-03 0.112E-02 -.224E-02 -.762E-12 0.380E-14 -.224E-11 -.106E-12 -.747E-13 -.158E-13 0.103E-24 0.000E+00 0.000E+00 -.736E-13 0.799E-12 -.431E-12 0.487E-13 0.311E-14 0.181E-13 0.205E-11 0.770E-11 -.258E-11 0.323E-26 0.000E+00 -.258E-25 -.295E-12 -.454E-12 -.860E-12 -.246E-13 -.918E-14 -.191E-13 0.132E-12 0.239E-12 -.422E-12 0.284E-24 0.000E+00 0.000E+00 0.968E-12 0.814E-12 -.114E-11 0.987E-12 0.317E-11 0.229E-11 0.376E-12 0.255E-14 -.283E-13 0.000E+00 0.000E+00 0.000E+00 -.294E-12 -.206E-12 0.458E-13 -.981E+00 0.256E+00 0.122E+01 0.984E+00 -.895E-01 -.155E+01 -.237E-01 -.130E+00 0.316E+00 -.270E-03 -.112E-02 0.948E-03 0.981E+00 0.256E+00 -.122E+01 -.984E+00 -.895E-01 0.155E+01 0.237E-01 -.130E+00 -.316E+00 0.270E-03 -.112E-02 -.948E-03 0.981E+00 -.256E+00 -.122E+01 -.984E+00 0.895E-01 0.155E+01 0.237E-01 0.130E+00 -.316E+00 0.270E-03 0.112E-02 -.948E-03 -.981E+00 -.256E+00 0.122E+01 0.984E+00 0.895E-01 -.155E+01 -.237E-01 0.130E+00 0.316E+00 -.270E-03 0.112E-02 0.948E-03 -.532E+02 0.462E+01 -.535E+01 0.523E+02 -.660E+01 0.598E+01 0.930E+00 0.198E+01 -.575E+00 -.734E-04 -.255E-02 0.433E-03 0.532E+02 0.462E+01 0.535E+01 -.523E+02 -.660E+01 -.598E+01 -.930E+00 0.198E+01 0.575E+00 0.734E-04 -.255E-02 -.433E-03 0.532E+02 -.462E+01 0.535E+01 -.523E+02 0.660E+01 -.598E+01 -.930E+00 -.198E+01 0.575E+00 0.734E-04 0.255E-02 -.433E-03 -.532E+02 -.462E+01 -.535E+01 0.523E+02 0.660E+01 0.598E+01 0.930E+00 -.198E+01 -.575E+00 -.734E-04 0.255E-02 0.433E-03 0.523E+02 -.569E+01 0.110E+02 -.549E+02 0.731E+01 -.110E+02 0.258E+01 -.157E+01 -.835E-01 0.253E-02 0.793E-03 -.614E-03 -.523E+02 -.569E+01 -.110E+02 0.549E+02 0.731E+01 0.110E+02 -.258E+01 -.157E+01 0.835E-01 -.253E-02 0.793E-03 0.614E-03 -.523E+02 0.569E+01 -.110E+02 0.549E+02 -.731E+01 0.110E+02 -.258E+01 0.157E+01 0.835E-01 -.253E-02 -.793E-03 0.614E-03 0.523E+02 0.569E+01 0.110E+02 -.549E+02 -.731E+01 -.110E+02 0.258E+01 0.157E+01 -.835E-01 0.253E-02 -.793E-03 -.614E-03 0.105E+02 -.861E-06 -.555E+02 -.109E+02 0.106E-04 0.558E+02 0.347E+00 -.271E-19 -.226E+00 -.335E-02 -.705E-07 0.614E-02 -.105E+02 0.861E-06 0.555E+02 0.109E+02 -.106E-04 -.558E+02 -.347E+00 0.271E-19 0.226E+00 0.335E-02 0.705E-07 -.614E-02 0.377E+02 -.389E-06 0.736E+02 -.382E+02 0.761E-05 -.740E+02 0.587E+00 0.000E+00 0.453E+00 0.491E-03 0.588E-07 0.519E-02 -.377E+02 0.389E-06 -.736E+02 0.382E+02 -.761E-05 0.740E+02 -.587E+00 0.000E+00 -.453E+00 -.491E-03 -.588E-07 -.519E-02 0.213E+02 -.823E+02 0.309E+02 -.215E+02 0.825E+02 -.313E+02 0.246E+00 -.152E+00 0.403E+00 -.142E-02 -.116E-02 -.527E-03 -.213E+02 -.823E+02 -.309E+02 0.215E+02 0.825E+02 0.313E+02 -.246E+00 -.152E+00 -.403E+00 0.142E-02 -.116E-02 0.527E-03 -.213E+02 0.823E+02 -.309E+02 0.215E+02 -.825E+02 0.313E+02 -.246E+00 0.152E+00 -.403E+00 0.142E-02 0.116E-02 0.527E-03 0.213E+02 0.823E+02 0.309E+02 -.215E+02 -.825E+02 -.313E+02 0.246E+00 0.152E+00 0.403E+00 -.142E-02 0.116E-02 -.527E-03 0.234E+02 -.230E+03 0.101E+03 -.333E+02 0.265E+03 -.121E+03 0.998E+01 -.355E+02 0.203E+02 -.415E-03 -.133E-02 0.223E-03 -.234E+02 -.230E+03 -.101E+03 0.333E+02 0.265E+03 0.121E+03 -.998E+01 -.355E+02 -.203E+02 0.415E-03 -.133E-02 -.223E-03 -.234E+02 0.230E+03 -.101E+03 0.333E+02 -.265E+03 0.121E+03 -.998E+01 0.355E+02 -.203E+02 0.415E-03 0.133E-02 -.223E-03 0.234E+02 0.230E+03 0.101E+03 -.333E+02 -.265E+03 -.121E+03 0.998E+01 0.355E+02 0.203E+02 -.415E-03 0.133E-02 0.223E-03 0.110E+02 0.236E+03 0.113E+03 -.196E+02 -.272E+03 -.135E+03 0.861E+01 0.360E+02 0.221E+02 -.355E-02 -.477E-02 0.590E-02 -.110E+02 0.236E+03 -.113E+03 0.196E+02 -.272E+03 0.135E+03 -.861E+01 0.360E+02 -.221E+02 0.355E-02 -.477E-02 -.590E-02 -.110E+02 -.236E+03 -.113E+03 0.196E+02 0.272E+03 0.135E+03 -.861E+01 -.360E+02 -.221E+02 0.355E-02 0.477E-02 -.590E-02 0.110E+02 -.236E+03 0.113E+03 -.196E+02 0.272E+03 -.135E+03 0.861E+01 -.360E+02 0.221E+02 -.355E-02 0.477E-02 0.590E-02 0.363E+02 0.158E+02 -.234E+03 -.505E+02 -.180E+02 0.275E+03 0.143E+02 0.217E+01 -.410E+02 0.522E-03 -.334E-02 -.380E-03 -.363E+02 0.158E+02 0.234E+03 0.505E+02 -.180E+02 -.275E+03 -.143E+02 0.217E+01 0.410E+02 -.522E-03 -.334E-02 0.380E-03 -.363E+02 -.158E+02 0.234E+03 0.505E+02 0.180E+02 -.275E+03 -.143E+02 -.217E+01 0.410E+02 -.522E-03 0.334E-02 0.380E-03 0.363E+02 -.158E+02 -.234E+03 -.505E+02 0.180E+02 0.275E+03 0.143E+02 -.217E+01 -.410E+02 0.522E-03 0.334E-02 -.380E-03 -.122E+02 -.203E+03 0.981E+02 0.374E+01 0.237E+03 -.114E+03 0.850E+01 -.340E+02 0.161E+02 -.964E-03 -.581E-03 0.312E-02 0.122E+02 -.203E+03 -.981E+02 -.374E+01 0.237E+03 0.114E+03 -.850E+01 -.340E+02 -.161E+02 0.964E-03 -.581E-03 -.312E-02 0.122E+02 0.203E+03 -.981E+02 -.374E+01 -.237E+03 0.114E+03 -.850E+01 0.340E+02 -.161E+02 0.964E-03 0.581E-03 -.312E-02 -.122E+02 0.203E+03 0.981E+02 0.374E+01 -.237E+03 -.114E+03 0.850E+01 0.340E+02 0.161E+02 -.964E-03 0.581E-03 0.312E-02 0.628E+01 0.195E+03 0.103E+03 -.166E+02 -.227E+03 -.119E+03 0.104E+02 0.323E+02 0.159E+02 0.155E-02 -.135E-02 0.867E-03 -.628E+01 0.195E+03 -.103E+03 0.166E+02 -.227E+03 0.119E+03 -.104E+02 0.323E+02 -.159E+02 -.155E-02 -.135E-02 -.867E-03 -.628E+01 -.195E+03 -.103E+03 0.166E+02 0.227E+03 0.119E+03 -.104E+02 -.323E+02 -.159E+02 -.155E-02 0.135E-02 -.867E-03 0.628E+01 -.195E+03 0.103E+03 -.166E+02 0.227E+03 -.119E+03 0.104E+02 -.323E+02 0.159E+02 0.155E-02 0.135E-02 0.867E-03 0.247E+02 -.155E+02 -.225E+03 -.371E+02 0.172E+02 0.264E+03 0.124E+02 -.167E+01 -.387E+02 -.189E-02 -.336E-02 0.583E-02 -.247E+02 -.155E+02 0.225E+03 0.371E+02 0.172E+02 -.264E+03 -.124E+02 -.167E+01 0.387E+02 0.189E-02 -.336E-02 -.583E-02 -.247E+02 0.155E+02 0.225E+03 0.371E+02 -.172E+02 -.264E+03 -.124E+02 0.167E+01 0.387E+02 0.189E-02 0.336E-02 -.583E-02 0.247E+02 0.155E+02 -.225E+03 -.371E+02 -.172E+02 0.264E+03 0.124E+02 0.167E+01 -.387E+02 -.189E-02 0.336E-02 0.583E-02 -.247E+03 -.470E+02 -.126E+02 0.287E+03 0.533E+02 0.167E+02 -.403E+02 -.629E+01 -.412E+01 -.733E-03 -.144E-02 0.442E-04 0.247E+03 -.470E+02 0.126E+02 -.287E+03 0.533E+02 -.167E+02 0.403E+02 -.629E+01 0.412E+01 0.732E-03 -.144E-02 -.441E-04 0.247E+03 0.470E+02 0.126E+02 -.287E+03 -.533E+02 -.167E+02 0.403E+02 0.629E+01 0.412E+01 0.733E-03 0.144E-02 -.442E-04 -.247E+03 0.470E+02 -.126E+02 0.287E+03 -.533E+02 0.167E+02 -.403E+02 0.629E+01 -.412E+01 -.732E-03 0.144E-02 0.441E-04 -.280E+03 0.167E+02 -.215E+01 0.327E+03 -.184E+02 0.342E+01 -.470E+02 0.173E+01 -.135E+01 -.157E-02 0.839E-03 0.198E-02 0.280E+03 0.167E+02 0.215E+01 -.327E+03 -.184E+02 -.342E+01 0.470E+02 0.173E+01 0.135E+01 0.157E-02 0.839E-03 -.198E-02 0.280E+03 -.167E+02 0.215E+01 -.327E+03 0.184E+02 -.342E+01 0.470E+02 -.173E+01 0.135E+01 0.157E-02 -.839E-03 -.198E-02 -.280E+03 -.167E+02 -.215E+01 0.327E+03 0.184E+02 0.342E+01 -.470E+02 -.173E+01 -.135E+01 -.157E-02 -.839E-03 0.198E-02 -.127E+02 -.309E-05 -.124E+03 -.134E+01 0.210E-05 0.920E+02 0.140E+02 0.000E+00 0.325E+02 -.168E-01 -.397E-08 0.804E-02 0.127E+02 0.309E-05 0.124E+03 0.134E+01 -.210E-05 -.920E+02 -.140E+02 0.000E+00 -.325E+02 0.168E-01 0.397E-08 -.804E-02 0.611E+00 0.316E-05 -.111E+03 -.520E+01 -.399E-06 0.777E+02 0.457E+01 0.136E-19 0.329E+02 0.192E-02 -.720E-08 -.130E-02 -.611E+00 -.316E-05 0.111E+03 0.520E+01 0.399E-06 -.777E+02 -.457E+01 -.136E-19 -.329E+02 -.192E-02 0.721E-08 0.130E-02 0.270E+02 0.534E+02 -.133E+01 -.319E+02 -.214E+02 -.878E+01 0.497E+01 -.320E+02 0.101E+02 0.400E-03 0.548E-02 0.806E-02 -.270E+02 0.534E+02 0.133E+01 0.319E+02 -.214E+02 0.878E+01 -.497E+01 -.320E+02 -.101E+02 -.400E-03 0.548E-02 -.806E-02 -.270E+02 -.534E+02 0.133E+01 0.319E+02 0.214E+02 0.878E+01 -.497E+01 0.320E+02 -.101E+02 -.400E-03 -.548E-02 -.806E-02 0.270E+02 -.534E+02 -.133E+01 -.319E+02 0.214E+02 -.878E+01 0.497E+01 0.320E+02 0.101E+02 0.400E-03 -.548E-02 0.806E-02 0.190E+02 -.107E+03 0.156E+03 -.538E+02 0.100E+03 -.175E+03 0.348E+02 0.661E+01 0.186E+02 -.399E-02 -.316E-02 0.442E-02 -.190E+02 -.107E+03 -.156E+03 0.538E+02 0.100E+03 0.175E+03 -.348E+02 0.661E+01 -.186E+02 0.399E-02 -.316E-02 -.442E-02 -.190E+02 0.107E+03 -.156E+03 0.538E+02 -.100E+03 0.175E+03 -.348E+02 -.661E+01 -.186E+02 0.399E-02 0.316E-02 -.442E-02 0.190E+02 0.107E+03 0.156E+03 -.538E+02 -.100E+03 -.175E+03 0.348E+02 -.661E+01 0.186E+02 -.399E-02 0.316E-02 0.442E-02 0.225E+02 0.102E+03 0.122E+03 -.592E+02 -.893E+02 -.125E+03 0.367E+02 -.124E+02 0.356E+01 0.939E-02 0.812E-02 -.116E-01 -.225E+02 0.102E+03 -.122E+03 0.592E+02 -.893E+02 0.125E+03 -.367E+02 -.124E+02 -.356E+01 -.939E-02 0.812E-02 0.116E-01 -.225E+02 -.102E+03 -.122E+03 0.592E+02 0.893E+02 0.125E+03 -.367E+02 0.124E+02 -.356E+01 -.939E-02 -.812E-02 0.116E-01 0.225E+02 -.102E+03 0.122E+03 -.592E+02 0.893E+02 -.125E+03 0.367E+02 0.124E+02 0.356E+01 0.939E-02 -.812E-02 -.116E-01 -.161E+02 0.342E+02 -.290E+02 0.376E+02 -.120E+02 0.422E+02 -.214E+02 -.221E+02 -.132E+02 -.696E-03 -.594E-02 0.554E-02 0.161E+02 0.342E+02 0.290E+02 -.376E+02 -.120E+02 -.422E+02 0.214E+02 -.221E+02 0.132E+02 0.696E-03 -.594E-02 -.554E-02 0.161E+02 -.342E+02 0.290E+02 -.376E+02 0.120E+02 -.422E+02 0.214E+02 0.221E+02 0.132E+02 0.696E-03 0.594E-02 -.554E-02 -.161E+02 -.342E+02 -.290E+02 0.376E+02 0.120E+02 0.422E+02 -.214E+02 0.221E+02 -.132E+02 -.696E-03 0.594E-02 0.554E-02 0.359E+02 0.447E-06 -.529E+02 -.647E+02 -.115E-05 0.300E+02 0.288E+02 0.136E-19 0.229E+02 0.896E-02 0.167E-07 -.146E-01 -.359E+02 -.447E-06 0.529E+02 0.647E+02 0.115E-05 -.300E+02 -.288E+02 -.136E-19 -.229E+02 -.896E-02 -.167E-07 0.146E-01 -.736E+02 -.153E-05 -.373E+02 0.815E+02 0.621E-07 0.387E+02 -.789E+01 -.424E-21 -.145E+01 -.669E-04 -.126E-07 0.973E-03 0.736E+02 0.153E-05 0.373E+02 -.815E+02 -.621E-07 -.387E+02 0.789E+01 0.424E-21 0.145E+01 0.669E-04 0.126E-07 -.973E-03 0.307E+02 -.248E-06 -.947E+02 -.347E+02 0.451E-06 0.102E+03 0.397E+01 0.000E+00 -.748E+01 -.514E-03 -.187E-07 0.652E-03 -.307E+02 0.248E-06 0.947E+02 0.347E+02 -.451E-06 -.102E+03 -.397E+01 0.000E+00 0.748E+01 0.514E-03 0.187E-07 -.652E-03 -.541E+02 0.910E-06 -.391E+02 0.610E+02 0.368E-07 0.419E+02 -.686E+01 0.000E+00 -.282E+01 -.416E-03 0.180E-08 -.816E-03 0.541E+02 -.910E-06 0.391E+02 -.610E+02 -.368E-07 -.419E+02 0.686E+01 0.000E+00 0.282E+01 0.416E-03 -.180E-08 0.816E-03 0.480E+02 -.152E-06 -.902E+02 -.531E+02 0.152E-06 0.969E+02 0.517E+01 0.000E+00 -.669E+01 0.352E-03 0.844E-09 -.719E-03 -.480E+02 0.152E-06 0.902E+02 0.531E+02 -.152E-06 -.969E+02 -.517E+01 0.000E+00 0.669E+01 -.352E-03 -.844E-09 0.719E-03 -.360E+02 0.276E+02 -.492E+02 0.404E+02 -.296E+02 0.544E+02 -.440E+01 0.193E+01 -.521E+01 -.486E-03 0.512E-03 -.483E-03 0.360E+02 0.276E+02 0.492E+02 -.404E+02 -.296E+02 -.544E+02 0.440E+01 0.193E+01 0.521E+01 0.486E-03 0.512E-03 0.483E-03 0.360E+02 -.276E+02 0.492E+02 -.404E+02 0.296E+02 -.544E+02 0.440E+01 -.193E+01 0.521E+01 0.486E-03 -.512E-03 0.483E-03 -.360E+02 -.276E+02 -.492E+02 0.404E+02 0.296E+02 0.544E+02 -.440E+01 -.193E+01 -.521E+01 -.486E-03 -.512E-03 -.483E-03 0.418E+02 0.653E+02 0.194E+02 -.460E+02 -.715E+02 -.212E+02 0.419E+01 0.612E+01 0.186E+01 -.828E-03 -.299E-03 -.628E-04 -.418E+02 0.653E+02 -.194E+02 0.460E+02 -.715E+02 0.212E+02 -.419E+01 0.612E+01 -.186E+01 0.828E-03 -.299E-03 0.628E-04 -.418E+02 -.653E+02 -.194E+02 0.460E+02 0.715E+02 0.212E+02 -.419E+01 -.612E+01 -.186E+01 0.828E-03 0.299E-03 0.628E-04 0.418E+02 -.653E+02 0.194E+02 -.460E+02 0.715E+02 -.212E+02 0.419E+01 -.612E+01 0.186E+01 -.828E-03 0.299E-03 -.628E-04 -.626E+02 -.187E+02 0.464E+02 0.695E+02 0.184E+02 -.499E+02 -.694E+01 0.326E+00 0.352E+01 0.824E-04 -.426E-03 0.103E-03 0.626E+02 -.187E+02 -.464E+02 -.695E+02 0.184E+02 0.499E+02 0.694E+01 0.326E+00 -.352E+01 -.824E-04 -.426E-03 -.103E-03 0.626E+02 0.187E+02 -.464E+02 -.695E+02 -.184E+02 0.499E+02 0.694E+01 -.326E+00 -.352E+01 -.824E-04 0.426E-03 -.103E-03 -.626E+02 0.187E+02 0.464E+02 0.695E+02 -.184E+02 -.499E+02 -.694E+01 -.326E+00 0.352E+01 0.824E-04 0.426E-03 0.103E-03 -.184E+02 -.454E+02 -.243E+02 0.197E+02 0.489E+02 0.312E+02 -.120E+01 -.353E+01 -.691E+01 -.311E-03 -.289E-03 0.532E-03 0.184E+02 -.454E+02 0.243E+02 -.197E+02 0.489E+02 -.312E+02 0.120E+01 -.353E+01 0.691E+01 0.311E-03 -.289E-03 -.532E-03 0.184E+02 0.454E+02 0.243E+02 -.197E+02 -.489E+02 -.312E+02 0.120E+01 0.353E+01 0.691E+01 0.311E-03 0.289E-03 -.532E-03 -.184E+02 0.454E+02 -.243E+02 0.197E+02 -.489E+02 0.312E+02 -.120E+01 0.353E+01 -.691E+01 -.311E-03 0.289E-03 0.532E-03 -.526E+02 0.275E+02 0.661E+02 0.583E+02 -.281E+02 -.723E+02 -.561E+01 0.522E+00 0.621E+01 -.105E-02 0.146E-03 0.253E-03 0.526E+02 0.275E+02 -.661E+02 -.583E+02 -.281E+02 0.723E+02 0.561E+01 0.522E+00 -.621E+01 0.105E-02 0.146E-03 -.253E-03 0.526E+02 -.275E+02 -.661E+02 -.583E+02 0.281E+02 0.723E+02 0.561E+01 -.522E+00 -.621E+01 0.105E-02 -.146E-03 -.253E-03 -.526E+02 -.275E+02 0.661E+02 0.583E+02 0.281E+02 -.723E+02 -.561E+01 -.522E+00 0.621E+01 -.105E-02 -.146E-03 0.253E-03 -.307E+02 0.491E+02 -.229E+02 0.334E+02 -.529E+02 0.292E+02 -.266E+01 0.388E+01 -.637E+01 -.277E-04 0.210E-03 -.133E-02 0.307E+02 0.491E+02 0.229E+02 -.334E+02 -.529E+02 -.292E+02 0.266E+01 0.388E+01 0.637E+01 0.277E-04 0.210E-03 0.133E-02 0.307E+02 -.491E+02 0.229E+02 -.334E+02 0.529E+02 -.292E+02 0.266E+01 -.388E+01 0.637E+01 0.277E-04 -.210E-03 0.133E-02 -.307E+02 -.491E+02 -.229E+02 0.334E+02 0.529E+02 0.292E+02 -.266E+01 -.388E+01 -.637E+01 -.277E-04 -.210E-03 -.133E-02 -.291E+01 0.803E+02 -.243E+01 0.365E+01 -.881E+02 0.176E+01 -.764E+00 0.771E+01 0.662E+00 -.304E-03 0.291E-03 0.479E-03 0.291E+01 0.803E+02 0.243E+01 -.365E+01 -.881E+02 -.176E+01 0.764E+00 0.771E+01 -.662E+00 0.304E-03 0.291E-03 -.479E-03 0.291E+01 -.803E+02 0.243E+01 -.365E+01 0.881E+02 -.176E+01 0.764E+00 -.771E+01 -.662E+00 0.304E-03 -.291E-03 -.479E-03 -.291E+01 -.803E+02 -.243E+01 0.365E+01 0.881E+02 0.176E+01 -.764E+00 -.771E+01 0.662E+00 -.304E-03 -.291E-03 0.479E-03 0.468E+02 -.106E+02 0.214E+02 -.536E+02 0.123E+02 -.252E+02 0.676E+01 -.178E+01 0.381E+01 -.355E-03 -.409E-03 0.476E-03 -.468E+02 -.106E+02 -.214E+02 0.536E+02 0.123E+02 0.252E+02 -.676E+01 -.178E+01 -.381E+01 0.355E-03 -.409E-03 -.476E-03 -.468E+02 0.106E+02 -.214E+02 0.536E+02 -.123E+02 0.252E+02 -.676E+01 0.178E+01 -.381E+01 0.355E-03 0.409E-03 -.476E-03 0.468E+02 0.106E+02 0.214E+02 -.536E+02 -.123E+02 -.252E+02 0.676E+01 0.178E+01 0.381E+01 -.355E-03 0.409E-03 0.476E-03 -.595E+02 -.293E-06 0.155E+02 0.666E+02 -.127E-05 -.181E+02 -.711E+01 0.000E+00 0.246E+01 0.446E-04 0.915E-08 -.723E-03 0.595E+02 0.293E-06 -.155E+02 -.666E+02 0.127E-05 0.181E+02 0.711E+01 0.000E+00 -.246E+01 -.446E-04 -.915E-08 0.723E-03 0.126E+02 0.736E-07 -.802E+02 -.130E+02 -.114E-06 0.883E+02 0.327E+00 0.000E+00 -.812E+01 0.403E-03 0.795E-08 0.386E-03 -.126E+02 -.736E-07 0.802E+02 0.130E+02 0.114E-06 -.883E+02 -.327E+00 0.000E+00 0.812E+01 -.403E-03 -.795E-08 -.386E-03 ----------------------------------------------------------------------------------------------- 0.413E-10 0.629E-10 0.301E-09 -.243E-12 -.323E-12 0.341E-12 -.249E-13 0.122E-13 0.000E+00 -.713E-11 0.209E-10 -.294E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44770 -0.00000 3.87303 -0.008632 0.000000 -0.007249 5.54420 -0.00000 5.49333 0.008632 0.000000 0.007249 2.93322 -0.00000 8.89692 -0.001531 0.000000 0.001623 16.05868 -0.00000 0.46944 0.001531 0.000000 -0.001623 23.03535 4.93547 7.79927 -0.014206 -0.000861 0.000396 15.87999 4.93547 1.33582 0.014206 -0.000861 -0.000396 5.91827 3.09407 1.45146 0.014206 0.000861 -0.000396 13.07363 3.09407 7.91490 -0.014206 0.000861 0.000396 9.49595 -0.00000 4.68318 0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.51509 4.01477 4.74100 0.000000 0.000000 0.000000 14.47681 4.01477 4.62536 0.000000 0.000000 0.000000 19.73245 4.01511 2.13950 -0.021332 0.014952 -0.007621 19.18289 4.01511 6.99558 0.021332 0.014952 0.007621 9.22117 4.01443 7.11122 0.021332 -0.014952 0.007621 9.77073 4.01443 2.25514 -0.021332 -0.014952 -0.007621 21.35618 5.27640 4.71636 -0.022654 -0.019716 0.078154 17.55917 5.27640 4.41872 0.022654 -0.019716 -0.078154 7.59745 2.75313 4.53436 0.022654 0.019716 -0.078154 11.39446 2.75313 4.83200 -0.022654 0.019716 0.078154 17.06145 2.75283 9.27953 0.005478 0.043584 -0.140786 21.85390 2.75283 -0.14444 -0.005478 0.043584 0.140786 11.89217 5.27670 -0.02881 -0.005478 -0.043584 0.140786 7.09973 5.27670 9.39517 0.005478 -0.043584 -0.140786 3.91597 -0.00000 2.55686 -0.010754 0.000000 0.008187 15.07593 -0.00000 6.80950 0.010754 0.000000 -0.008187 2.26869 -0.00000 5.79897 -0.014055 0.000000 0.007862 16.72321 -0.00000 3.56739 0.014055 -0.000000 -0.007862 23.44985 6.23337 1.00796 0.011290 0.002713 0.003657 15.46549 6.23337 8.12712 -0.011290 0.002713 -0.003657 5.50377 1.79617 8.24276 -0.011290 -0.002713 -0.003657 13.48813 1.79617 1.12360 0.011290 -0.002713 0.003657 20.46082 3.86513 8.58276 -0.011698 -0.009545 -0.031694 18.45453 3.86513 0.55232 0.011698 -0.009545 0.031694 8.49280 4.16440 0.66796 0.011698 0.009545 0.031694 10.49910 4.16440 8.69840 -0.011698 0.009545 -0.031694 20.95117 4.16831 3.82283 -0.008691 0.025230 -0.032550 17.96417 4.16831 5.31226 0.008691 0.025230 0.032550 8.00245 3.86123 5.42790 0.008691 -0.025230 0.032550 10.98945 3.86123 3.93846 -0.008691 -0.025230 -0.032550 20.77501 5.08507 6.06048 0.001928 0.008826 -0.014268 18.14033 5.08507 3.07460 -0.001928 0.008826 0.014268 8.17861 2.94446 3.19024 -0.001928 -0.008826 0.014268 10.81329 2.94446 6.17612 0.001928 -0.008826 -0.014268 20.90954 6.59258 4.13419 0.032160 -0.040333 -0.028166 18.00580 6.59258 5.00089 -0.032160 -0.040333 0.028166 8.04408 1.43695 5.11653 -0.032160 0.040333 0.028166 10.94782 1.43695 4.24983 0.032160 0.040333 -0.028166 20.40295 1.45153 8.88147 0.001549 -0.004890 -0.038898 18.51239 1.45153 0.25361 -0.001549 -0.004890 0.038898 8.55067 6.57801 0.36925 -0.001549 0.004890 0.038898 10.44123 6.57801 8.99711 0.001549 0.004890 -0.038898 21.31953 2.95591 1.23493 -0.024283 0.005624 -0.014100 17.59581 2.95591 7.90016 0.024283 0.005624 0.014100 7.63409 5.07362 8.01579 0.024283 -0.005624 0.014100 11.35781 5.07362 1.35057 -0.024283 -0.005624 -0.014100 22.84351 5.34735 4.82097 -0.003702 0.014770 -0.023757 16.07183 5.34735 4.31411 0.003702 0.014770 0.023757 6.11011 2.68219 4.42975 0.003702 -0.014770 0.023757 12.88179 2.68219 4.93661 -0.003702 -0.014770 -0.023757 3.39974 2.69425 0.11166 0.035329 -0.007481 -0.047415 15.59216 2.69425 9.25470 -0.035329 -0.007481 0.047415 25.55388 5.33528 9.13906 -0.035329 0.007481 0.047415 13.36146 5.33528 -0.00398 0.035329 0.007481 -0.047415 0.75395 -0.00000 1.93060 -0.041422 -0.000000 0.071634 18.23795 -0.00000 7.43576 0.041422 0.000000 -0.071634 10.01175 -0.00000 6.64695 -0.018525 0.000000 -0.009972 8.98015 -0.00000 2.71941 0.018525 0.000000 0.009972 3.65402 2.74447 6.13162 0.003517 0.008209 -0.020144 15.33788 2.74447 3.23474 -0.003517 0.008209 0.020144 25.29960 5.28507 3.11910 -0.003517 -0.008209 0.020144 13.61574 5.28507 6.01598 0.003517 -0.008209 -0.020144 20.45404 5.84312 1.48717 0.041910 -0.017436 -0.018739 18.46130 5.84312 7.64791 -0.041910 -0.017436 0.018739 8.49958 2.18641 7.76355 -0.041910 0.017436 0.018739 10.49232 2.18641 1.60281 0.041910 0.017436 -0.018739 19.84993 2.19305 6.23749 0.002802 -0.014050 0.016697 19.06541 2.19305 2.89759 -0.002802 -0.014050 -0.016697 9.10369 5.83648 3.01323 -0.002802 0.014050 -0.016697 9.88821 5.83648 6.35313 0.002802 0.014050 0.016697 3.61242 3.00052 3.19840 -0.038306 0.048601 -0.009913 15.37948 3.00052 6.16796 0.038306 0.048601 0.009913 25.34120 5.02902 6.05232 0.038306 -0.048601 0.009913 13.57415 5.02902 3.08276 -0.038306 -0.048601 -0.009913 12.29090 -0.00000 7.92891 0.023763 -0.000000 0.061710 6.70100 -0.00000 1.43745 -0.023763 0.000000 -0.061710 1.71805 -0.00000 2.12305 0.024105 0.000000 -0.031926 17.27385 -0.00000 7.24331 -0.024105 0.000000 0.031926 0.30944 -0.00000 2.79506 -0.009905 0.000000 -0.019985 18.68246 -0.00000 6.57130 0.009905 0.000000 0.019985 10.92906 -0.00000 7.03965 0.035164 -0.000000 0.029559 8.06285 -0.00000 2.32671 -0.035164 0.000000 -0.029559 9.42158 -0.00000 7.41872 -0.002701 -0.000000 -0.003761 9.57032 -0.00000 1.94764 0.002701 0.000000 0.003761 4.27323 2.44878 6.86612 0.008386 -0.013900 0.016386 14.71867 2.44878 2.50024 -0.008386 -0.013900 -0.016386 24.68039 5.58075 2.38460 -0.008386 0.013900 -0.016386 14.23495 5.58075 6.75048 0.008386 0.013900 0.016386 3.12438 1.93836 5.89923 0.007677 -0.002637 0.008870 15.86752 1.93836 3.46713 -0.007677 -0.002637 -0.008870 25.82924 6.09118 3.35149 -0.007677 0.002637 -0.008870 13.08611 6.09118 5.78359 0.007677 0.002637 0.008870 21.34803 5.80462 1.06205 -0.043333 0.014667 0.031134 17.56731 5.80462 8.07304 0.043333 0.014667 -0.031134 7.60559 2.22491 8.18867 0.043333 -0.014667 -0.031134 11.38631 2.22491 1.17769 -0.043333 -0.014667 0.031134 20.62854 6.28356 2.35486 0.003345 0.002602 -0.017686 18.28680 6.28356 6.78022 -0.003345 0.002602 0.017686 8.32508 1.74597 6.89586 -0.003345 -0.002602 0.017686 10.66682 1.74597 2.47050 0.003345 -0.002602 -0.017686 20.51922 2.12868 5.53176 0.005166 0.006884 0.007824 18.39612 2.12868 3.60332 -0.005166 0.006884 -0.007824 8.43440 5.90085 3.71896 -0.005166 -0.006884 -0.007824 10.55750 5.90085 5.64740 0.005166 -0.006884 0.007824 20.20581 1.70712 7.02113 0.000113 0.001368 -0.046726 18.70953 1.70712 2.11395 -0.000113 0.001368 0.046726 8.74781 6.32241 2.22959 -0.000113 -0.001368 0.046726 10.24409 6.32241 7.13677 0.000113 -0.001368 -0.046726 3.70104 2.02043 3.10847 0.010040 -0.054510 0.008495 15.29086 2.02043 6.25789 -0.010040 -0.054510 -0.008495 25.25258 6.00910 6.14225 -0.010040 0.054510 -0.008495 13.66276 6.00910 2.99283 0.010040 0.054510 0.008495 22.69521 3.20902 2.49258 0.023873 0.004988 0.010970 16.22013 3.20902 6.64250 -0.023873 0.004988 -0.010970 6.25841 4.82052 6.75814 -0.023873 -0.004988 -0.010970 12.73349 4.82052 2.60822 0.023873 -0.004988 0.010970 13.23718 -0.00000 7.63231 0.022721 0.000000 -0.055881 5.75472 -0.00000 1.73405 -0.022721 0.000000 0.055881 12.27837 -0.00000 8.91038 -0.055800 0.000000 -0.025607 6.71353 -0.00000 0.45598 0.055800 0.000000 0.025607 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8434954149 eV energy without entropy= -689.8434954148 energy(sigma->0) = -689.84349541 d Force =-0.4103272E-03[-0.246E-02, 0.164E-02] d Energy =-0.5323445E-03 0.122E-03 d Force =-0.1731090E+01[-0.172E+01,-0.174E+01] d Ewald =-0.2798668E+01 0.107E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5214176E-02 (-0.2357473E+00) number of electron 560.0000013 magnetization augmentation part 35.0817018 magnetization free energy = -0.677550152116E+03 energy without entropy= -0.677550152116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.5002317E-02 (-0.5331876E-02) number of electron 560.0000013 magnetization augmentation part 35.0841367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8536 0.8536 free energy = -0.677555154433E+03 energy without entropy= -0.677555154433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2130302E-03 (-0.7476378E-04) number of electron 560.0000013 magnetization augmentation part 35.0843750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5248 1.0145 2.0352 free energy = -0.677554941403E+03 energy without entropy= -0.677554941403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.8125100E-04 (-0.7694973E-04) number of electron 560.0000013 magnetization augmentation part 35.0839714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 2.2370 1.0231 0.8025 free energy = -0.677554860152E+03 energy without entropy= -0.677554860152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1035378E-04 (-0.1333623E-04) number of electron 560.0000013 magnetization augmentation part 35.0838427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 2.4109 1.1137 1.1137 0.7720 free energy = -0.677554870506E+03 energy without entropy= -0.677554870506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.9442156E-06 (-0.2015273E-05) number of electron 560.0000013 magnetization augmentation part 35.0838427 magnetization free energy = -0.677554869561E+03 energy without entropy= -0.677554869561E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5525 2 -35.5525 3 -35.1835 4 -35.1835 5 -35.0982 6 -35.0982 7 -35.0982 8 -35.0982 9 -39.1607 10 -39.2164 11 -39.0998 12 -39.0999 13 -39.0921 14 -39.0921 15 -39.0921 16 -39.0921 17 -95.1599 18 -95.1599 19 -95.1599 20 -95.1599 21 -94.8853 22 -94.8853 23 -94.8853 24 -94.8853 25 -93.8996 26 -93.8996 27 -93.3740 28 -93.3740 29 -93.2628 30 -93.2628 31 -93.2628 32 -93.2628 33 -74.4505 34 -74.4505 35 -74.4505 36 -74.4505 37 -74.6572 38 -74.6572 39 -74.6572 40 -74.6572 41 -74.6357 42 -74.6357 43 -74.6357 44 -74.6357 45 -74.8436 46 -74.8436 47 -74.8436 48 -74.8436 49 -74.6376 50 -74.6376 51 -74.6376 52 -74.6376 53 -74.5348 54 -74.5348 55 -74.5348 56 -74.5348 57 -74.7315 58 -74.7315 59 -74.7315 60 -74.7315 61 -74.2118 62 -74.2118 63 -74.2118 64 -74.2118 65 -75.2394 66 -75.2394 67 -74.9316 68 -74.9316 69 -75.1383 70 -75.1383 71 -75.1383 72 -75.1383 73 -74.8886 74 -74.8886 75 -74.8886 76 -74.8886 77 -75.3505 78 -75.3505 79 -75.3505 80 -75.3505 81 -75.1733 82 -75.1733 83 -75.1733 84 -75.1733 85 -75.0870 86 -75.0870 87 -38.7553 88 -38.7553 89 -39.1423 90 -39.1423 91 -38.0889 92 -38.0889 93 -39.0027 94 -39.0027 95 -38.2885 96 -38.2885 97 -38.2885 98 -38.2885 99 -38.6000 100 -38.6000 101 -38.6000 102 -38.6000 103 -38.2730 104 -38.2730 105 -38.2730 106 -38.2730 107 -38.5292 108 -38.5292 109 -38.5292 110 -38.5292 111 -39.1134 112 -39.1134 113 -39.1134 114 -39.1134 115 -38.7854 116 -38.7854 117 -38.7854 118 -38.7854 119 -38.6644 120 -38.6644 121 -38.6644 122 -38.6644 123 -38.5190 124 -38.5190 125 -38.5190 126 -38.5190 127 -38.6015 128 -38.6015 129 -38.7570 130 -38.7570 E-fermi : -0.2872 XC(G=0): -8.5122 alpha+bet : -7.6825 Fermi energy: -0.2871963702 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2681 2.00000 2 -28.2681 2.00000 3 -27.9165 2.00000 4 -27.9164 2.00000 5 -27.8263 2.00000 6 -27.8263 2.00000 7 -27.8202 2.00000 8 -27.8201 2.00000 9 -23.5750 2.00000 10 -23.5662 2.00000 11 -23.5101 2.00000 12 -23.5072 2.00000 13 -23.2915 2.00000 14 -23.2857 2.00000 15 -23.2313 2.00000 16 -23.2268 2.00000 17 -20.1188 2.00000 18 -20.0958 2.00000 19 -20.0526 2.00000 20 -20.0331 2.00000 21 -19.9644 2.00000 22 -19.9401 2.00000 23 -19.9340 2.00000 24 -19.9324 2.00000 25 -19.8782 2.00000 26 -19.8600 2.00000 27 -19.8427 2.00000 28 -19.8422 2.00000 29 -19.7459 2.00000 30 -19.7427 2.00000 31 -19.7091 2.00000 32 -19.7036 2.00000 33 -19.6987 2.00000 34 -19.6907 2.00000 35 -19.6814 2.00000 36 -19.6686 2.00000 37 -19.4456 2.00000 38 -19.4158 2.00000 39 -19.3904 2.00000 40 -19.3884 2.00000 41 -19.3429 2.00000 42 -19.3409 2.00000 43 -19.3187 2.00000 44 -19.3135 2.00000 45 -19.2971 2.00000 46 -19.2960 2.00000 47 -19.2534 2.00000 48 -19.2436 2.00000 49 -19.2214 2.00000 50 -19.1812 2.00000 51 -19.1356 2.00000 52 -19.1090 2.00000 53 -19.1040 2.00000 54 -19.0956 2.00000 55 -19.0528 2.00000 56 -19.0504 2.00000 57 -19.0481 2.00000 58 -19.0347 2.00000 59 -18.9978 2.00000 60 -18.9800 2.00000 61 -18.9424 2.00000 62 -18.9197 2.00000 63 -13.5490 2.00000 64 -13.5477 2.00000 65 -13.0071 2.00000 66 -13.0013 2.00000 67 -12.9512 2.00000 68 -12.9485 2.00000 69 -12.8729 2.00000 70 -12.8698 2.00000 71 -11.7682 2.00000 72 -11.7669 2.00000 73 -11.7668 2.00000 74 -11.7665 2.00000 75 -11.7417 2.00000 76 -11.7416 2.00000 77 -11.4500 2.00000 78 -11.4456 2.00000 79 -11.4192 2.00000 80 -11.4150 2.00000 81 -11.4150 2.00000 82 -11.4117 2.00000 83 -11.3962 2.00000 84 -11.3933 2.00000 85 -11.3685 2.00000 86 -11.3654 2.00000 87 -11.3396 2.00000 88 -11.3357 2.00000 89 -11.3132 2.00000 90 -11.3103 2.00000 91 -11.3094 2.00000 92 -11.3087 2.00000 93 -11.2981 2.00000 94 -11.2963 2.00000 95 -9.6253 2.00000 96 -9.4566 2.00000 97 -9.4199 2.00000 98 -9.2763 2.00000 99 -9.2535 2.00000 100 -9.0396 2.00000 101 -9.0302 2.00000 102 -8.8782 2.00000 103 -8.1596 2.00000 104 -8.0341 2.00000 105 -7.9547 2.00000 106 -7.8985 2.00000 107 -7.8975 2.00000 108 -7.8645 2.00000 109 -7.7911 2.00000 110 -7.7888 2.00000 111 -7.7549 2.00000 112 -7.6841 2.00000 113 -7.6810 2.00000 114 -7.6492 2.00000 115 -7.6325 2.00000 116 -7.5988 2.00000 117 -7.5784 2.00000 118 -7.5484 2.00000 119 -7.5065 2.00000 120 -7.4991 2.00000 121 -7.4359 2.00000 122 -7.3559 2.00000 123 -7.3531 2.00000 124 -7.2395 2.00000 125 -7.1595 2.00000 126 -7.1535 2.00000 127 -7.1217 2.00000 128 -7.0537 2.00000 129 -6.9485 2.00000 130 -6.9080 2.00000 131 -6.8109 2.00000 132 -6.8057 2.00000 133 -6.7650 2.00000 134 -6.7546 2.00000 135 -6.7003 2.00000 136 -6.6653 2.00000 137 -6.5630 2.00000 138 -6.5478 2.00000 139 -6.5451 2.00000 140 -6.4251 2.00000 141 -6.4109 2.00000 142 -6.4008 2.00000 143 -6.2763 2.00000 144 -6.2683 2.00000 145 -6.1190 2.00000 146 -6.1150 2.00000 147 -5.9285 2.00000 148 -5.8882 2.00000 149 -5.5370 2.00000 150 -5.4998 2.00000 151 -5.3653 2.00000 152 -5.3497 2.00000 153 -5.1378 2.00000 154 -5.0963 2.00000 155 -5.0777 2.00000 156 -5.0205 2.00000 157 -5.0128 2.00000 158 -4.8502 2.00000 159 -4.7519 2.00000 160 -4.7331 2.00000 161 -4.7240 2.00000 162 -4.6149 2.00000 163 -4.6129 2.00000 164 -4.5659 2.00000 165 -4.5106 2.00000 166 -4.4867 2.00000 167 -4.3275 2.00000 168 -4.3127 2.00000 169 -3.9750 2.00000 170 -3.8873 2.00000 171 -3.8541 2.00000 172 -3.8154 2.00000 173 -3.7840 2.00000 174 -3.7609 2.00000 175 -3.6813 2.00000 176 -3.6564 2.00000 177 -3.6408 2.00000 178 -3.6101 2.00000 179 -3.5681 2.00000 180 -3.5213 2.00000 181 -3.4339 2.00000 182 -3.4300 2.00000 183 -3.4295 2.00000 184 -3.4044 2.00000 185 -3.3670 2.00000 186 -3.3496 2.00000 187 -3.3184 2.00000 188 -3.2926 2.00000 189 -3.2905 2.00000 190 -3.2665 2.00000 191 -3.2044 2.00000 192 -3.1652 2.00000 193 -3.1430 2.00000 194 -3.1237 2.00000 195 -3.0868 2.00000 196 -3.0140 2.00000 197 -3.0095 2.00000 198 -2.9944 2.00000 199 -2.9741 2.00000 200 -2.9216 2.00000 201 -2.9086 2.00000 202 -2.8309 2.00000 203 -2.7754 2.00000 204 -2.7683 2.00000 205 -2.7577 2.00000 206 -2.7296 2.00000 207 -2.7096 2.00000 208 -2.6911 2.00000 209 -2.5797 2.00000 210 -2.5621 2.00000 211 -2.4742 2.00000 212 -2.4405 2.00000 213 -2.4399 2.00000 214 -2.4268 2.00000 215 -2.3603 2.00000 216 -2.3562 2.00000 217 -2.3471 2.00000 218 -2.2788 2.00000 219 -2.2668 2.00000 220 -2.1864 2.00000 221 -2.1149 2.00000 222 -2.1099 2.00000 223 -2.1006 2.00000 224 -1.9773 2.00000 225 -1.9757 2.00000 226 -1.9615 2.00000 227 -1.9463 2.00000 228 -1.9297 2.00000 229 -1.7183 2.00000 230 -1.7163 2.00000 231 -1.7151 2.00000 232 -1.6921 2.00000 233 -1.6587 2.00000 234 -1.6569 2.00000 235 -1.5961 2.00000 236 -1.5593 2.00000 237 -1.4657 2.00000 238 -1.4587 2.00000 239 -1.4566 2.00000 240 -1.3771 2.00000 241 -1.3455 2.00000 242 -1.3437 2.00000 243 -1.3320 2.00000 244 -1.3317 2.00000 245 -1.3049 2.00000 246 -1.2600 2.00000 247 -1.2499 2.00000 248 -1.2352 2.00000 249 -1.2314 2.00000 250 -1.2039 2.00000 251 -1.1694 2.00000 252 -1.1435 2.00000 253 -1.1410 2.00000 254 -1.1099 2.00000 255 -1.1077 2.00000 256 -1.0932 2.00000 257 -1.0751 2.00000 258 -1.0660 2.00000 259 -1.0571 2.00000 260 -1.0446 2.00000 261 -1.0227 2.00000 262 -1.0177 2.00000 263 -1.0138 2.00000 264 -1.0072 2.00000 265 -1.0067 2.00000 266 -0.9895 2.00000 267 -0.9361 2.00000 268 -0.9284 2.00000 269 -0.9044 2.00000 270 -0.8855 2.00000 271 -0.8454 2.00000 272 -0.8424 2.00000 273 -0.8402 2.00000 274 -0.8159 2.00000 275 -0.7435 2.00000 276 -0.7385 2.00000 277 -0.7295 2.00000 278 -0.7210 2.00000 279 -0.5309 2.00000 280 -0.5216 2.00000 281 4.4168 0.00000 282 5.5505 0.00000 283 5.7279 0.00000 284 6.0391 0.00000 285 6.1541 0.00000 286 6.3141 0.00000 287 6.3779 0.00000 288 6.4367 0.00000 289 6.5797 0.00000 290 6.6767 0.00000 291 6.7808 0.00000 292 6.8751 0.00000 293 6.9405 0.00000 294 6.9604 0.00000 295 7.1078 0.00000 296 7.1181 0.00000 297 7.1413 0.00000 298 7.2135 0.00000 299 7.3475 0.00000 300 7.4321 0.00000 301 7.4452 0.00000 302 7.4464 0.00000 303 7.5247 0.00000 304 7.5375 0.00000 305 7.5492 0.00000 306 7.5760 0.00000 307 7.5817 0.00000 308 7.6889 0.00000 309 7.7208 0.00000 310 7.7474 0.00000 311 7.7866 0.00000 312 7.7892 0.00000 313 7.8120 0.00000 314 7.9047 0.00000 315 7.9061 0.00000 316 7.9076 0.00000 317 7.9447 0.00000 318 7.9612 0.00000 319 7.9779 0.00000 320 8.0259 0.00000 321 8.0269 0.00000 322 8.0701 0.00000 323 8.1031 0.00000 324 8.1682 0.00000 325 8.2130 0.00000 326 8.2147 0.00000 327 8.2204 0.00000 328 8.2547 0.00000 329 8.3315 0.00000 330 8.3650 0.00000 331 8.4048 0.00000 332 8.4416 0.00000 333 8.4542 0.00000 334 8.4627 0.00000 335 8.4900 0.00000 336 8.5331 0.00000 337 8.5551 0.00000 338 8.5649 0.00000 339 8.6632 0.00000 340 8.6776 0.00000 341 8.6869 0.00000 342 8.7119 0.00000 343 8.7331 0.00000 344 8.7577 0.00000 345 8.7733 0.00000 346 8.8197 0.00000 347 8.8469 0.00000 348 8.8831 0.00000 349 8.8965 0.00000 350 8.9941 0.00000 351 8.9942 0.00000 352 8.9982 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2681 2.00000 2 -28.2681 2.00000 3 -27.9165 2.00000 4 -27.9165 2.00000 5 -27.8263 2.00000 6 -27.8263 2.00000 7 -27.8202 2.00000 8 -27.8202 2.00000 9 -23.5742 2.00000 10 -23.5670 2.00000 11 -23.5109 2.00000 12 -23.5064 2.00000 13 -23.2919 2.00000 14 -23.2853 2.00000 15 -23.2309 2.00000 16 -23.2272 2.00000 17 -20.1187 2.00000 18 -20.0953 2.00000 19 -20.0529 2.00000 20 -20.0342 2.00000 21 -19.9615 2.00000 22 -19.9390 2.00000 23 -19.9357 2.00000 24 -19.9330 2.00000 25 -19.8789 2.00000 26 -19.8603 2.00000 27 -19.8432 2.00000 28 -19.8422 2.00000 29 -19.7444 2.00000 30 -19.7440 2.00000 31 -19.7131 2.00000 32 -19.7014 2.00000 33 -19.6940 2.00000 34 -19.6902 2.00000 35 -19.6854 2.00000 36 -19.6677 2.00000 37 -19.4439 2.00000 38 -19.4160 2.00000 39 -19.3928 2.00000 40 -19.3886 2.00000 41 -19.3471 2.00000 42 -19.3368 2.00000 43 -19.3167 2.00000 44 -19.3162 2.00000 45 -19.2968 2.00000 46 -19.2936 2.00000 47 -19.2601 2.00000 48 -19.2401 2.00000 49 -19.2144 2.00000 50 -19.1863 2.00000 51 -19.1346 2.00000 52 -19.1093 2.00000 53 -19.1036 2.00000 54 -19.0966 2.00000 55 -19.0534 2.00000 56 -19.0500 2.00000 57 -19.0481 2.00000 58 -19.0341 2.00000 59 -18.9980 2.00000 60 -18.9797 2.00000 61 -18.9424 2.00000 62 -18.9199 2.00000 63 -13.5483 2.00000 64 -13.5483 2.00000 65 -13.0045 2.00000 66 -13.0040 2.00000 67 -12.9500 2.00000 68 -12.9497 2.00000 69 -12.8714 2.00000 70 -12.8710 2.00000 71 -11.7677 2.00000 72 -11.7674 2.00000 73 -11.7668 2.00000 74 -11.7666 2.00000 75 -11.7417 2.00000 76 -11.7416 2.00000 77 -11.4481 2.00000 78 -11.4479 2.00000 79 -11.4193 2.00000 80 -11.4192 2.00000 81 -11.4103 2.00000 82 -11.4103 2.00000 83 -11.3959 2.00000 84 -11.3957 2.00000 85 -11.3668 2.00000 86 -11.3667 2.00000 87 -11.3376 2.00000 88 -11.3375 2.00000 89 -11.3120 2.00000 90 -11.3116 2.00000 91 -11.3093 2.00000 92 -11.3091 2.00000 93 -11.2971 2.00000 94 -11.2971 2.00000 95 -9.6135 2.00000 96 -9.4887 2.00000 97 -9.4047 2.00000 98 -9.2895 2.00000 99 -9.2121 2.00000 100 -9.0911 2.00000 101 -8.9978 2.00000 102 -8.8842 2.00000 103 -8.1510 2.00000 104 -8.0353 2.00000 105 -7.9881 2.00000 106 -7.8973 2.00000 107 -7.8745 2.00000 108 -7.8599 2.00000 109 -7.7928 2.00000 110 -7.7902 2.00000 111 -7.7331 2.00000 112 -7.7310 2.00000 113 -7.6361 2.00000 114 -7.6356 2.00000 115 -7.6266 2.00000 116 -7.6172 2.00000 117 -7.5724 2.00000 118 -7.5674 2.00000 119 -7.5046 2.00000 120 -7.4966 2.00000 121 -7.4247 2.00000 122 -7.3721 2.00000 123 -7.3125 2.00000 124 -7.2527 2.00000 125 -7.1910 2.00000 126 -7.1494 2.00000 127 -7.1257 2.00000 128 -7.1234 2.00000 129 -6.8923 2.00000 130 -6.8784 2.00000 131 -6.8425 2.00000 132 -6.8062 2.00000 133 -6.7576 2.00000 134 -6.7139 2.00000 135 -6.7028 2.00000 136 -6.6622 2.00000 137 -6.6013 2.00000 138 -6.5647 2.00000 139 -6.5266 2.00000 140 -6.4226 2.00000 141 -6.4098 2.00000 142 -6.4059 2.00000 143 -6.2723 2.00000 144 -6.2703 2.00000 145 -6.1253 2.00000 146 -6.1066 2.00000 147 -5.9204 2.00000 148 -5.8967 2.00000 149 -5.5249 2.00000 150 -5.5078 2.00000 151 -5.3850 2.00000 152 -5.3462 2.00000 153 -5.1191 2.00000 154 -5.1018 2.00000 155 -5.0816 2.00000 156 -5.0355 2.00000 157 -4.9373 2.00000 158 -4.9077 2.00000 159 -4.7544 2.00000 160 -4.7504 2.00000 161 -4.6587 2.00000 162 -4.6362 2.00000 163 -4.6031 2.00000 164 -4.5831 2.00000 165 -4.5119 2.00000 166 -4.5023 2.00000 167 -4.3349 2.00000 168 -4.3094 2.00000 169 -3.9848 2.00000 170 -3.9013 2.00000 171 -3.8331 2.00000 172 -3.8130 2.00000 173 -3.7817 2.00000 174 -3.7530 2.00000 175 -3.6995 2.00000 176 -3.6946 2.00000 177 -3.6049 2.00000 178 -3.6019 2.00000 179 -3.5741 2.00000 180 -3.5451 2.00000 181 -3.4354 2.00000 182 -3.4298 2.00000 183 -3.4088 2.00000 184 -3.3915 2.00000 185 -3.3500 2.00000 186 -3.3485 2.00000 187 -3.3242 2.00000 188 -3.3165 2.00000 189 -3.2761 2.00000 190 -3.2659 2.00000 191 -3.2145 2.00000 192 -3.1433 2.00000 193 -3.1352 2.00000 194 -3.1095 2.00000 195 -3.0867 2.00000 196 -3.0538 2.00000 197 -3.0474 2.00000 198 -3.0054 2.00000 199 -2.9558 2.00000 200 -2.9011 2.00000 201 -2.8658 2.00000 202 -2.8558 2.00000 203 -2.7651 2.00000 204 -2.7641 2.00000 205 -2.7450 2.00000 206 -2.7350 2.00000 207 -2.7110 2.00000 208 -2.6962 2.00000 209 -2.5880 2.00000 210 -2.5566 2.00000 211 -2.4650 2.00000 212 -2.4623 2.00000 213 -2.4116 2.00000 214 -2.4097 2.00000 215 -2.3699 2.00000 216 -2.3564 2.00000 217 -2.3506 2.00000 218 -2.3216 2.00000 219 -2.2663 2.00000 220 -2.1612 2.00000 221 -2.1280 2.00000 222 -2.1011 2.00000 223 -2.0952 2.00000 224 -1.9847 2.00000 225 -1.9802 2.00000 226 -1.9568 2.00000 227 -1.9519 2.00000 228 -1.9373 2.00000 229 -1.7185 2.00000 230 -1.7156 2.00000 231 -1.6990 2.00000 232 -1.6833 2.00000 233 -1.6756 2.00000 234 -1.6313 2.00000 235 -1.5831 2.00000 236 -1.5801 2.00000 237 -1.4788 2.00000 238 -1.4786 2.00000 239 -1.4376 2.00000 240 -1.3694 2.00000 241 -1.3690 2.00000 242 -1.3458 2.00000 243 -1.3149 2.00000 244 -1.3137 2.00000 245 -1.3030 2.00000 246 -1.2720 2.00000 247 -1.2609 2.00000 248 -1.2484 2.00000 249 -1.2214 2.00000 250 -1.1907 2.00000 251 -1.1796 2.00000 252 -1.1475 2.00000 253 -1.1413 2.00000 254 -1.1359 2.00000 255 -1.1039 2.00000 256 -1.0999 2.00000 257 -1.0875 2.00000 258 -1.0543 2.00000 259 -1.0471 2.00000 260 -1.0335 2.00000 261 -1.0309 2.00000 262 -1.0106 2.00000 263 -1.0019 2.00000 264 -0.9981 2.00000 265 -0.9787 2.00000 266 -0.9627 2.00000 267 -0.9528 2.00000 268 -0.9418 2.00000 269 -0.9152 2.00000 270 -0.9006 2.00000 271 -0.8753 2.00000 272 -0.8433 2.00000 273 -0.8403 2.00000 274 -0.8113 2.00000 275 -0.7584 2.00000 276 -0.7354 2.00000 277 -0.7245 2.00000 278 -0.6899 2.00000 279 -0.5398 2.00000 280 -0.5292 2.00000 281 4.7660 0.00000 282 4.9286 0.00000 283 5.8422 0.00000 284 5.9119 0.00000 285 6.1891 0.00000 286 6.3725 0.00000 287 6.3967 0.00000 288 6.4868 0.00000 289 6.6412 0.00000 290 6.7475 0.00000 291 6.8791 0.00000 292 6.9611 0.00000 293 7.0116 0.00000 294 7.0318 0.00000 295 7.0404 0.00000 296 7.1692 0.00000 297 7.1800 0.00000 298 7.2878 0.00000 299 7.3078 0.00000 300 7.3119 0.00000 301 7.3854 0.00000 302 7.3930 0.00000 303 7.4916 0.00000 304 7.5421 0.00000 305 7.5646 0.00000 306 7.6075 0.00000 307 7.6414 0.00000 308 7.6449 0.00000 309 7.6692 0.00000 310 7.7222 0.00000 311 7.7400 0.00000 312 7.7688 0.00000 313 7.7968 0.00000 314 7.8164 0.00000 315 7.8513 0.00000 316 7.9039 0.00000 317 7.9226 0.00000 318 7.9629 0.00000 319 7.9945 0.00000 320 8.0193 0.00000 321 8.0433 0.00000 322 8.1029 0.00000 323 8.1131 0.00000 324 8.1609 0.00000 325 8.2249 0.00000 326 8.2281 0.00000 327 8.2487 0.00000 328 8.2629 0.00000 329 8.3248 0.00000 330 8.3326 0.00000 331 8.3378 0.00000 332 8.3900 0.00000 333 8.4295 0.00000 334 8.4711 0.00000 335 8.5189 0.00000 336 8.5532 0.00000 337 8.5585 0.00000 338 8.6060 0.00000 339 8.6302 0.00000 340 8.6864 0.00000 341 8.7052 0.00000 342 8.7108 0.00000 343 8.7300 0.00000 344 8.7535 0.00000 345 8.7627 0.00000 346 8.8131 0.00000 347 8.8794 0.00000 348 8.9095 0.00000 349 8.9165 0.00000 350 8.9529 0.00000 351 8.9713 0.00000 352 9.0027 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2681 2.00000 2 -28.2681 2.00000 3 -27.9165 2.00000 4 -27.9165 2.00000 5 -27.8263 2.00000 6 -27.8263 2.00000 7 -27.8202 2.00000 8 -27.8201 2.00000 9 -23.5735 2.00000 10 -23.5677 2.00000 11 -23.5117 2.00000 12 -23.5056 2.00000 13 -23.2923 2.00000 14 -23.2849 2.00000 15 -23.2304 2.00000 16 -23.2276 2.00000 17 -20.1190 2.00000 18 -20.0955 2.00000 19 -20.0524 2.00000 20 -20.0333 2.00000 21 -19.9588 2.00000 22 -19.9398 2.00000 23 -19.9363 2.00000 24 -19.9352 2.00000 25 -19.8799 2.00000 26 -19.8592 2.00000 27 -19.8452 2.00000 28 -19.8408 2.00000 29 -19.7454 2.00000 30 -19.7426 2.00000 31 -19.7155 2.00000 32 -19.6952 2.00000 33 -19.6937 2.00000 34 -19.6925 2.00000 35 -19.6880 2.00000 36 -19.6667 2.00000 37 -19.4424 2.00000 38 -19.4162 2.00000 39 -19.3949 2.00000 40 -19.3884 2.00000 41 -19.3517 2.00000 42 -19.3325 2.00000 43 -19.3188 2.00000 44 -19.3139 2.00000 45 -19.2967 2.00000 46 -19.2919 2.00000 47 -19.2664 2.00000 48 -19.2330 2.00000 49 -19.2103 2.00000 50 -19.1921 2.00000 51 -19.1356 2.00000 52 -19.1093 2.00000 53 -19.1033 2.00000 54 -19.0963 2.00000 55 -19.0538 2.00000 56 -19.0499 2.00000 57 -19.0481 2.00000 58 -19.0333 2.00000 59 -18.9982 2.00000 60 -18.9795 2.00000 61 -18.9423 2.00000 62 -18.9201 2.00000 63 -13.5489 2.00000 64 -13.5477 2.00000 65 -13.0068 2.00000 66 -13.0018 2.00000 67 -12.9508 2.00000 68 -12.9487 2.00000 69 -12.8731 2.00000 70 -12.8693 2.00000 71 -11.7676 2.00000 72 -11.7673 2.00000 73 -11.7671 2.00000 74 -11.7666 2.00000 75 -11.7418 2.00000 76 -11.7415 2.00000 77 -11.4497 2.00000 78 -11.4459 2.00000 79 -11.4189 2.00000 80 -11.4156 2.00000 81 -11.4155 2.00000 82 -11.4112 2.00000 83 -11.3969 2.00000 84 -11.3929 2.00000 85 -11.3682 2.00000 86 -11.3662 2.00000 87 -11.3398 2.00000 88 -11.3354 2.00000 89 -11.3135 2.00000 90 -11.3102 2.00000 91 -11.3098 2.00000 92 -11.3082 2.00000 93 -11.2981 2.00000 94 -11.2964 2.00000 95 -9.6254 2.00000 96 -9.4505 2.00000 97 -9.4111 2.00000 98 -9.2683 2.00000 99 -9.2525 2.00000 100 -9.0731 2.00000 101 -9.0609 2.00000 102 -8.8344 2.00000 103 -8.1529 2.00000 104 -8.0412 2.00000 105 -7.9702 2.00000 106 -7.9096 2.00000 107 -7.8906 2.00000 108 -7.8577 2.00000 109 -7.8087 2.00000 110 -7.7886 2.00000 111 -7.7482 2.00000 112 -7.6624 2.00000 113 -7.6564 2.00000 114 -7.6421 2.00000 115 -7.6392 2.00000 116 -7.6004 2.00000 117 -7.5714 2.00000 118 -7.5581 2.00000 119 -7.5028 2.00000 120 -7.4808 2.00000 121 -7.4211 2.00000 122 -7.3983 2.00000 123 -7.3579 2.00000 124 -7.2580 2.00000 125 -7.1560 2.00000 126 -7.1439 2.00000 127 -7.1278 2.00000 128 -7.0666 2.00000 129 -6.9841 2.00000 130 -6.9168 2.00000 131 -6.7779 2.00000 132 -6.7748 2.00000 133 -6.7667 2.00000 134 -6.7205 2.00000 135 -6.6831 2.00000 136 -6.6763 2.00000 137 -6.6097 2.00000 138 -6.5759 2.00000 139 -6.5289 2.00000 140 -6.4149 2.00000 141 -6.4102 2.00000 142 -6.3991 2.00000 143 -6.2807 2.00000 144 -6.2645 2.00000 145 -6.1348 2.00000 146 -6.0950 2.00000 147 -5.9125 2.00000 148 -5.9054 2.00000 149 -5.5565 2.00000 150 -5.4568 2.00000 151 -5.4068 2.00000 152 -5.3426 2.00000 153 -5.1340 2.00000 154 -5.1158 2.00000 155 -5.0435 2.00000 156 -5.0369 2.00000 157 -4.9642 2.00000 158 -4.8608 2.00000 159 -4.7957 2.00000 160 -4.7441 2.00000 161 -4.6724 2.00000 162 -4.6252 2.00000 163 -4.6093 2.00000 164 -4.5529 2.00000 165 -4.5230 2.00000 166 -4.5097 2.00000 167 -4.3393 2.00000 168 -4.3071 2.00000 169 -4.0001 2.00000 170 -3.8805 2.00000 171 -3.8546 2.00000 172 -3.8118 2.00000 173 -3.7758 2.00000 174 -3.7701 2.00000 175 -3.6836 2.00000 176 -3.6536 2.00000 177 -3.6377 2.00000 178 -3.5889 2.00000 179 -3.5690 2.00000 180 -3.5573 2.00000 181 -3.4636 2.00000 182 -3.4243 2.00000 183 -3.4110 2.00000 184 -3.3921 2.00000 185 -3.3580 2.00000 186 -3.3396 2.00000 187 -3.3243 2.00000 188 -3.3008 2.00000 189 -3.2763 2.00000 190 -3.2559 2.00000 191 -3.2150 2.00000 192 -3.1772 2.00000 193 -3.1433 2.00000 194 -3.1043 2.00000 195 -3.0724 2.00000 196 -3.0429 2.00000 197 -3.0295 2.00000 198 -2.9820 2.00000 199 -2.9688 2.00000 200 -2.8991 2.00000 201 -2.8774 2.00000 202 -2.8265 2.00000 203 -2.7706 2.00000 204 -2.7659 2.00000 205 -2.7624 2.00000 206 -2.7302 2.00000 207 -2.7272 2.00000 208 -2.6816 2.00000 209 -2.5989 2.00000 210 -2.5507 2.00000 211 -2.4912 2.00000 212 -2.4500 2.00000 213 -2.4032 2.00000 214 -2.3982 2.00000 215 -2.3869 2.00000 216 -2.3571 2.00000 217 -2.3541 2.00000 218 -2.2659 2.00000 219 -2.2583 2.00000 220 -2.2018 2.00000 221 -2.1094 2.00000 222 -2.1067 2.00000 223 -2.1026 2.00000 224 -1.9908 2.00000 225 -1.9887 2.00000 226 -1.9751 2.00000 227 -1.9505 2.00000 228 -1.9301 2.00000 229 -1.7158 2.00000 230 -1.7084 2.00000 231 -1.7010 2.00000 232 -1.6851 2.00000 233 -1.6782 2.00000 234 -1.6310 2.00000 235 -1.5814 2.00000 236 -1.5766 2.00000 237 -1.4707 2.00000 238 -1.4691 2.00000 239 -1.4580 2.00000 240 -1.3938 2.00000 241 -1.3755 2.00000 242 -1.3327 2.00000 243 -1.3273 2.00000 244 -1.3220 2.00000 245 -1.2923 2.00000 246 -1.2883 2.00000 247 -1.2423 2.00000 248 -1.2269 2.00000 249 -1.2201 2.00000 250 -1.1941 2.00000 251 -1.1772 2.00000 252 -1.1495 2.00000 253 -1.1485 2.00000 254 -1.1318 2.00000 255 -1.0983 2.00000 256 -1.0785 2.00000 257 -1.0767 2.00000 258 -1.0710 2.00000 259 -1.0567 2.00000 260 -1.0504 2.00000 261 -1.0386 2.00000 262 -1.0338 2.00000 263 -0.9934 2.00000 264 -0.9787 2.00000 265 -0.9751 2.00000 266 -0.9634 2.00000 267 -0.9582 2.00000 268 -0.9254 2.00000 269 -0.9017 2.00000 270 -0.8889 2.00000 271 -0.8850 2.00000 272 -0.8666 2.00000 273 -0.8399 2.00000 274 -0.8127 2.00000 275 -0.7548 2.00000 276 -0.7419 2.00000 277 -0.7224 2.00000 278 -0.6962 2.00000 279 -0.5367 2.00000 280 -0.5228 2.00000 281 4.9558 0.00000 282 5.1207 0.00000 283 5.2060 0.00000 284 5.7255 0.00000 285 6.3123 0.00000 286 6.3703 0.00000 287 6.5907 0.00000 288 6.6565 0.00000 289 6.7485 0.00000 290 6.8282 0.00000 291 6.8439 0.00000 292 6.8934 0.00000 293 7.0117 0.00000 294 7.1172 0.00000 295 7.1188 0.00000 296 7.1309 0.00000 297 7.1586 0.00000 298 7.2212 0.00000 299 7.2468 0.00000 300 7.2936 0.00000 301 7.3475 0.00000 302 7.4893 0.00000 303 7.5100 0.00000 304 7.5452 0.00000 305 7.5889 0.00000 306 7.6287 0.00000 307 7.6444 0.00000 308 7.6683 0.00000 309 7.6725 0.00000 310 7.6865 0.00000 311 7.7638 0.00000 312 7.7650 0.00000 313 7.7804 0.00000 314 7.8248 0.00000 315 7.8254 0.00000 316 7.8805 0.00000 317 7.9082 0.00000 318 7.9114 0.00000 319 7.9121 0.00000 320 8.0178 0.00000 321 8.0252 0.00000 322 8.0542 0.00000 323 8.1610 0.00000 324 8.1982 0.00000 325 8.2122 0.00000 326 8.2252 0.00000 327 8.2423 0.00000 328 8.2582 0.00000 329 8.3480 0.00000 330 8.3815 0.00000 331 8.4015 0.00000 332 8.4386 0.00000 333 8.4545 0.00000 334 8.4946 0.00000 335 8.5003 0.00000 336 8.5026 0.00000 337 8.5487 0.00000 338 8.5512 0.00000 339 8.6096 0.00000 340 8.6232 0.00000 341 8.6570 0.00000 342 8.6573 0.00000 343 8.6874 0.00000 344 8.7937 0.00000 345 8.7973 0.00000 346 8.7982 0.00000 347 8.8012 0.00000 348 8.8366 0.00000 349 8.8712 0.00000 350 8.9464 0.00000 351 8.9702 0.00000 352 8.9708 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2681 2.00000 2 -28.2681 2.00000 3 -27.9165 2.00000 4 -27.9164 2.00000 5 -27.8263 2.00000 6 -27.8263 2.00000 7 -27.8202 2.00000 8 -27.8202 2.00000 9 -23.5747 2.00000 10 -23.5660 2.00000 11 -23.5100 2.00000 12 -23.5071 2.00000 13 -23.2918 2.00000 14 -23.2861 2.00000 15 -23.2315 2.00000 16 -23.2269 2.00000 17 -20.1235 2.00000 18 -20.0927 2.00000 19 -20.0675 2.00000 20 -20.0185 2.00000 21 -19.9603 2.00000 22 -19.9452 2.00000 23 -19.9311 2.00000 24 -19.9299 2.00000 25 -19.8729 2.00000 26 -19.8663 2.00000 27 -19.8417 2.00000 28 -19.8400 2.00000 29 -19.7454 2.00000 30 -19.7425 2.00000 31 -19.7138 2.00000 32 -19.7110 2.00000 33 -19.6982 2.00000 34 -19.6897 2.00000 35 -19.6873 2.00000 36 -19.6567 2.00000 37 -19.4392 2.00000 38 -19.4182 2.00000 39 -19.3894 2.00000 40 -19.3884 2.00000 41 -19.3432 2.00000 42 -19.3410 2.00000 43 -19.3186 2.00000 44 -19.3142 2.00000 45 -19.2960 2.00000 46 -19.2905 2.00000 47 -19.2543 2.00000 48 -19.2413 2.00000 49 -19.2246 2.00000 50 -19.1844 2.00000 51 -19.1339 2.00000 52 -19.1118 2.00000 53 -19.1051 2.00000 54 -19.0965 2.00000 55 -19.0529 2.00000 56 -19.0514 2.00000 57 -19.0513 2.00000 58 -19.0346 2.00000 59 -18.9972 2.00000 60 -18.9794 2.00000 61 -18.9425 2.00000 62 -18.9199 2.00000 63 -13.5510 2.00000 64 -13.5505 2.00000 65 -13.0085 2.00000 66 -13.0032 2.00000 67 -12.9433 2.00000 68 -12.9422 2.00000 69 -12.8734 2.00000 70 -12.8687 2.00000 71 -11.7684 2.00000 72 -11.7678 2.00000 73 -11.7672 2.00000 74 -11.7668 2.00000 75 -11.7440 2.00000 76 -11.7434 2.00000 77 -11.4501 2.00000 78 -11.4460 2.00000 79 -11.4199 2.00000 80 -11.4156 2.00000 81 -11.4148 2.00000 82 -11.4117 2.00000 83 -11.3974 2.00000 84 -11.3939 2.00000 85 -11.3684 2.00000 86 -11.3653 2.00000 87 -11.3399 2.00000 88 -11.3356 2.00000 89 -11.3124 2.00000 90 -11.3106 2.00000 91 -11.3104 2.00000 92 -11.3086 2.00000 93 -11.2983 2.00000 94 -11.2961 2.00000 95 -9.5817 2.00000 96 -9.3958 2.00000 97 -9.3750 2.00000 98 -9.3132 2.00000 99 -9.2044 2.00000 100 -9.1122 2.00000 101 -9.0950 2.00000 102 -8.9351 2.00000 103 -8.1171 2.00000 104 -8.0948 2.00000 105 -8.0346 2.00000 106 -7.8964 2.00000 107 -7.8847 2.00000 108 -7.8679 2.00000 109 -7.7880 2.00000 110 -7.7644 2.00000 111 -7.7445 2.00000 112 -7.6942 2.00000 113 -7.6662 2.00000 114 -7.6539 2.00000 115 -7.6375 2.00000 116 -7.5989 2.00000 117 -7.5776 2.00000 118 -7.5394 2.00000 119 -7.4863 2.00000 120 -7.4824 2.00000 121 -7.4578 2.00000 122 -7.3447 2.00000 123 -7.3410 2.00000 124 -7.2596 2.00000 125 -7.2322 2.00000 126 -7.1403 2.00000 127 -7.0544 2.00000 128 -7.0396 2.00000 129 -6.8968 2.00000 130 -6.8952 2.00000 131 -6.8503 2.00000 132 -6.8046 2.00000 133 -6.7332 2.00000 134 -6.7296 2.00000 135 -6.7032 2.00000 136 -6.6759 2.00000 137 -6.5607 2.00000 138 -6.5300 2.00000 139 -6.5056 2.00000 140 -6.4629 2.00000 141 -6.4455 2.00000 142 -6.3374 2.00000 143 -6.3335 2.00000 144 -6.3022 2.00000 145 -6.1205 2.00000 146 -6.1097 2.00000 147 -5.9237 2.00000 148 -5.8855 2.00000 149 -5.5437 2.00000 150 -5.4756 2.00000 151 -5.3507 2.00000 152 -5.3282 2.00000 153 -5.1660 2.00000 154 -5.1011 2.00000 155 -5.0554 2.00000 156 -5.0375 2.00000 157 -4.9932 2.00000 158 -4.8462 2.00000 159 -4.7541 2.00000 160 -4.7184 2.00000 161 -4.7092 2.00000 162 -4.6666 2.00000 163 -4.6391 2.00000 164 -4.5457 2.00000 165 -4.4878 2.00000 166 -4.4521 2.00000 167 -4.4171 2.00000 168 -4.3895 2.00000 169 -3.9600 2.00000 170 -3.9424 2.00000 171 -3.8885 2.00000 172 -3.7866 2.00000 173 -3.7598 2.00000 174 -3.7379 2.00000 175 -3.6494 2.00000 176 -3.6408 2.00000 177 -3.5621 2.00000 178 -3.5016 2.00000 179 -3.4951 2.00000 180 -3.4835 2.00000 181 -3.4793 2.00000 182 -3.4068 2.00000 183 -3.3811 2.00000 184 -3.3718 2.00000 185 -3.3486 2.00000 186 -3.3367 2.00000 187 -3.3072 2.00000 188 -3.2893 2.00000 189 -3.2880 2.00000 190 -3.2418 2.00000 191 -3.2341 2.00000 192 -3.2141 2.00000 193 -3.1819 2.00000 194 -3.1278 2.00000 195 -3.1123 2.00000 196 -3.0712 2.00000 197 -3.0487 2.00000 198 -3.0389 2.00000 199 -2.9778 2.00000 200 -2.9550 2.00000 201 -2.9040 2.00000 202 -2.8287 2.00000 203 -2.8207 2.00000 204 -2.8096 2.00000 205 -2.7943 2.00000 206 -2.7860 2.00000 207 -2.7231 2.00000 208 -2.7074 2.00000 209 -2.5760 2.00000 210 -2.5595 2.00000 211 -2.4747 2.00000 212 -2.4328 2.00000 213 -2.4259 2.00000 214 -2.4032 2.00000 215 -2.3740 2.00000 216 -2.3626 2.00000 217 -2.3253 2.00000 218 -2.2014 2.00000 219 -2.1908 2.00000 220 -2.1728 2.00000 221 -2.1268 2.00000 222 -2.1070 2.00000 223 -2.0647 2.00000 224 -1.9864 2.00000 225 -1.9666 2.00000 226 -1.9642 2.00000 227 -1.9633 2.00000 228 -1.9542 2.00000 229 -1.6990 2.00000 230 -1.6874 2.00000 231 -1.6871 2.00000 232 -1.6847 2.00000 233 -1.6721 2.00000 234 -1.6546 2.00000 235 -1.6026 2.00000 236 -1.5922 2.00000 237 -1.4982 2.00000 238 -1.4603 2.00000 239 -1.4524 2.00000 240 -1.3740 2.00000 241 -1.3564 2.00000 242 -1.3408 2.00000 243 -1.3299 2.00000 244 -1.3091 2.00000 245 -1.3058 2.00000 246 -1.2746 2.00000 247 -1.2378 2.00000 248 -1.2319 2.00000 249 -1.2287 2.00000 250 -1.1842 2.00000 251 -1.1681 2.00000 252 -1.1413 2.00000 253 -1.1391 2.00000 254 -1.1183 2.00000 255 -1.1098 2.00000 256 -1.0959 2.00000 257 -1.0851 2.00000 258 -1.0833 2.00000 259 -1.0747 2.00000 260 -1.0446 2.00000 261 -1.0343 2.00000 262 -1.0251 2.00000 263 -1.0109 2.00000 264 -1.0040 2.00000 265 -0.9939 2.00000 266 -0.9885 2.00000 267 -0.9460 2.00000 268 -0.9340 2.00000 269 -0.9299 2.00000 270 -0.8962 2.00000 271 -0.8877 2.00000 272 -0.8467 2.00000 273 -0.8405 2.00000 274 -0.8323 2.00000 275 -0.7700 2.00000 276 -0.7337 2.00000 277 -0.7328 2.00000 278 -0.7220 2.00000 279 -0.5346 2.00000 280 -0.5142 2.00000 281 4.9769 0.00000 282 5.2023 0.00000 283 5.9459 0.00000 284 5.9818 0.00000 285 6.0623 0.00000 286 6.1907 0.00000 287 6.3221 0.00000 288 6.5273 0.00000 289 6.5276 0.00000 290 6.5906 0.00000 291 6.7920 0.00000 292 6.8063 0.00000 293 6.8383 0.00000 294 6.9313 0.00000 295 7.0545 0.00000 296 7.0868 0.00000 297 7.1362 0.00000 298 7.1610 0.00000 299 7.1799 0.00000 300 7.3286 0.00000 301 7.3729 0.00000 302 7.4181 0.00000 303 7.4723 0.00000 304 7.5299 0.00000 305 7.5761 0.00000 306 7.5837 0.00000 307 7.6346 0.00000 308 7.6553 0.00000 309 7.7227 0.00000 310 7.7974 0.00000 311 7.8131 0.00000 312 7.8174 0.00000 313 7.8338 0.00000 314 7.8527 0.00000 315 7.8705 0.00000 316 7.9160 0.00000 317 7.9892 0.00000 318 8.0247 0.00000 319 8.0383 0.00000 320 8.0730 0.00000 321 8.1195 0.00000 322 8.1440 0.00000 323 8.1654 0.00000 324 8.1710 0.00000 325 8.2631 0.00000 326 8.2650 0.00000 327 8.2883 0.00000 328 8.3466 0.00000 329 8.3466 0.00000 330 8.3559 0.00000 331 8.3664 0.00000 332 8.4766 0.00000 333 8.5119 0.00000 334 8.5210 0.00000 335 8.5404 0.00000 336 8.5753 0.00000 337 8.5825 0.00000 338 8.6365 0.00000 339 8.6375 0.00000 340 8.6657 0.00000 341 8.6710 0.00000 342 8.7146 0.00000 343 8.7186 0.00000 344 8.7383 0.00000 345 8.8319 0.00000 346 8.8463 0.00000 347 8.8526 0.00000 348 8.8690 0.00000 349 8.9068 0.00000 350 8.9107 0.00000 351 8.9788 0.00000 352 8.9939 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2681 2.00000 2 -28.2681 2.00000 3 -27.9165 2.00000 4 -27.9165 2.00000 5 -27.8263 2.00000 6 -27.8263 2.00000 7 -27.8202 2.00000 8 -27.8202 2.00000 9 -23.5740 2.00000 10 -23.5667 2.00000 11 -23.5108 2.00000 12 -23.5063 2.00000 13 -23.2922 2.00000 14 -23.2857 2.00000 15 -23.2310 2.00000 16 -23.2274 2.00000 17 -20.1232 2.00000 18 -20.0927 2.00000 19 -20.0679 2.00000 20 -20.0186 2.00000 21 -19.9575 2.00000 22 -19.9440 2.00000 23 -19.9332 2.00000 24 -19.9323 2.00000 25 -19.8697 2.00000 26 -19.8666 2.00000 27 -19.8423 2.00000 28 -19.8421 2.00000 29 -19.7441 2.00000 30 -19.7440 2.00000 31 -19.7169 2.00000 32 -19.7084 2.00000 33 -19.6941 2.00000 34 -19.6917 2.00000 35 -19.6889 2.00000 36 -19.6561 2.00000 37 -19.4375 2.00000 38 -19.4183 2.00000 39 -19.3921 2.00000 40 -19.3883 2.00000 41 -19.3472 2.00000 42 -19.3368 2.00000 43 -19.3168 2.00000 44 -19.3165 2.00000 45 -19.2954 2.00000 46 -19.2898 2.00000 47 -19.2602 2.00000 48 -19.2370 2.00000 49 -19.2176 2.00000 50 -19.1898 2.00000 51 -19.1344 2.00000 52 -19.1114 2.00000 53 -19.1055 2.00000 54 -19.0960 2.00000 55 -19.0536 2.00000 56 -19.0521 2.00000 57 -19.0504 2.00000 58 -19.0340 2.00000 59 -18.9974 2.00000 60 -18.9792 2.00000 61 -18.9424 2.00000 62 -18.9202 2.00000 63 -13.5508 2.00000 64 -13.5506 2.00000 65 -13.0061 2.00000 66 -13.0058 2.00000 67 -12.9429 2.00000 68 -12.9426 2.00000 69 -12.8710 2.00000 70 -12.8708 2.00000 71 -11.7681 2.00000 72 -11.7680 2.00000 73 -11.7671 2.00000 74 -11.7671 2.00000 75 -11.7438 2.00000 76 -11.7436 2.00000 77 -11.4483 2.00000 78 -11.4483 2.00000 79 -11.4197 2.00000 80 -11.4195 2.00000 81 -11.4105 2.00000 82 -11.4104 2.00000 83 -11.3969 2.00000 84 -11.3966 2.00000 85 -11.3667 2.00000 86 -11.3667 2.00000 87 -11.3377 2.00000 88 -11.3376 2.00000 89 -11.3115 2.00000 90 -11.3112 2.00000 91 -11.3099 2.00000 92 -11.3097 2.00000 93 -11.2972 2.00000 94 -11.2971 2.00000 95 -9.5816 2.00000 96 -9.3953 2.00000 97 -9.3742 2.00000 98 -9.3063 2.00000 99 -9.2061 2.00000 100 -9.1207 2.00000 101 -9.0975 2.00000 102 -8.9302 2.00000 103 -8.1172 2.00000 104 -8.0930 2.00000 105 -8.0366 2.00000 106 -7.9018 2.00000 107 -7.8906 2.00000 108 -7.8427 2.00000 109 -7.7907 2.00000 110 -7.7631 2.00000 111 -7.7462 2.00000 112 -7.7432 2.00000 113 -7.6773 2.00000 114 -7.6257 2.00000 115 -7.6109 2.00000 116 -7.5841 2.00000 117 -7.5679 2.00000 118 -7.5644 2.00000 119 -7.4916 2.00000 120 -7.4744 2.00000 121 -7.4471 2.00000 122 -7.3526 2.00000 123 -7.3458 2.00000 124 -7.2600 2.00000 125 -7.2429 2.00000 126 -7.1324 2.00000 127 -7.0562 2.00000 128 -7.0370 2.00000 129 -6.9123 2.00000 130 -6.8801 2.00000 131 -6.8484 2.00000 132 -6.8158 2.00000 133 -6.7388 2.00000 134 -6.7108 2.00000 135 -6.7070 2.00000 136 -6.7008 2.00000 137 -6.5473 2.00000 138 -6.5110 2.00000 139 -6.4927 2.00000 140 -6.4846 2.00000 141 -6.4416 2.00000 142 -6.3376 2.00000 143 -6.3228 2.00000 144 -6.3197 2.00000 145 -6.1211 2.00000 146 -6.1077 2.00000 147 -5.9142 2.00000 148 -5.8959 2.00000 149 -5.5204 2.00000 150 -5.4857 2.00000 151 -5.3528 2.00000 152 -5.3483 2.00000 153 -5.1318 2.00000 154 -5.1263 2.00000 155 -5.0758 2.00000 156 -5.0383 2.00000 157 -4.9228 2.00000 158 -4.9083 2.00000 159 -4.7265 2.00000 160 -4.7142 2.00000 161 -4.7049 2.00000 162 -4.6817 2.00000 163 -4.6031 2.00000 164 -4.5954 2.00000 165 -4.4871 2.00000 166 -4.4572 2.00000 167 -4.4225 2.00000 168 -4.3851 2.00000 169 -3.9638 2.00000 170 -3.9506 2.00000 171 -3.8763 2.00000 172 -3.7669 2.00000 173 -3.7622 2.00000 174 -3.7462 2.00000 175 -3.6568 2.00000 176 -3.6312 2.00000 177 -3.5513 2.00000 178 -3.5092 2.00000 179 -3.5012 2.00000 180 -3.4931 2.00000 181 -3.4875 2.00000 182 -3.3930 2.00000 183 -3.3814 2.00000 184 -3.3801 2.00000 185 -3.3545 2.00000 186 -3.3221 2.00000 187 -3.3200 2.00000 188 -3.2901 2.00000 189 -3.2658 2.00000 190 -3.2425 2.00000 191 -3.2296 2.00000 192 -3.2077 2.00000 193 -3.1928 2.00000 194 -3.1037 2.00000 195 -3.1020 2.00000 196 -3.0926 2.00000 197 -3.0364 2.00000 198 -3.0257 2.00000 199 -2.9625 2.00000 200 -2.9583 2.00000 201 -2.9001 2.00000 202 -2.8926 2.00000 203 -2.8282 2.00000 204 -2.8094 2.00000 205 -2.7905 2.00000 206 -2.7662 2.00000 207 -2.7287 2.00000 208 -2.7177 2.00000 209 -2.5691 2.00000 210 -2.5408 2.00000 211 -2.4692 2.00000 212 -2.4429 2.00000 213 -2.4146 2.00000 214 -2.4058 2.00000 215 -2.3805 2.00000 216 -2.3527 2.00000 217 -2.3311 2.00000 218 -2.2252 2.00000 219 -2.2016 2.00000 220 -2.1494 2.00000 221 -2.1188 2.00000 222 -2.1099 2.00000 223 -2.0712 2.00000 224 -1.9831 2.00000 225 -1.9810 2.00000 226 -1.9756 2.00000 227 -1.9684 2.00000 228 -1.9457 2.00000 229 -1.7057 2.00000 230 -1.6859 2.00000 231 -1.6791 2.00000 232 -1.6761 2.00000 233 -1.6716 2.00000 234 -1.6503 2.00000 235 -1.6091 2.00000 236 -1.5773 2.00000 237 -1.5079 2.00000 238 -1.4586 2.00000 239 -1.4542 2.00000 240 -1.3754 2.00000 241 -1.3582 2.00000 242 -1.3393 2.00000 243 -1.3267 2.00000 244 -1.3116 2.00000 245 -1.3005 2.00000 246 -1.2761 2.00000 247 -1.2680 2.00000 248 -1.2287 2.00000 249 -1.2042 2.00000 250 -1.1794 2.00000 251 -1.1741 2.00000 252 -1.1615 2.00000 253 -1.1474 2.00000 254 -1.1374 2.00000 255 -1.1274 2.00000 256 -1.0891 2.00000 257 -1.0810 2.00000 258 -1.0555 2.00000 259 -1.0461 2.00000 260 -1.0405 2.00000 261 -1.0165 2.00000 262 -1.0045 2.00000 263 -0.9976 2.00000 264 -0.9960 2.00000 265 -0.9935 2.00000 266 -0.9814 2.00000 267 -0.9787 2.00000 268 -0.9582 2.00000 269 -0.9167 2.00000 270 -0.9048 2.00000 271 -0.8804 2.00000 272 -0.8757 2.00000 273 -0.8349 2.00000 274 -0.8346 2.00000 275 -0.7985 2.00000 276 -0.7408 2.00000 277 -0.7270 2.00000 278 -0.6849 2.00000 279 -0.5363 2.00000 280 -0.5276 2.00000 281 5.1499 0.00000 282 5.4596 0.00000 283 5.5166 0.00000 284 5.5995 0.00000 285 6.1208 0.00000 286 6.1818 0.00000 287 6.3622 0.00000 288 6.5024 0.00000 289 6.5225 0.00000 290 6.6462 0.00000 291 6.8310 0.00000 292 6.8461 0.00000 293 6.9551 0.00000 294 7.0839 0.00000 295 7.0993 0.00000 296 7.1168 0.00000 297 7.1561 0.00000 298 7.2436 0.00000 299 7.2725 0.00000 300 7.2863 0.00000 301 7.3834 0.00000 302 7.4069 0.00000 303 7.4203 0.00000 304 7.5645 0.00000 305 7.5646 0.00000 306 7.5962 0.00000 307 7.6501 0.00000 308 7.6618 0.00000 309 7.6753 0.00000 310 7.7121 0.00000 311 7.7745 0.00000 312 7.8197 0.00000 313 7.8227 0.00000 314 7.8566 0.00000 315 7.8994 0.00000 316 7.9374 0.00000 317 7.9510 0.00000 318 7.9631 0.00000 319 8.0254 0.00000 320 8.0506 0.00000 321 8.0893 0.00000 322 8.1508 0.00000 323 8.1895 0.00000 324 8.1948 0.00000 325 8.2199 0.00000 326 8.2414 0.00000 327 8.2745 0.00000 328 8.2865 0.00000 329 8.3418 0.00000 330 8.3655 0.00000 331 8.3920 0.00000 332 8.3954 0.00000 333 8.4102 0.00000 334 8.4927 0.00000 335 8.5215 0.00000 336 8.5595 0.00000 337 8.5822 0.00000 338 8.5999 0.00000 339 8.6134 0.00000 340 8.6785 0.00000 341 8.7061 0.00000 342 8.7405 0.00000 343 8.7838 0.00000 344 8.8252 0.00000 345 8.8349 0.00000 346 8.8634 0.00000 347 8.8857 0.00000 348 8.9093 0.00000 349 8.9205 0.00000 350 8.9585 0.00000 351 8.9842 0.00000 352 9.0160 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2681 2.00000 2 -28.2681 2.00000 3 -27.9165 2.00000 4 -27.9165 2.00000 5 -27.8263 2.00000 6 -27.8263 2.00000 7 -27.8202 2.00000 8 -27.8202 2.00000 9 -23.5733 2.00000 10 -23.5675 2.00000 11 -23.5116 2.00000 12 -23.5055 2.00000 13 -23.2926 2.00000 14 -23.2852 2.00000 15 -23.2306 2.00000 16 -23.2278 2.00000 17 -20.1234 2.00000 18 -20.0929 2.00000 19 -20.0676 2.00000 20 -20.0175 2.00000 21 -19.9548 2.00000 22 -19.9450 2.00000 23 -19.9380 2.00000 24 -19.9314 2.00000 25 -19.8669 2.00000 26 -19.8662 2.00000 27 -19.8437 2.00000 28 -19.8427 2.00000 29 -19.7457 2.00000 30 -19.7427 2.00000 31 -19.7188 2.00000 32 -19.7053 2.00000 33 -19.6938 2.00000 34 -19.6923 2.00000 35 -19.6902 2.00000 36 -19.6554 2.00000 37 -19.4357 2.00000 38 -19.4184 2.00000 39 -19.3942 2.00000 40 -19.3882 2.00000 41 -19.3519 2.00000 42 -19.3326 2.00000 43 -19.3187 2.00000 44 -19.3146 2.00000 45 -19.2950 2.00000 46 -19.2893 2.00000 47 -19.2659 2.00000 48 -19.2298 2.00000 49 -19.2150 2.00000 50 -19.1931 2.00000 51 -19.1351 2.00000 52 -19.1117 2.00000 53 -19.1059 2.00000 54 -19.0960 2.00000 55 -19.0539 2.00000 56 -19.0532 2.00000 57 -19.0491 2.00000 58 -19.0333 2.00000 59 -18.9976 2.00000 60 -18.9789 2.00000 61 -18.9423 2.00000 62 -18.9204 2.00000 63 -13.5512 2.00000 64 -13.5503 2.00000 65 -13.0082 2.00000 66 -13.0036 2.00000 67 -12.9437 2.00000 68 -12.9416 2.00000 69 -12.8734 2.00000 70 -12.8685 2.00000 71 -11.7689 2.00000 72 -11.7677 2.00000 73 -11.7675 2.00000 74 -11.7662 2.00000 75 -11.7439 2.00000 76 -11.7436 2.00000 77 -11.4500 2.00000 78 -11.4461 2.00000 79 -11.4196 2.00000 80 -11.4162 2.00000 81 -11.4153 2.00000 82 -11.4112 2.00000 83 -11.3982 2.00000 84 -11.3934 2.00000 85 -11.3681 2.00000 86 -11.3661 2.00000 87 -11.3402 2.00000 88 -11.3352 2.00000 89 -11.3126 2.00000 90 -11.3112 2.00000 91 -11.3100 2.00000 92 -11.3083 2.00000 93 -11.2984 2.00000 94 -11.2959 2.00000 95 -9.5812 2.00000 96 -9.3947 2.00000 97 -9.3734 2.00000 98 -9.2985 2.00000 99 -9.2102 2.00000 100 -9.1240 2.00000 101 -9.1042 2.00000 102 -8.9254 2.00000 103 -8.1184 2.00000 104 -8.0918 2.00000 105 -8.0380 2.00000 106 -7.9107 2.00000 107 -7.8761 2.00000 108 -7.8443 2.00000 109 -7.7978 2.00000 110 -7.7907 2.00000 111 -7.7394 2.00000 112 -7.6916 2.00000 113 -7.6828 2.00000 114 -7.6520 2.00000 115 -7.6246 2.00000 116 -7.5875 2.00000 117 -7.5658 2.00000 118 -7.5231 2.00000 119 -7.4943 2.00000 120 -7.4768 2.00000 121 -7.4474 2.00000 122 -7.3748 2.00000 123 -7.3406 2.00000 124 -7.2773 2.00000 125 -7.2289 2.00000 126 -7.1240 2.00000 127 -7.0553 2.00000 128 -7.0238 2.00000 129 -6.9129 2.00000 130 -6.9057 2.00000 131 -6.8427 2.00000 132 -6.7815 2.00000 133 -6.7739 2.00000 134 -6.7631 2.00000 135 -6.6951 2.00000 136 -6.6702 2.00000 137 -6.5259 2.00000 138 -6.5083 2.00000 139 -6.4923 2.00000 140 -6.4910 2.00000 141 -6.4410 2.00000 142 -6.3450 2.00000 143 -6.3364 2.00000 144 -6.3022 2.00000 145 -6.1342 2.00000 146 -6.0912 2.00000 147 -5.9080 2.00000 148 -5.9075 2.00000 149 -5.5377 2.00000 150 -5.4285 2.00000 151 -5.3885 2.00000 152 -5.3454 2.00000 153 -5.1489 2.00000 154 -5.1156 2.00000 155 -5.0807 2.00000 156 -5.0301 2.00000 157 -4.9825 2.00000 158 -4.8416 2.00000 159 -4.7240 2.00000 160 -4.7089 2.00000 161 -4.7041 2.00000 162 -4.6905 2.00000 163 -4.6410 2.00000 164 -4.5758 2.00000 165 -4.4805 2.00000 166 -4.4644 2.00000 167 -4.4215 2.00000 168 -4.3893 2.00000 169 -3.9639 2.00000 170 -3.9430 2.00000 171 -3.8921 2.00000 172 -3.7819 2.00000 173 -3.7605 2.00000 174 -3.7184 2.00000 175 -3.6445 2.00000 176 -3.6172 2.00000 177 -3.5365 2.00000 178 -3.5313 2.00000 179 -3.5171 2.00000 180 -3.5018 2.00000 181 -3.4643 2.00000 182 -3.4239 2.00000 183 -3.3954 2.00000 184 -3.3620 2.00000 185 -3.3223 2.00000 186 -3.3179 2.00000 187 -3.3146 2.00000 188 -3.2831 2.00000 189 -3.2671 2.00000 190 -3.2437 2.00000 191 -3.2400 2.00000 192 -3.2037 2.00000 193 -3.1947 2.00000 194 -3.1248 2.00000 195 -3.1195 2.00000 196 -3.1025 2.00000 197 -3.0343 2.00000 198 -3.0026 2.00000 199 -2.9761 2.00000 200 -2.9439 2.00000 201 -2.8894 2.00000 202 -2.8847 2.00000 203 -2.8398 2.00000 204 -2.8157 2.00000 205 -2.7904 2.00000 206 -2.7454 2.00000 207 -2.7253 2.00000 208 -2.7121 2.00000 209 -2.6049 2.00000 210 -2.5228 2.00000 211 -2.4637 2.00000 212 -2.4496 2.00000 213 -2.4206 2.00000 214 -2.3893 2.00000 215 -2.3800 2.00000 216 -2.3596 2.00000 217 -2.3329 2.00000 218 -2.2095 2.00000 219 -2.1971 2.00000 220 -2.1610 2.00000 221 -2.1273 2.00000 222 -2.1206 2.00000 223 -2.0737 2.00000 224 -2.0063 2.00000 225 -1.9746 2.00000 226 -1.9660 2.00000 227 -1.9610 2.00000 228 -1.9603 2.00000 229 -1.7014 2.00000 230 -1.6913 2.00000 231 -1.6769 2.00000 232 -1.6721 2.00000 233 -1.6605 2.00000 234 -1.6520 2.00000 235 -1.6006 2.00000 236 -1.5764 2.00000 237 -1.4961 2.00000 238 -1.4631 2.00000 239 -1.4514 2.00000 240 -1.4067 2.00000 241 -1.3595 2.00000 242 -1.3427 2.00000 243 -1.3381 2.00000 244 -1.3317 2.00000 245 -1.3083 2.00000 246 -1.2956 2.00000 247 -1.2396 2.00000 248 -1.2338 2.00000 249 -1.1850 2.00000 250 -1.1770 2.00000 251 -1.1693 2.00000 252 -1.1600 2.00000 253 -1.1313 2.00000 254 -1.1082 2.00000 255 -1.0974 2.00000 256 -1.0843 2.00000 257 -1.0779 2.00000 258 -1.0762 2.00000 259 -1.0697 2.00000 260 -1.0514 2.00000 261 -1.0282 2.00000 262 -1.0245 2.00000 263 -1.0066 2.00000 264 -0.9941 2.00000 265 -0.9888 2.00000 266 -0.9715 2.00000 267 -0.9541 2.00000 268 -0.9396 2.00000 269 -0.9190 2.00000 270 -0.9063 2.00000 271 -0.8866 2.00000 272 -0.8784 2.00000 273 -0.8356 2.00000 274 -0.8333 2.00000 275 -0.8142 2.00000 276 -0.7502 2.00000 277 -0.7203 2.00000 278 -0.6903 2.00000 279 -0.5274 2.00000 280 -0.5269 2.00000 281 5.2392 0.00000 282 5.4679 0.00000 283 5.6792 0.00000 284 5.7152 0.00000 285 5.7919 0.00000 286 5.9276 0.00000 287 6.1089 0.00000 288 6.4266 0.00000 289 6.7369 0.00000 290 6.7595 0.00000 291 6.8868 0.00000 292 6.9980 0.00000 293 7.0189 0.00000 294 7.0876 0.00000 295 7.1016 0.00000 296 7.1412 0.00000 297 7.1747 0.00000 298 7.2098 0.00000 299 7.2530 0.00000 300 7.3400 0.00000 301 7.3876 0.00000 302 7.4845 0.00000 303 7.5249 0.00000 304 7.5282 0.00000 305 7.5477 0.00000 306 7.6203 0.00000 307 7.6522 0.00000 308 7.6716 0.00000 309 7.6787 0.00000 310 7.7614 0.00000 311 7.7785 0.00000 312 7.7934 0.00000 313 7.7998 0.00000 314 7.8629 0.00000 315 7.8864 0.00000 316 7.9183 0.00000 317 7.9501 0.00000 318 7.9750 0.00000 319 8.0086 0.00000 320 8.0296 0.00000 321 8.0525 0.00000 322 8.0915 0.00000 323 8.1197 0.00000 324 8.1713 0.00000 325 8.1844 0.00000 326 8.2074 0.00000 327 8.2270 0.00000 328 8.2894 0.00000 329 8.3393 0.00000 330 8.3721 0.00000 331 8.3848 0.00000 332 8.4228 0.00000 333 8.4673 0.00000 334 8.5097 0.00000 335 8.5206 0.00000 336 8.5522 0.00000 337 8.5977 0.00000 338 8.6018 0.00000 339 8.6235 0.00000 340 8.6273 0.00000 341 8.6839 0.00000 342 8.6998 0.00000 343 8.7151 0.00000 344 8.8077 0.00000 345 8.8081 0.00000 346 8.9036 0.00000 347 8.9227 0.00000 348 8.9427 0.00000 349 8.9762 0.00000 350 8.9854 0.00000 351 9.0208 0.00000 352 9.0273 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.086 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.086 -2.118 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.553 -0.000 -0.000 -0.000 -0.001 -0.000 -16.803 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.802 -0.000 0.000 -16.553 -0.000 -0.000 -16.553 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.553 -0.000 0.000 -16.301 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.021 0.000 0.012 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.205 0.000 0.066 0.005 0.000 -0.058 0.006 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.181 0.000 0.000 -1.181 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.011 0.066 0.000 3.041 -0.043 0.000 -1.069 0.043 0.000 0.000 0.028 -0.013 -0.004 -0.021 0.005 0.000 -0.043 3.222 0.000 0.043 -1.228 0.000 0.000 -0.015 -0.010 -0.011 0.000 0.000 -1.181 0.000 0.000 1.193 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.012 -0.058 0.000 -1.069 0.043 0.000 1.107 -0.044 0.000 0.000 -0.023 0.014 0.004 0.021 0.006 0.000 0.043 -1.228 0.000 -0.044 1.246 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.015 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.004 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2905539 Edisp (eV): -12.28943 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1125.98711 1125.98711 1125.98711 Ewald -5136.02610 -8211.36851 -7125.61378 0.00001 -0.00013 392.72175 Hartree 6064.97286 3993.17745 4419.84350 0.00001 0.00000 274.46097 E(xc) -2508.44645 -2513.25814 -2509.43099 0.00003 0.00000 1.13066 Local -9182.13112 -4257.56026 -5547.92787 0.00024 0.00002 -649.63996 n-local -683.51752 -692.98624 -683.01886 0.00279 -0.00308 -2.32114 augment 156.80577 170.72850 155.49360 -0.00060 0.00005 -0.42890 Kinetic 10176.37913 10399.94471 10178.14211 0.06525 -0.00062 -16.66186 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99667 -15.00085 -13.69654 0.00000 -0.00000 0.45297 ------------------------------------------------------------------------------------- Total 0.02701 -0.33624 -0.22173 0.00000 0.00000 -0.28550 in kB 0.02822 -0.35129 -0.23166 0.00000 0.00000 -0.29828 external pressure = -0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1533.53 direct lattice vectors reciprocal lattice vectors 19.923261146 0.000000000 -0.233583573 0.050249829 -0.062280299 0.004882453 9.961630573 8.028220894 -0.116791786 0.000000000 0.124560599 0.000000000 -0.932632325 0.000000000 9.598580287 0.001222841 0.000000000 0.104300889 length of vectors 19.924630385 12.794532219 9.643782795 0.080173059 0.124560599 0.104308058 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.881E-06 0.550E+02 0.125E+03 -.102E-04 -.554E+02 0.466E+00 0.000E+00 0.335E+00 0.468E-03 -.295E-08 -.270E-03 0.125E+03 -.881E-06 -.550E+02 -.125E+03 0.102E-04 0.554E+02 -.466E+00 0.000E+00 -.335E+00 -.468E-03 0.294E-08 0.270E-03 -.141E+03 -.361E-05 0.629E+02 0.141E+03 0.194E-04 -.632E+02 0.557E+00 0.847E-21 0.200E+00 -.481E-03 -.129E-08 -.247E-02 0.141E+03 0.361E-05 -.629E+02 -.141E+03 -.194E-04 0.632E+02 -.557E+00 -.847E-21 -.200E+00 0.481E-03 0.128E-08 0.247E-02 -.340E+02 -.736E+02 -.646E+02 0.334E+02 0.731E+02 0.650E+02 0.527E+00 0.522E+00 -.373E+00 0.267E-03 0.369E-03 0.665E-03 0.340E+02 -.736E+02 0.646E+02 -.334E+02 0.731E+02 -.650E+02 -.527E+00 0.522E+00 0.373E+00 -.267E-03 0.369E-03 -.665E-03 0.340E+02 0.736E+02 0.646E+02 -.334E+02 -.731E+02 -.650E+02 -.527E+00 -.522E+00 0.373E+00 -.267E-03 -.369E-03 -.665E-03 -.340E+02 0.736E+02 -.646E+02 0.334E+02 -.731E+02 0.650E+02 0.527E+00 -.522E+00 -.373E+00 0.267E-03 -.369E-03 0.665E-03 -.817E-12 0.387E-14 -.225E-11 0.389E-12 -.715E-14 0.300E-12 0.194E-25 0.000E+00 0.000E+00 0.389E-12 -.207E-12 0.568E-12 0.427E-14 0.290E-13 0.235E-13 0.139E-13 -.139E-13 -.502E-13 -.162E-25 0.000E+00 0.000E+00 0.149E-12 -.658E-12 -.682E-12 -.138E-13 -.296E-14 -.294E-13 -.422E-13 0.978E-13 0.109E-12 0.129E-25 0.000E+00 0.000E+00 -.291E-12 0.527E-12 0.164E-11 0.977E-12 0.316E-11 0.228E-11 -.547E-13 -.941E-13 0.111E-12 0.297E-24 0.000E+00 -.103E-24 0.117E-12 0.418E-13 0.721E-12 -.864E+00 0.235E+00 0.118E+01 0.866E+00 -.696E-01 -.150E+01 -.190E-01 -.130E+00 0.309E+00 0.144E-03 0.492E-03 -.438E-03 0.864E+00 0.235E+00 -.118E+01 -.866E+00 -.696E-01 0.150E+01 0.190E-01 -.130E+00 -.309E+00 -.144E-03 0.492E-03 0.438E-03 0.864E+00 -.235E+00 -.118E+01 -.866E+00 0.696E-01 0.150E+01 0.190E-01 0.130E+00 -.309E+00 -.144E-03 -.492E-03 0.438E-03 -.864E+00 -.235E+00 0.118E+01 0.866E+00 0.696E-01 -.150E+01 -.190E-01 0.130E+00 0.309E+00 0.144E-03 -.492E-03 -.438E-03 -.532E+02 0.482E+01 -.559E+01 0.523E+02 -.680E+01 0.619E+01 0.945E+00 0.197E+01 -.587E+00 -.153E-03 0.114E-02 -.330E-03 0.532E+02 0.482E+01 0.559E+01 -.523E+02 -.680E+01 -.619E+01 -.945E+00 0.197E+01 0.587E+00 0.153E-03 0.114E-02 0.330E-03 0.532E+02 -.482E+01 0.559E+01 -.523E+02 0.680E+01 -.619E+01 -.945E+00 -.197E+01 0.587E+00 0.153E-03 -.114E-02 0.330E-03 -.532E+02 -.482E+01 -.559E+01 0.523E+02 0.680E+01 0.619E+01 0.945E+00 -.197E+01 -.587E+00 -.153E-03 -.114E-02 -.330E-03 0.526E+02 -.583E+01 0.108E+02 -.552E+02 0.744E+01 -.109E+02 0.257E+01 -.158E+01 -.105E-01 -.116E-02 -.985E-03 0.543E-03 -.526E+02 -.583E+01 -.108E+02 0.552E+02 0.744E+01 0.109E+02 -.257E+01 -.158E+01 0.105E-01 0.116E-02 -.985E-03 -.543E-03 -.526E+02 0.583E+01 -.108E+02 0.552E+02 -.744E+01 0.109E+02 -.257E+01 0.158E+01 0.105E-01 0.116E-02 0.985E-03 -.543E-03 0.526E+02 0.583E+01 0.108E+02 -.552E+02 -.744E+01 -.109E+02 0.257E+01 0.158E+01 -.105E-01 -.116E-02 0.985E-03 0.543E-03 0.100E+02 -.105E-05 -.553E+02 -.104E+02 0.106E-04 0.556E+02 0.355E+00 0.271E-19 -.233E+00 0.153E-02 0.207E-07 -.359E-02 -.100E+02 0.105E-05 0.553E+02 0.104E+02 -.106E-04 -.556E+02 -.355E+00 -.271E-19 0.233E+00 -.153E-02 -.207E-07 0.359E-02 0.374E+02 -.666E-06 0.732E+02 -.380E+02 0.759E-05 -.736E+02 0.573E+00 0.000E+00 0.436E+00 -.155E-02 -.244E-07 -.401E-02 -.374E+02 0.666E-06 -.732E+02 0.380E+02 -.759E-05 0.736E+02 -.573E+00 0.000E+00 -.436E+00 0.155E-02 0.244E-07 0.401E-02 0.211E+02 -.822E+02 0.311E+02 -.214E+02 0.824E+02 -.315E+02 0.257E+00 -.152E+00 0.411E+00 0.119E-02 0.507E-03 0.754E-03 -.211E+02 -.822E+02 -.311E+02 0.214E+02 0.824E+02 0.315E+02 -.257E+00 -.152E+00 -.411E+00 -.119E-02 0.507E-03 -.754E-03 -.211E+02 0.822E+02 -.311E+02 0.214E+02 -.824E+02 0.315E+02 -.257E+00 0.152E+00 -.411E+00 -.119E-02 -.507E-03 -.754E-03 0.211E+02 0.822E+02 0.311E+02 -.214E+02 -.824E+02 -.315E+02 0.257E+00 0.152E+00 0.411E+00 0.119E-02 -.507E-03 0.754E-03 0.230E+02 -.230E+03 0.101E+03 -.330E+02 0.265E+03 -.121E+03 0.996E+01 -.354E+02 0.203E+02 0.318E-04 0.286E-03 -.567E-03 -.230E+02 -.230E+03 -.101E+03 0.330E+02 0.265E+03 0.121E+03 -.996E+01 -.354E+02 -.203E+02 -.318E-04 0.286E-03 0.567E-03 -.230E+02 0.230E+03 -.101E+03 0.330E+02 -.265E+03 0.121E+03 -.996E+01 0.354E+02 -.203E+02 -.318E-04 -.286E-03 0.567E-03 0.230E+02 0.230E+03 0.101E+03 -.330E+02 -.265E+03 -.121E+03 0.996E+01 0.354E+02 0.203E+02 0.318E-04 -.286E-03 -.567E-03 0.111E+02 0.236E+03 0.112E+03 -.196E+02 -.272E+03 -.135E+03 0.856E+01 0.360E+02 0.222E+02 0.199E-02 0.225E-02 -.357E-02 -.111E+02 0.236E+03 -.112E+03 0.196E+02 -.272E+03 0.135E+03 -.856E+01 0.360E+02 -.222E+02 -.199E-02 0.225E-02 0.357E-02 -.111E+02 -.236E+03 -.112E+03 0.196E+02 0.272E+03 0.135E+03 -.856E+01 -.360E+02 -.222E+02 -.199E-02 -.225E-02 0.357E-02 0.111E+02 -.236E+03 0.112E+03 -.196E+02 0.272E+03 -.135E+03 0.856E+01 -.360E+02 0.222E+02 0.199E-02 -.225E-02 -.357E-02 0.364E+02 0.161E+02 -.235E+03 -.507E+02 -.182E+02 0.276E+03 0.143E+02 0.215E+01 -.410E+02 -.510E-03 0.155E-02 -.146E-03 -.364E+02 0.161E+02 0.235E+03 0.507E+02 -.182E+02 -.276E+03 -.143E+02 0.215E+01 0.410E+02 0.510E-03 0.155E-02 0.146E-03 -.364E+02 -.161E+02 0.235E+03 0.507E+02 0.182E+02 -.276E+03 -.143E+02 -.215E+01 0.410E+02 0.510E-03 -.155E-02 0.146E-03 0.364E+02 -.161E+02 -.235E+03 -.507E+02 0.182E+02 0.276E+03 0.143E+02 -.215E+01 -.410E+02 -.510E-03 -.155E-02 -.146E-03 -.121E+02 -.203E+03 0.981E+02 0.371E+01 0.237E+03 -.114E+03 0.850E+01 -.340E+02 0.161E+02 0.517E-03 0.142E-03 -.185E-02 0.121E+02 -.203E+03 -.981E+02 -.371E+01 0.237E+03 0.114E+03 -.850E+01 -.340E+02 -.161E+02 -.517E-03 0.142E-03 0.185E-02 0.121E+02 0.203E+03 -.981E+02 -.371E+01 -.237E+03 0.114E+03 -.850E+01 0.340E+02 -.161E+02 -.517E-03 -.142E-03 0.185E-02 -.121E+02 0.203E+03 0.981E+02 0.371E+01 -.237E+03 -.114E+03 0.850E+01 0.340E+02 0.161E+02 0.517E-03 -.142E-03 -.185E-02 0.598E+01 0.194E+03 0.103E+03 -.163E+02 -.226E+03 -.119E+03 0.104E+02 0.322E+02 0.159E+02 -.148E-02 0.528E-03 -.102E-02 -.598E+01 0.194E+03 -.103E+03 0.163E+02 -.226E+03 0.119E+03 -.104E+02 0.322E+02 -.159E+02 0.148E-02 0.528E-03 0.102E-02 -.598E+01 -.194E+03 -.103E+03 0.163E+02 0.226E+03 0.119E+03 -.104E+02 -.322E+02 -.159E+02 0.148E-02 -.528E-03 0.102E-02 0.598E+01 -.194E+03 0.103E+03 -.163E+02 0.226E+03 -.119E+03 0.104E+02 -.322E+02 0.159E+02 -.148E-02 -.528E-03 -.102E-02 0.246E+02 -.159E+02 -.225E+03 -.371E+02 0.176E+02 0.264E+03 0.125E+02 -.172E+01 -.388E+02 0.813E-03 0.162E-02 -.335E-02 -.246E+02 -.159E+02 0.225E+03 0.371E+02 0.176E+02 -.264E+03 -.125E+02 -.172E+01 0.388E+02 -.813E-03 0.162E-02 0.335E-02 -.246E+02 0.159E+02 0.225E+03 0.371E+02 -.176E+02 -.264E+03 -.125E+02 0.172E+01 0.388E+02 -.813E-03 -.162E-02 0.335E-02 0.246E+02 0.159E+02 -.225E+03 -.371E+02 -.176E+02 0.264E+03 0.125E+02 0.172E+01 -.388E+02 0.813E-03 -.162E-02 -.335E-02 -.246E+03 -.470E+02 -.128E+02 0.287E+03 0.533E+02 0.169E+02 -.403E+02 -.629E+01 -.411E+01 0.460E-03 0.675E-03 -.727E-04 0.246E+03 -.470E+02 0.128E+02 -.287E+03 0.533E+02 -.169E+02 0.403E+02 -.629E+01 0.411E+01 -.460E-03 0.675E-03 0.727E-04 0.246E+03 0.470E+02 0.128E+02 -.287E+03 -.533E+02 -.169E+02 0.403E+02 0.629E+01 0.411E+01 -.460E-03 -.675E-03 0.727E-04 -.246E+03 0.470E+02 -.128E+02 0.287E+03 -.533E+02 0.169E+02 -.403E+02 0.629E+01 -.411E+01 0.460E-03 -.675E-03 -.727E-04 -.280E+03 0.168E+02 -.188E+01 0.327E+03 -.185E+02 0.309E+01 -.470E+02 0.177E+01 -.128E+01 0.569E-03 -.780E-03 -.134E-02 0.280E+03 0.168E+02 0.188E+01 -.327E+03 -.185E+02 -.309E+01 0.470E+02 0.177E+01 0.128E+01 -.569E-03 -.780E-03 0.134E-02 0.280E+03 -.168E+02 0.188E+01 -.327E+03 0.185E+02 -.309E+01 0.470E+02 -.177E+01 0.128E+01 -.569E-03 0.780E-03 0.134E-02 -.280E+03 -.168E+02 -.188E+01 0.327E+03 0.185E+02 0.309E+01 -.470E+02 -.177E+01 -.128E+01 0.569E-03 0.780E-03 -.134E-02 -.128E+02 -.405E-05 -.124E+03 -.146E+01 0.212E-05 0.919E+02 0.142E+02 -.271E-19 0.324E+02 0.106E-01 -.331E-07 -.445E-02 0.128E+02 0.405E-05 0.124E+03 0.146E+01 -.212E-05 -.919E+02 -.142E+02 0.271E-19 -.324E+02 -.106E-01 0.331E-07 0.445E-02 0.326E+00 0.301E-05 -.111E+03 -.485E+01 -.410E-06 0.777E+02 0.454E+01 0.000E+00 0.329E+02 -.129E-02 0.380E-09 0.245E-03 -.326E+00 -.301E-05 0.111E+03 0.485E+01 0.410E-06 -.777E+02 -.454E+01 0.000E+00 -.329E+02 0.129E-02 -.385E-09 -.245E-03 0.271E+02 0.534E+02 -.152E+01 -.319E+02 -.214E+02 -.857E+01 0.486E+01 -.320E+02 0.101E+02 -.869E-03 -.379E-02 -.579E-02 -.271E+02 0.534E+02 0.152E+01 0.319E+02 -.214E+02 0.857E+01 -.486E+01 -.320E+02 -.101E+02 0.869E-03 -.379E-02 0.579E-02 -.271E+02 -.534E+02 0.152E+01 0.319E+02 0.214E+02 0.857E+01 -.486E+01 0.320E+02 -.101E+02 0.869E-03 0.379E-02 0.579E-02 0.271E+02 -.534E+02 -.152E+01 -.319E+02 0.214E+02 -.857E+01 0.486E+01 0.320E+02 0.101E+02 -.869E-03 0.379E-02 -.579E-02 0.192E+02 -.107E+03 0.156E+03 -.541E+02 0.100E+03 -.175E+03 0.349E+02 0.664E+01 0.185E+02 0.247E-02 0.150E-02 -.240E-02 -.192E+02 -.107E+03 -.156E+03 0.541E+02 0.100E+03 0.175E+03 -.349E+02 0.664E+01 -.185E+02 -.247E-02 0.150E-02 0.240E-02 -.192E+02 0.107E+03 -.156E+03 0.541E+02 -.100E+03 0.175E+03 -.349E+02 -.664E+01 -.185E+02 -.247E-02 -.150E-02 0.240E-02 0.192E+02 0.107E+03 0.156E+03 -.541E+02 -.100E+03 -.175E+03 0.349E+02 -.664E+01 0.185E+02 0.247E-02 -.150E-02 -.240E-02 0.223E+02 0.101E+03 0.122E+03 -.590E+02 -.884E+02 -.126E+03 0.367E+02 -.125E+02 0.372E+01 -.610E-02 -.608E-02 0.679E-02 -.223E+02 0.101E+03 -.122E+03 0.590E+02 -.884E+02 0.126E+03 -.367E+02 -.125E+02 -.372E+01 0.610E-02 -.608E-02 -.679E-02 -.223E+02 -.101E+03 -.122E+03 0.590E+02 0.884E+02 0.126E+03 -.367E+02 0.125E+02 -.372E+01 0.610E-02 0.608E-02 -.679E-02 0.223E+02 -.101E+03 0.122E+03 -.590E+02 0.884E+02 -.126E+03 0.367E+02 0.125E+02 0.372E+01 -.610E-02 0.608E-02 0.679E-02 -.164E+02 0.342E+02 -.289E+02 0.379E+02 -.121E+02 0.421E+02 -.215E+02 -.221E+02 -.132E+02 0.648E-04 0.374E-02 -.321E-02 0.164E+02 0.342E+02 0.289E+02 -.379E+02 -.121E+02 -.421E+02 0.215E+02 -.221E+02 0.132E+02 -.648E-04 0.374E-02 0.321E-02 0.164E+02 -.342E+02 0.289E+02 -.379E+02 0.121E+02 -.421E+02 0.215E+02 0.221E+02 0.132E+02 -.648E-04 -.374E-02 0.321E-02 -.164E+02 -.342E+02 -.289E+02 0.379E+02 0.121E+02 0.421E+02 -.215E+02 0.221E+02 -.132E+02 0.648E-04 -.374E-02 -.321E-02 0.359E+02 0.133E-05 -.530E+02 -.646E+02 -.114E-05 0.301E+02 0.287E+02 -.136E-19 0.229E+02 -.565E-02 -.215E-08 0.922E-02 -.359E+02 -.133E-05 0.530E+02 0.646E+02 0.114E-05 -.301E+02 -.287E+02 0.136E-19 -.229E+02 0.565E-02 0.214E-08 -.922E-02 -.737E+02 -.105E-05 -.367E+02 0.816E+02 0.686E-07 0.381E+02 -.789E+01 0.424E-21 -.140E+01 -.104E-03 0.472E-08 -.519E-03 0.737E+02 0.105E-05 0.367E+02 -.816E+02 -.686E-07 -.381E+02 0.789E+01 -.424E-21 0.140E+01 0.104E-03 -.473E-08 0.519E-03 0.304E+02 -.352E-07 -.949E+02 -.343E+02 0.448E-06 0.102E+03 0.394E+01 -.424E-21 -.752E+01 0.275E-03 0.707E-08 -.288E-03 -.304E+02 0.352E-07 0.949E+02 0.343E+02 -.448E-06 -.102E+03 -.394E+01 0.424E-21 0.752E+01 -.275E-03 -.707E-08 0.288E-03 -.541E+02 0.958E-06 -.390E+02 0.609E+02 0.370E-07 0.419E+02 -.684E+01 0.424E-21 -.282E+01 0.233E-03 -.137E-08 0.419E-03 0.541E+02 -.958E-06 0.390E+02 -.609E+02 -.370E-07 -.419E+02 0.684E+01 -.424E-21 0.282E+01 -.233E-03 0.136E-08 -.419E-03 0.480E+02 -.175E-06 -.901E+02 -.531E+02 0.151E-06 0.968E+02 0.517E+01 0.000E+00 -.668E+01 -.207E-03 -.162E-08 0.357E-03 -.480E+02 0.175E-06 0.901E+02 0.531E+02 -.151E-06 -.968E+02 -.517E+01 0.000E+00 0.668E+01 0.207E-03 0.162E-08 -.357E-03 -.358E+02 0.276E+02 -.492E+02 0.401E+02 -.296E+02 0.544E+02 -.437E+01 0.193E+01 -.520E+01 0.246E-03 -.331E-03 0.223E-03 0.358E+02 0.276E+02 0.492E+02 -.401E+02 -.296E+02 -.544E+02 0.437E+01 0.193E+01 0.520E+01 -.246E-03 -.331E-03 -.223E-03 0.358E+02 -.276E+02 0.492E+02 -.401E+02 0.296E+02 -.544E+02 0.437E+01 -.193E+01 0.520E+01 -.246E-03 0.331E-03 -.223E-03 -.358E+02 -.276E+02 -.492E+02 0.401E+02 0.296E+02 0.544E+02 -.437E+01 -.193E+01 -.520E+01 0.246E-03 0.331E-03 0.223E-03 0.418E+02 0.652E+02 0.193E+02 -.460E+02 -.714E+02 -.212E+02 0.419E+01 0.611E+01 0.187E+01 0.389E-03 0.140E-03 -.306E-04 -.418E+02 0.652E+02 -.193E+02 0.460E+02 -.714E+02 0.212E+02 -.419E+01 0.611E+01 -.187E+01 -.389E-03 0.140E-03 0.306E-04 -.418E+02 -.652E+02 -.193E+02 0.460E+02 0.714E+02 0.212E+02 -.419E+01 -.611E+01 -.187E+01 -.389E-03 -.140E-03 0.306E-04 0.418E+02 -.652E+02 0.193E+02 -.460E+02 0.714E+02 -.212E+02 0.419E+01 -.611E+01 0.187E+01 0.389E-03 -.140E-03 -.306E-04 -.627E+02 -.187E+02 0.465E+02 0.697E+02 0.184E+02 -.500E+02 -.696E+01 0.330E+00 0.354E+01 -.955E-04 0.191E-03 -.511E-05 0.627E+02 -.187E+02 -.465E+02 -.697E+02 0.184E+02 0.500E+02 0.696E+01 0.330E+00 -.354E+01 0.955E-04 0.191E-03 0.510E-05 0.627E+02 0.187E+02 -.465E+02 -.697E+02 -.184E+02 0.500E+02 0.696E+01 -.330E+00 -.354E+01 0.955E-04 -.191E-03 0.511E-05 -.627E+02 0.187E+02 0.465E+02 0.697E+02 -.184E+02 -.500E+02 -.696E+01 -.330E+00 0.354E+01 -.955E-04 -.191E-03 -.510E-05 -.186E+02 -.454E+02 -.243E+02 0.198E+02 0.490E+02 0.312E+02 -.122E+01 -.353E+01 -.691E+01 0.174E-03 0.112E-03 -.246E-03 0.186E+02 -.454E+02 0.243E+02 -.198E+02 0.490E+02 -.312E+02 0.122E+01 -.353E+01 0.691E+01 -.174E-03 0.112E-03 0.246E-03 0.186E+02 0.454E+02 0.243E+02 -.198E+02 -.490E+02 -.312E+02 0.122E+01 0.353E+01 0.691E+01 -.174E-03 -.112E-03 0.246E-03 -.186E+02 0.454E+02 -.243E+02 0.198E+02 -.490E+02 0.312E+02 -.122E+01 0.353E+01 -.691E+01 0.174E-03 -.112E-03 -.246E-03 -.528E+02 0.276E+02 0.660E+02 0.585E+02 -.282E+02 -.722E+02 -.563E+01 0.562E+00 0.620E+01 0.640E-03 -.211E-03 -.255E-03 0.528E+02 0.276E+02 -.660E+02 -.585E+02 -.282E+02 0.722E+02 0.563E+01 0.562E+00 -.620E+01 -.640E-03 -.211E-03 0.255E-03 0.528E+02 -.276E+02 -.660E+02 -.585E+02 0.282E+02 0.722E+02 0.563E+01 -.562E+00 -.620E+01 -.640E-03 0.211E-03 0.255E-03 -.528E+02 -.276E+02 0.660E+02 0.585E+02 0.282E+02 -.722E+02 -.563E+01 -.562E+00 0.620E+01 0.640E-03 0.211E-03 -.255E-03 -.305E+02 0.489E+02 -.230E+02 0.332E+02 -.528E+02 0.293E+02 -.264E+01 0.387E+01 -.639E+01 -.102E-04 -.228E-03 0.755E-03 0.305E+02 0.489E+02 0.230E+02 -.332E+02 -.528E+02 -.293E+02 0.264E+01 0.387E+01 0.639E+01 0.102E-04 -.228E-03 -.755E-03 0.305E+02 -.489E+02 0.230E+02 -.332E+02 0.528E+02 -.293E+02 0.264E+01 -.387E+01 0.639E+01 0.102E-04 0.228E-03 -.755E-03 -.305E+02 -.489E+02 -.230E+02 0.332E+02 0.528E+02 0.293E+02 -.264E+01 -.387E+01 -.639E+01 -.102E-04 0.228E-03 0.755E-03 -.290E+01 0.802E+02 -.243E+01 0.364E+01 -.880E+02 0.177E+01 -.760E+00 0.769E+01 0.660E+00 0.107E-03 -.194E-03 -.243E-03 0.290E+01 0.802E+02 0.243E+01 -.364E+01 -.880E+02 -.177E+01 0.760E+00 0.769E+01 -.660E+00 -.107E-03 -.194E-03 0.243E-03 0.290E+01 -.802E+02 0.243E+01 -.364E+01 0.880E+02 -.177E+01 0.760E+00 -.769E+01 -.660E+00 -.107E-03 0.194E-03 0.243E-03 -.290E+01 -.802E+02 -.243E+01 0.364E+01 0.880E+02 0.177E+01 -.760E+00 -.769E+01 0.660E+00 0.107E-03 0.194E-03 -.243E-03 0.469E+02 -.107E+02 0.214E+02 -.536E+02 0.124E+02 -.253E+02 0.678E+01 -.179E+01 0.382E+01 0.169E-03 0.197E-03 -.210E-03 -.469E+02 -.107E+02 -.214E+02 0.536E+02 0.124E+02 0.253E+02 -.678E+01 -.179E+01 -.382E+01 -.169E-03 0.197E-03 0.210E-03 -.469E+02 0.107E+02 -.214E+02 0.536E+02 -.124E+02 0.253E+02 -.678E+01 0.179E+01 -.382E+01 -.169E-03 -.197E-03 0.210E-03 0.469E+02 0.107E+02 0.214E+02 -.536E+02 -.124E+02 -.253E+02 0.678E+01 0.179E+01 0.382E+01 0.169E-03 -.197E-03 -.210E-03 -.594E+02 -.149E-06 0.156E+02 0.665E+02 -.127E-05 -.181E+02 -.710E+01 0.000E+00 0.247E+01 0.883E-04 -.439E-08 0.383E-03 0.594E+02 0.149E-06 -.156E+02 -.665E+02 0.127E-05 0.181E+02 0.710E+01 0.000E+00 -.247E+01 -.883E-04 0.439E-08 -.383E-03 0.128E+02 0.512E-07 -.802E+02 -.131E+02 -.112E-06 0.884E+02 0.341E+00 -.424E-21 -.813E+01 -.228E-03 -.393E-08 -.263E-03 -.128E+02 -.512E-07 0.802E+02 0.131E+02 0.112E-06 -.884E+02 -.341E+00 0.424E-21 0.813E+01 0.228E-03 0.393E-08 0.263E-03 ----------------------------------------------------------------------------------------------- -.417E-10 -.410E-10 0.170E-09 -.622E-13 -.970E-12 0.000E+00 0.178E-13 -.711E-14 -.160E-13 0.740E-11 0.167E-10 0.449E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44762 -0.00000 3.87267 -0.007692 -0.000000 -0.007033 5.54301 -0.00000 5.49233 0.007692 -0.000000 0.007033 2.93058 -0.00000 8.89347 -0.002371 -0.000000 0.001918 16.06004 -0.00000 0.47153 0.002371 -0.000000 -0.001918 23.03432 4.93457 7.79650 -0.013893 -0.001789 0.003601 15.87957 4.93457 1.33491 0.013893 -0.001789 -0.003601 5.91794 3.09365 1.45170 0.013893 0.001789 -0.003601 13.07269 3.09365 7.91329 -0.013893 0.001789 0.003601 9.49531 -0.00000 4.68250 -0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.51450 4.01411 4.74089 0.000000 -0.000000 0.000000 14.47613 4.01411 4.62410 0.000000 -0.000000 0.000000 19.73110 4.01477 2.13857 -0.017084 0.015590 -0.010661 19.18279 4.01477 6.99284 0.017084 0.015590 0.010661 9.22115 4.01345 7.10963 0.017084 -0.015590 0.010661 9.76947 4.01345 2.25536 -0.017084 -0.015590 -0.010661 21.35538 5.27556 4.71409 -0.006271 -0.016618 0.039737 17.55851 5.27556 4.41733 0.006271 -0.016618 -0.039737 7.59688 2.75266 4.53412 0.006271 0.016618 -0.039737 11.39375 2.75266 4.83088 -0.006271 0.016618 0.039737 17.06066 2.75309 9.27777 -0.001469 0.024648 -0.062560 21.85323 2.75309 -0.14636 0.001469 0.024648 0.062560 11.89160 5.27513 -0.02957 0.001469 -0.024648 0.062560 7.09903 5.27513 9.39456 -0.001469 -0.024648 -0.062560 3.91787 -0.00000 2.55396 -0.008730 -0.000000 0.008655 15.07276 -0.00000 6.81104 0.008730 -0.000000 -0.008655 2.26374 -0.00000 5.79303 -0.010679 -0.000000 0.008288 16.72689 -0.00000 3.57197 0.010679 -0.000000 -0.008288 23.45094 6.23189 1.00678 0.012516 0.002184 0.002978 15.46295 6.23189 8.12463 -0.012516 0.002184 -0.002978 5.50132 1.79633 8.24142 -0.012516 -0.002184 -0.002978 13.48931 1.79633 1.12358 0.012516 -0.002184 0.002978 20.45949 3.86480 8.58027 -0.007914 -0.007950 -0.020277 18.45440 3.86480 0.55114 0.007914 -0.007950 0.020277 8.49276 4.16342 0.66793 0.007914 0.007950 0.020277 10.49786 4.16342 8.69706 -0.007914 0.007950 -0.020277 20.95129 4.16803 3.81934 -0.008974 0.024232 -0.020331 17.96260 4.16803 5.31207 0.008974 0.024232 0.020331 8.00097 3.86019 5.42887 0.008974 -0.024232 0.020331 10.98966 3.86019 3.93613 -0.008974 -0.024232 -0.020331 20.77373 5.08449 6.05745 -0.005977 0.000859 0.005486 18.14016 5.08449 3.07396 0.005977 0.000859 -0.005486 8.17853 2.94373 3.19076 0.005977 -0.000859 -0.005486 10.81210 2.94373 6.17424 -0.005977 -0.000859 0.005486 20.90895 6.59145 4.13133 0.030917 -0.032765 -0.022997 18.00494 6.59145 5.00008 -0.030917 -0.032765 0.022997 8.04331 1.43677 5.11688 -0.030917 0.032765 0.022997 10.94732 1.43677 4.24812 0.030917 0.032765 -0.022997 20.40039 1.45185 8.87921 0.007733 0.002838 -0.024895 18.51350 1.45185 0.25220 -0.007733 0.002838 0.024895 8.55187 6.57637 0.36899 -0.007733 -0.002838 0.024895 10.43876 6.57637 8.99601 0.007733 -0.002838 -0.024895 21.31911 2.95639 1.23163 -0.036068 0.011092 0.021403 17.59478 2.95639 7.89978 0.036068 0.011092 -0.021403 7.63315 5.07183 8.01657 0.036068 -0.011092 -0.021403 11.35748 5.07183 1.34842 -0.036068 -0.011092 0.021403 22.84280 5.34656 4.81891 -0.008585 0.014673 -0.017779 16.07109 5.34656 4.31250 0.008585 0.014673 0.017779 6.10946 2.68166 4.42929 0.008585 -0.014673 0.017779 12.88117 2.68166 4.93570 -0.008585 -0.014673 -0.017779 3.39933 2.69347 0.11043 0.032301 -0.005066 -0.036881 15.59130 2.69347 9.25457 -0.032301 -0.005066 0.036881 25.55293 5.33475 9.13777 -0.032301 0.005066 0.036881 13.36096 5.33475 -0.00636 0.032301 0.005066 -0.036881 0.75775 -0.00000 1.93000 -0.014788 -0.000000 0.038373 18.23288 -0.00000 7.43500 0.014788 -0.000000 -0.038373 10.01038 -0.00000 6.64579 0.003467 -0.000000 0.003520 8.98025 -0.00000 2.71921 -0.003467 -0.000000 -0.003520 3.65308 2.74242 6.12873 0.007902 -0.008799 -0.000562 15.33755 2.74242 3.23626 -0.007902 -0.008799 0.000562 25.29918 5.28580 3.11947 -0.007902 0.008799 0.000562 13.61471 5.28580 6.01194 0.007902 0.008799 -0.000562 20.45439 5.84250 1.48437 0.011874 -0.016899 -0.008138 18.45950 5.84250 7.64704 -0.011874 -0.016899 0.008138 8.49787 2.18572 7.76384 -0.011874 0.016899 0.008138 10.49276 2.18572 1.60116 0.011874 0.016899 -0.008138 19.84491 2.18948 6.23678 -0.003073 0.001842 0.002940 19.06898 2.18948 2.89464 0.003073 0.001842 -0.002940 9.10735 5.83874 3.01143 0.003073 -0.001842 -0.002940 9.88328 5.83874 6.35357 -0.003073 -0.001842 0.002940 3.61236 3.00135 3.19697 -0.012942 0.006340 -0.001503 15.37827 3.00135 6.16803 0.012942 0.006340 0.001503 25.33990 5.02687 6.05123 0.012942 -0.006340 0.001503 13.57399 5.02687 3.08018 -0.012942 -0.006340 -0.001503 12.28810 -0.00000 7.93162 0.022570 -0.000000 0.024919 6.70253 -0.00000 1.43338 -0.022570 -0.000000 -0.024919 1.72338 -0.00000 2.11652 0.007227 -0.000000 -0.025570 17.26725 -0.00000 7.24848 -0.007227 -0.000000 0.025570 0.31811 -0.00000 2.79630 -0.020185 -0.000000 0.005300 18.67252 -0.00000 6.56870 0.020185 -0.000000 -0.005300 10.92787 -0.00000 7.03950 0.017194 -0.000000 0.024782 8.06276 -0.00000 2.32550 -0.017194 -0.000000 -0.024782 9.41985 -0.00000 7.41735 -0.000602 -0.000000 -0.005958 9.57078 -0.00000 1.94764 0.000602 -0.000000 0.005958 4.27083 2.44572 6.86494 -0.000805 -0.003954 0.000525 14.71980 2.44572 2.50006 0.000805 -0.003954 -0.000525 24.68143 5.58250 2.38327 0.000805 0.003954 -0.000525 14.23246 5.58250 6.74815 -0.000805 0.003954 0.000525 3.12224 1.93699 5.89607 0.010332 0.004327 0.007667 15.86839 1.93699 3.46893 -0.010332 0.004327 -0.007667 25.83002 6.09123 3.35214 -0.010332 -0.004327 -0.007667 13.08387 6.09123 5.77928 0.010332 -0.004327 0.007667 21.34714 5.80366 1.05883 -0.013406 0.009125 0.011654 17.56675 5.80366 8.07258 0.013406 0.009125 -0.011654 7.60512 2.22456 8.18937 0.013406 -0.009125 -0.011654 11.38551 2.22456 1.17562 -0.013406 -0.009125 0.011654 20.63060 6.28332 2.35129 -0.000213 0.003710 -0.007116 18.28329 6.28332 6.78012 0.000213 0.003710 0.007116 8.32166 1.74490 6.89691 0.000213 -0.003710 0.007116 10.66897 1.74490 2.46808 -0.000213 -0.003710 -0.007116 20.51626 2.12070 5.53353 0.006695 0.007303 0.001522 18.39763 2.12070 3.59788 -0.006695 0.007303 -0.001522 8.43600 5.90752 3.71467 -0.006695 -0.007303 -0.001522 10.55463 5.90752 5.65032 0.006695 -0.007303 0.001522 20.19791 1.70553 7.02241 0.006976 -0.010902 -0.023727 18.71598 1.70553 2.10900 -0.006976 -0.010902 0.023727 8.75435 6.32269 2.22579 -0.006976 0.010902 0.023727 10.23628 6.32269 7.13920 0.006976 0.010902 -0.023727 3.70074 2.02038 3.10696 0.005082 -0.017767 0.010442 15.28988 2.02038 6.25803 -0.005082 -0.017767 -0.010442 25.25152 6.00784 6.14124 -0.005082 0.017767 -0.010442 13.66237 6.00784 2.99017 0.005082 0.017767 0.010442 22.69540 3.21037 2.48960 0.005028 0.008543 0.001747 16.21849 3.21037 6.64181 -0.005028 0.008543 -0.001747 6.25686 4.81785 6.75860 -0.005028 -0.008543 -0.001747 12.73377 4.81785 2.60640 0.005028 -0.008543 0.001747 13.23430 -0.00000 7.63363 0.010880 -0.000000 -0.037860 5.75633 -0.00000 1.73137 -0.010880 -0.000000 0.037860 12.27396 -0.00000 8.91264 -0.042640 -0.000000 -0.009887 6.71667 -0.00000 0.45236 0.042640 -0.000000 0.009887 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8442973319 eV energy without entropy= -689.8442973319 energy(sigma->0) = -689.84429733 d Force = 0.7385088E-03[-0.953E-04, 0.157E-02] d Energy = 0.8019170E-03-0.634E-04 d Force = 0.1102894E+01[ 0.111E+01, 0.110E+01] d Ewald = 0.1786433E+01-0.684E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2986865E-03 (-0.1221964E-01) number of electron 560.0000012 magnetization augmentation part 35.0832494 magnetization free energy = -0.677555169192E+03 energy without entropy= -0.677555169192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2439298E-03 (-0.2713907E-03) number of electron 560.0000012 magnetization augmentation part 35.0838193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8087 0.8087 free energy = -0.677555413122E+03 energy without entropy= -0.677555413122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1256486E-04 (-0.4616584E-05) number of electron 560.0000012 magnetization augmentation part 35.0837434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4458 0.9897 1.9020 free energy = -0.677555400557E+03 energy without entropy= -0.677555400557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.4826892E-05 (-0.5309056E-05) number of electron 560.0000012 magnetization augmentation part 35.0837434 magnetization free energy = -0.677555395730E+03 energy without entropy= -0.677555395730E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5517 2 -35.5517 3 -35.1823 4 -35.1823 5 -35.0980 6 -35.0980 7 -35.0980 8 -35.0980 9 -39.1617 10 -39.2153 11 -39.1004 12 -39.1004 13 -39.0914 14 -39.0914 15 -39.0914 16 -39.0914 17 -95.1593 18 -95.1593 19 -95.1593 20 -95.1593 21 -94.8863 22 -94.8863 23 -94.8863 24 -94.8863 25 -93.8995 26 -93.8995 27 -93.3729 28 -93.3729 29 -93.2624 30 -93.2624 31 -93.2624 32 -93.2624 33 -74.4509 34 -74.4509 35 -74.4509 36 -74.4509 37 -74.6566 38 -74.6566 39 -74.6566 40 -74.6566 41 -74.6362 42 -74.6362 43 -74.6362 44 -74.6362 45 -74.8432 46 -74.8432 47 -74.8432 48 -74.8432 49 -74.6368 50 -74.6368 51 -74.6368 52 -74.6368 53 -74.5358 54 -74.5358 55 -74.5358 56 -74.5358 57 -74.7312 58 -74.7312 59 -74.7312 60 -74.7312 61 -74.2118 62 -74.2118 63 -74.2118 64 -74.2118 65 -75.2396 66 -75.2396 67 -74.9324 68 -74.9324 69 -75.1387 70 -75.1387 71 -75.1387 72 -75.1387 73 -74.8885 74 -74.8885 75 -74.8885 76 -74.8885 77 -75.3504 78 -75.3504 79 -75.3504 80 -75.3504 81 -75.1735 82 -75.1735 83 -75.1735 84 -75.1735 85 -75.0881 86 -75.0881 87 -38.7565 88 -38.7565 89 -39.1428 90 -39.1428 91 -38.0891 92 -38.0891 93 -39.0037 94 -39.0037 95 -38.2906 96 -38.2906 97 -38.2906 98 -38.2906 99 -38.6021 100 -38.6022 101 -38.6021 102 -38.6022 103 -38.2733 104 -38.2733 105 -38.2733 106 -38.2733 107 -38.5281 108 -38.5281 109 -38.5281 110 -38.5281 111 -39.1118 112 -39.1118 113 -39.1118 114 -39.1118 115 -38.7855 116 -38.7855 117 -38.7855 118 -38.7855 119 -38.6643 120 -38.6643 121 -38.6643 122 -38.6643 123 -38.5194 124 -38.5194 125 -38.5194 126 -38.5194 127 -38.6017 128 -38.6017 129 -38.7605 130 -38.7605 E-fermi : -0.2876 XC(G=0): -8.5123 alpha+bet : -7.6826 Fermi energy: -0.2876298736 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2674 2.00000 2 -28.2674 2.00000 3 -27.9155 2.00000 4 -27.9154 2.00000 5 -27.8262 2.00000 6 -27.8262 2.00000 7 -27.8201 2.00000 8 -27.8200 2.00000 9 -23.5754 2.00000 10 -23.5667 2.00000 11 -23.5106 2.00000 12 -23.5077 2.00000 13 -23.2897 2.00000 14 -23.2839 2.00000 15 -23.2295 2.00000 16 -23.2250 2.00000 17 -20.1182 2.00000 18 -20.0953 2.00000 19 -20.0519 2.00000 20 -20.0324 2.00000 21 -19.9651 2.00000 22 -19.9410 2.00000 23 -19.9348 2.00000 24 -19.9330 2.00000 25 -19.8783 2.00000 26 -19.8601 2.00000 27 -19.8429 2.00000 28 -19.8424 2.00000 29 -19.7478 2.00000 30 -19.7445 2.00000 31 -19.7097 2.00000 32 -19.7041 2.00000 33 -19.6995 2.00000 34 -19.6917 2.00000 35 -19.6823 2.00000 36 -19.6684 2.00000 37 -19.4457 2.00000 38 -19.4167 2.00000 39 -19.3907 2.00000 40 -19.3894 2.00000 41 -19.3426 2.00000 42 -19.3405 2.00000 43 -19.3198 2.00000 44 -19.3149 2.00000 45 -19.2979 2.00000 46 -19.2963 2.00000 47 -19.2532 2.00000 48 -19.2428 2.00000 49 -19.2207 2.00000 50 -19.1804 2.00000 51 -19.1344 2.00000 52 -19.1093 2.00000 53 -19.1044 2.00000 54 -19.0948 2.00000 55 -19.0515 2.00000 56 -19.0503 2.00000 57 -19.0479 2.00000 58 -19.0336 2.00000 59 -18.9965 2.00000 60 -18.9781 2.00000 61 -18.9408 2.00000 62 -18.9176 2.00000 63 -13.5491 2.00000 64 -13.5478 2.00000 65 -13.0069 2.00000 66 -13.0011 2.00000 67 -12.9504 2.00000 68 -12.9477 2.00000 69 -12.8727 2.00000 70 -12.8696 2.00000 71 -11.7676 2.00000 72 -11.7661 2.00000 73 -11.7660 2.00000 74 -11.7659 2.00000 75 -11.7411 2.00000 76 -11.7410 2.00000 77 -11.4490 2.00000 78 -11.4446 2.00000 79 -11.4183 2.00000 80 -11.4145 2.00000 81 -11.4140 2.00000 82 -11.4109 2.00000 83 -11.3957 2.00000 84 -11.3931 2.00000 85 -11.3683 2.00000 86 -11.3653 2.00000 87 -11.3395 2.00000 88 -11.3355 2.00000 89 -11.3130 2.00000 90 -11.3102 2.00000 91 -11.3093 2.00000 92 -11.3085 2.00000 93 -11.2980 2.00000 94 -11.2962 2.00000 95 -9.6248 2.00000 96 -9.4564 2.00000 97 -9.4194 2.00000 98 -9.2766 2.00000 99 -9.2533 2.00000 100 -9.0401 2.00000 101 -9.0308 2.00000 102 -8.8789 2.00000 103 -8.1600 2.00000 104 -8.0347 2.00000 105 -7.9545 2.00000 106 -7.8990 2.00000 107 -7.8969 2.00000 108 -7.8651 2.00000 109 -7.7919 2.00000 110 -7.7904 2.00000 111 -7.7566 2.00000 112 -7.6852 2.00000 113 -7.6817 2.00000 114 -7.6509 2.00000 115 -7.6337 2.00000 116 -7.6001 2.00000 117 -7.5795 2.00000 118 -7.5493 2.00000 119 -7.5077 2.00000 120 -7.5004 2.00000 121 -7.4365 2.00000 122 -7.3561 2.00000 123 -7.3528 2.00000 124 -7.2401 2.00000 125 -7.1599 2.00000 126 -7.1539 2.00000 127 -7.1224 2.00000 128 -7.0534 2.00000 129 -6.9481 2.00000 130 -6.9076 2.00000 131 -6.8108 2.00000 132 -6.8055 2.00000 133 -6.7651 2.00000 134 -6.7542 2.00000 135 -6.7007 2.00000 136 -6.6654 2.00000 137 -6.5624 2.00000 138 -6.5475 2.00000 139 -6.5450 2.00000 140 -6.4253 2.00000 141 -6.4105 2.00000 142 -6.4009 2.00000 143 -6.2765 2.00000 144 -6.2685 2.00000 145 -6.1191 2.00000 146 -6.1151 2.00000 147 -5.9287 2.00000 148 -5.8885 2.00000 149 -5.5371 2.00000 150 -5.4999 2.00000 151 -5.3656 2.00000 152 -5.3498 2.00000 153 -5.1380 2.00000 154 -5.0954 2.00000 155 -5.0772 2.00000 156 -5.0197 2.00000 157 -5.0128 2.00000 158 -4.8501 2.00000 159 -4.7514 2.00000 160 -4.7329 2.00000 161 -4.7241 2.00000 162 -4.6149 2.00000 163 -4.6130 2.00000 164 -4.5659 2.00000 165 -4.5108 2.00000 166 -4.4868 2.00000 167 -4.3277 2.00000 168 -4.3129 2.00000 169 -3.9751 2.00000 170 -3.8872 2.00000 171 -3.8539 2.00000 172 -3.8154 2.00000 173 -3.7839 2.00000 174 -3.7605 2.00000 175 -3.6816 2.00000 176 -3.6567 2.00000 177 -3.6410 2.00000 178 -3.6097 2.00000 179 -3.5683 2.00000 180 -3.5211 2.00000 181 -3.4338 2.00000 182 -3.4295 2.00000 183 -3.4286 2.00000 184 -3.4041 2.00000 185 -3.3669 2.00000 186 -3.3494 2.00000 187 -3.3188 2.00000 188 -3.2921 2.00000 189 -3.2906 2.00000 190 -3.2661 2.00000 191 -3.2045 2.00000 192 -3.1649 2.00000 193 -3.1432 2.00000 194 -3.1232 2.00000 195 -3.0868 2.00000 196 -3.0138 2.00000 197 -3.0090 2.00000 198 -2.9941 2.00000 199 -2.9741 2.00000 200 -2.9214 2.00000 201 -2.9082 2.00000 202 -2.8307 2.00000 203 -2.7754 2.00000 204 -2.7678 2.00000 205 -2.7576 2.00000 206 -2.7286 2.00000 207 -2.7092 2.00000 208 -2.6911 2.00000 209 -2.5797 2.00000 210 -2.5621 2.00000 211 -2.4745 2.00000 212 -2.4404 2.00000 213 -2.4403 2.00000 214 -2.4271 2.00000 215 -2.3601 2.00000 216 -2.3564 2.00000 217 -2.3468 2.00000 218 -2.2792 2.00000 219 -2.2662 2.00000 220 -2.1869 2.00000 221 -2.1154 2.00000 222 -2.1099 2.00000 223 -2.1010 2.00000 224 -1.9777 2.00000 225 -1.9761 2.00000 226 -1.9618 2.00000 227 -1.9462 2.00000 228 -1.9300 2.00000 229 -1.7182 2.00000 230 -1.7164 2.00000 231 -1.7151 2.00000 232 -1.6922 2.00000 233 -1.6589 2.00000 234 -1.6570 2.00000 235 -1.5963 2.00000 236 -1.5594 2.00000 237 -1.4658 2.00000 238 -1.4589 2.00000 239 -1.4559 2.00000 240 -1.3771 2.00000 241 -1.3450 2.00000 242 -1.3438 2.00000 243 -1.3317 2.00000 244 -1.3315 2.00000 245 -1.3045 2.00000 246 -1.2596 2.00000 247 -1.2500 2.00000 248 -1.2343 2.00000 249 -1.2312 2.00000 250 -1.2039 2.00000 251 -1.1691 2.00000 252 -1.1430 2.00000 253 -1.1407 2.00000 254 -1.1097 2.00000 255 -1.1077 2.00000 256 -1.0930 2.00000 257 -1.0750 2.00000 258 -1.0659 2.00000 259 -1.0564 2.00000 260 -1.0444 2.00000 261 -1.0229 2.00000 262 -1.0176 2.00000 263 -1.0135 2.00000 264 -1.0072 2.00000 265 -1.0063 2.00000 266 -0.9892 2.00000 267 -0.9360 2.00000 268 -0.9284 2.00000 269 -0.9043 2.00000 270 -0.8859 2.00000 271 -0.8453 2.00000 272 -0.8424 2.00000 273 -0.8408 2.00000 274 -0.8155 2.00000 275 -0.7431 2.00000 276 -0.7383 2.00000 277 -0.7303 2.00000 278 -0.7219 2.00000 279 -0.5307 2.00000 280 -0.5215 2.00000 281 4.4168 0.00000 282 5.5503 0.00000 283 5.7283 0.00000 284 6.0384 0.00000 285 6.1541 0.00000 286 6.3141 0.00000 287 6.3776 0.00000 288 6.4367 0.00000 289 6.5798 0.00000 290 6.6765 0.00000 291 6.7809 0.00000 292 6.8749 0.00000 293 6.9408 0.00000 294 6.9607 0.00000 295 7.1080 0.00000 296 7.1184 0.00000 297 7.1425 0.00000 298 7.2132 0.00000 299 7.3474 0.00000 300 7.4321 0.00000 301 7.4444 0.00000 302 7.4469 0.00000 303 7.5251 0.00000 304 7.5366 0.00000 305 7.5493 0.00000 306 7.5767 0.00000 307 7.5815 0.00000 308 7.6884 0.00000 309 7.7214 0.00000 310 7.7463 0.00000 311 7.7857 0.00000 312 7.7893 0.00000 313 7.8119 0.00000 314 7.9041 0.00000 315 7.9052 0.00000 316 7.9085 0.00000 317 7.9455 0.00000 318 7.9607 0.00000 319 7.9777 0.00000 320 8.0252 0.00000 321 8.0279 0.00000 322 8.0695 0.00000 323 8.1027 0.00000 324 8.1687 0.00000 325 8.2136 0.00000 326 8.2163 0.00000 327 8.2208 0.00000 328 8.2557 0.00000 329 8.3310 0.00000 330 8.3647 0.00000 331 8.4053 0.00000 332 8.4415 0.00000 333 8.4544 0.00000 334 8.4625 0.00000 335 8.4896 0.00000 336 8.5327 0.00000 337 8.5539 0.00000 338 8.5644 0.00000 339 8.6635 0.00000 340 8.6784 0.00000 341 8.6861 0.00000 342 8.7112 0.00000 343 8.7326 0.00000 344 8.7558 0.00000 345 8.7700 0.00000 346 8.8192 0.00000 347 8.8467 0.00000 348 8.8835 0.00000 349 8.8970 0.00000 350 8.9920 0.00000 351 8.9945 0.00000 352 8.9986 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2674 2.00000 2 -28.2674 2.00000 3 -27.9154 2.00000 4 -27.9154 2.00000 5 -27.8262 2.00000 6 -27.8262 2.00000 7 -27.8201 2.00000 8 -27.8200 2.00000 9 -23.5747 2.00000 10 -23.5675 2.00000 11 -23.5114 2.00000 12 -23.5069 2.00000 13 -23.2901 2.00000 14 -23.2835 2.00000 15 -23.2291 2.00000 16 -23.2254 2.00000 17 -20.1181 2.00000 18 -20.0948 2.00000 19 -20.0521 2.00000 20 -20.0335 2.00000 21 -19.9623 2.00000 22 -19.9399 2.00000 23 -19.9364 2.00000 24 -19.9337 2.00000 25 -19.8790 2.00000 26 -19.8604 2.00000 27 -19.8433 2.00000 28 -19.8423 2.00000 29 -19.7463 2.00000 30 -19.7458 2.00000 31 -19.7137 2.00000 32 -19.7020 2.00000 33 -19.6945 2.00000 34 -19.6913 2.00000 35 -19.6862 2.00000 36 -19.6676 2.00000 37 -19.4440 2.00000 38 -19.4169 2.00000 39 -19.3931 2.00000 40 -19.3896 2.00000 41 -19.3467 2.00000 42 -19.3364 2.00000 43 -19.3180 2.00000 44 -19.3173 2.00000 45 -19.2977 2.00000 46 -19.2938 2.00000 47 -19.2599 2.00000 48 -19.2394 2.00000 49 -19.2138 2.00000 50 -19.1855 2.00000 51 -19.1334 2.00000 52 -19.1095 2.00000 53 -19.1040 2.00000 54 -19.0958 2.00000 55 -19.0521 2.00000 56 -19.0499 2.00000 57 -19.0479 2.00000 58 -19.0330 2.00000 59 -18.9967 2.00000 60 -18.9779 2.00000 61 -18.9408 2.00000 62 -18.9179 2.00000 63 -13.5485 2.00000 64 -13.5484 2.00000 65 -13.0043 2.00000 66 -13.0038 2.00000 67 -12.9492 2.00000 68 -12.9489 2.00000 69 -12.8712 2.00000 70 -12.8708 2.00000 71 -11.7671 2.00000 72 -11.7666 2.00000 73 -11.7660 2.00000 74 -11.7659 2.00000 75 -11.7411 2.00000 76 -11.7410 2.00000 77 -11.4472 2.00000 78 -11.4470 2.00000 79 -11.4185 2.00000 80 -11.4184 2.00000 81 -11.4095 2.00000 82 -11.4094 2.00000 83 -11.3956 2.00000 84 -11.3953 2.00000 85 -11.3666 2.00000 86 -11.3665 2.00000 87 -11.3374 2.00000 88 -11.3374 2.00000 89 -11.3119 2.00000 90 -11.3115 2.00000 91 -11.3092 2.00000 92 -11.3090 2.00000 93 -11.2970 2.00000 94 -11.2970 2.00000 95 -9.6130 2.00000 96 -9.4887 2.00000 97 -9.4041 2.00000 98 -9.2895 2.00000 99 -9.2122 2.00000 100 -9.0917 2.00000 101 -8.9981 2.00000 102 -8.8850 2.00000 103 -8.1514 2.00000 104 -8.0359 2.00000 105 -7.9881 2.00000 106 -7.8968 2.00000 107 -7.8748 2.00000 108 -7.8604 2.00000 109 -7.7941 2.00000 110 -7.7915 2.00000 111 -7.7342 2.00000 112 -7.7324 2.00000 113 -7.6373 2.00000 114 -7.6366 2.00000 115 -7.6280 2.00000 116 -7.6187 2.00000 117 -7.5730 2.00000 118 -7.5681 2.00000 119 -7.5060 2.00000 120 -7.4981 2.00000 121 -7.4253 2.00000 122 -7.3724 2.00000 123 -7.3123 2.00000 124 -7.2532 2.00000 125 -7.1905 2.00000 126 -7.1498 2.00000 127 -7.1264 2.00000 128 -7.1238 2.00000 129 -6.8921 2.00000 130 -6.8780 2.00000 131 -6.8423 2.00000 132 -6.8060 2.00000 133 -6.7577 2.00000 134 -6.7138 2.00000 135 -6.7031 2.00000 136 -6.6623 2.00000 137 -6.6010 2.00000 138 -6.5643 2.00000 139 -6.5263 2.00000 140 -6.4224 2.00000 141 -6.4099 2.00000 142 -6.4059 2.00000 143 -6.2724 2.00000 144 -6.2704 2.00000 145 -6.1253 2.00000 146 -6.1067 2.00000 147 -5.9207 2.00000 148 -5.8970 2.00000 149 -5.5250 2.00000 150 -5.5079 2.00000 151 -5.3853 2.00000 152 -5.3463 2.00000 153 -5.1188 2.00000 154 -5.1017 2.00000 155 -5.0812 2.00000 156 -5.0343 2.00000 157 -4.9372 2.00000 158 -4.9076 2.00000 159 -4.7542 2.00000 160 -4.7499 2.00000 161 -4.6587 2.00000 162 -4.6363 2.00000 163 -4.6032 2.00000 164 -4.5831 2.00000 165 -4.5121 2.00000 166 -4.5024 2.00000 167 -4.3351 2.00000 168 -4.3096 2.00000 169 -3.9849 2.00000 170 -3.9011 2.00000 171 -3.8329 2.00000 172 -3.8130 2.00000 173 -3.7815 2.00000 174 -3.7528 2.00000 175 -3.6998 2.00000 176 -3.6946 2.00000 177 -3.6052 2.00000 178 -3.6019 2.00000 179 -3.5742 2.00000 180 -3.5447 2.00000 181 -3.4349 2.00000 182 -3.4293 2.00000 183 -3.4083 2.00000 184 -3.3914 2.00000 185 -3.3498 2.00000 186 -3.3482 2.00000 187 -3.3243 2.00000 188 -3.3165 2.00000 189 -3.2762 2.00000 190 -3.2655 2.00000 191 -3.2147 2.00000 192 -3.1431 2.00000 193 -3.1354 2.00000 194 -3.1094 2.00000 195 -3.0863 2.00000 196 -3.0536 2.00000 197 -3.0471 2.00000 198 -3.0047 2.00000 199 -2.9556 2.00000 200 -2.9006 2.00000 201 -2.8659 2.00000 202 -2.8559 2.00000 203 -2.7647 2.00000 204 -2.7639 2.00000 205 -2.7444 2.00000 206 -2.7340 2.00000 207 -2.7110 2.00000 208 -2.6960 2.00000 209 -2.5881 2.00000 210 -2.5566 2.00000 211 -2.4653 2.00000 212 -2.4627 2.00000 213 -2.4119 2.00000 214 -2.4095 2.00000 215 -2.3699 2.00000 216 -2.3561 2.00000 217 -2.3503 2.00000 218 -2.3216 2.00000 219 -2.2666 2.00000 220 -2.1615 2.00000 221 -2.1280 2.00000 222 -2.1016 2.00000 223 -2.0952 2.00000 224 -1.9851 2.00000 225 -1.9806 2.00000 226 -1.9569 2.00000 227 -1.9521 2.00000 228 -1.9375 2.00000 229 -1.7183 2.00000 230 -1.7155 2.00000 231 -1.6990 2.00000 232 -1.6835 2.00000 233 -1.6757 2.00000 234 -1.6313 2.00000 235 -1.5833 2.00000 236 -1.5802 2.00000 237 -1.4789 2.00000 238 -1.4786 2.00000 239 -1.4371 2.00000 240 -1.3695 2.00000 241 -1.3689 2.00000 242 -1.3454 2.00000 243 -1.3149 2.00000 244 -1.3135 2.00000 245 -1.3022 2.00000 246 -1.2712 2.00000 247 -1.2609 2.00000 248 -1.2483 2.00000 249 -1.2210 2.00000 250 -1.1901 2.00000 251 -1.1793 2.00000 252 -1.1474 2.00000 253 -1.1410 2.00000 254 -1.1357 2.00000 255 -1.1038 2.00000 256 -1.1000 2.00000 257 -1.0872 2.00000 258 -1.0541 2.00000 259 -1.0464 2.00000 260 -1.0333 2.00000 261 -1.0306 2.00000 262 -1.0107 2.00000 263 -1.0020 2.00000 264 -0.9980 2.00000 265 -0.9784 2.00000 266 -0.9626 2.00000 267 -0.9527 2.00000 268 -0.9415 2.00000 269 -0.9152 2.00000 270 -0.9005 2.00000 271 -0.8756 2.00000 272 -0.8434 2.00000 273 -0.8409 2.00000 274 -0.8109 2.00000 275 -0.7581 2.00000 276 -0.7363 2.00000 277 -0.7252 2.00000 278 -0.6897 2.00000 279 -0.5396 2.00000 280 -0.5290 2.00000 281 4.7659 0.00000 282 4.9287 0.00000 283 5.8424 0.00000 284 5.9119 0.00000 285 6.1884 0.00000 286 6.3722 0.00000 287 6.3964 0.00000 288 6.4869 0.00000 289 6.6411 0.00000 290 6.7476 0.00000 291 6.8790 0.00000 292 6.9617 0.00000 293 7.0119 0.00000 294 7.0321 0.00000 295 7.0403 0.00000 296 7.1699 0.00000 297 7.1803 0.00000 298 7.2884 0.00000 299 7.3073 0.00000 300 7.3118 0.00000 301 7.3848 0.00000 302 7.3938 0.00000 303 7.4921 0.00000 304 7.5426 0.00000 305 7.5641 0.00000 306 7.6070 0.00000 307 7.6413 0.00000 308 7.6448 0.00000 309 7.6690 0.00000 310 7.7217 0.00000 311 7.7397 0.00000 312 7.7685 0.00000 313 7.7959 0.00000 314 7.8157 0.00000 315 7.8511 0.00000 316 7.9037 0.00000 317 7.9222 0.00000 318 7.9648 0.00000 319 7.9936 0.00000 320 8.0186 0.00000 321 8.0443 0.00000 322 8.1038 0.00000 323 8.1126 0.00000 324 8.1606 0.00000 325 8.2242 0.00000 326 8.2278 0.00000 327 8.2485 0.00000 328 8.2643 0.00000 329 8.3246 0.00000 330 8.3330 0.00000 331 8.3375 0.00000 332 8.3903 0.00000 333 8.4298 0.00000 334 8.4705 0.00000 335 8.5179 0.00000 336 8.5532 0.00000 337 8.5577 0.00000 338 8.6058 0.00000 339 8.6302 0.00000 340 8.6862 0.00000 341 8.7051 0.00000 342 8.7111 0.00000 343 8.7299 0.00000 344 8.7533 0.00000 345 8.7635 0.00000 346 8.8123 0.00000 347 8.8790 0.00000 348 8.9094 0.00000 349 8.9161 0.00000 350 8.9522 0.00000 351 8.9714 0.00000 352 9.0028 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2674 2.00000 2 -28.2674 2.00000 3 -27.9154 2.00000 4 -27.9154 2.00000 5 -27.8262 2.00000 6 -27.8262 2.00000 7 -27.8201 2.00000 8 -27.8200 2.00000 9 -23.5740 2.00000 10 -23.5682 2.00000 11 -23.5122 2.00000 12 -23.5061 2.00000 13 -23.2905 2.00000 14 -23.2831 2.00000 15 -23.2286 2.00000 16 -23.2258 2.00000 17 -20.1184 2.00000 18 -20.0950 2.00000 19 -20.0517 2.00000 20 -20.0326 2.00000 21 -19.9596 2.00000 22 -19.9407 2.00000 23 -19.9370 2.00000 24 -19.9359 2.00000 25 -19.8800 2.00000 26 -19.8593 2.00000 27 -19.8454 2.00000 28 -19.8409 2.00000 29 -19.7473 2.00000 30 -19.7445 2.00000 31 -19.7162 2.00000 32 -19.6956 2.00000 33 -19.6949 2.00000 34 -19.6926 2.00000 35 -19.6892 2.00000 36 -19.6666 2.00000 37 -19.4425 2.00000 38 -19.4171 2.00000 39 -19.3951 2.00000 40 -19.3894 2.00000 41 -19.3513 2.00000 42 -19.3322 2.00000 43 -19.3201 2.00000 44 -19.3151 2.00000 45 -19.2976 2.00000 46 -19.2921 2.00000 47 -19.2662 2.00000 48 -19.2323 2.00000 49 -19.2096 2.00000 50 -19.1913 2.00000 51 -19.1344 2.00000 52 -19.1095 2.00000 53 -19.1036 2.00000 54 -19.0955 2.00000 55 -19.0526 2.00000 56 -19.0498 2.00000 57 -19.0479 2.00000 58 -19.0322 2.00000 59 -18.9969 2.00000 60 -18.9776 2.00000 61 -18.9407 2.00000 62 -18.9181 2.00000 63 -13.5491 2.00000 64 -13.5478 2.00000 65 -13.0066 2.00000 66 -13.0016 2.00000 67 -12.9499 2.00000 68 -12.9479 2.00000 69 -12.8730 2.00000 70 -12.8692 2.00000 71 -11.7669 2.00000 72 -11.7665 2.00000 73 -11.7665 2.00000 74 -11.7658 2.00000 75 -11.7412 2.00000 76 -11.7409 2.00000 77 -11.4488 2.00000 78 -11.4449 2.00000 79 -11.4180 2.00000 80 -11.4150 2.00000 81 -11.4146 2.00000 82 -11.4104 2.00000 83 -11.3964 2.00000 84 -11.3926 2.00000 85 -11.3679 2.00000 86 -11.3661 2.00000 87 -11.3396 2.00000 88 -11.3352 2.00000 89 -11.3134 2.00000 90 -11.3101 2.00000 91 -11.3096 2.00000 92 -11.3081 2.00000 93 -11.2980 2.00000 94 -11.2962 2.00000 95 -9.6249 2.00000 96 -9.4504 2.00000 97 -9.4106 2.00000 98 -9.2680 2.00000 99 -9.2528 2.00000 100 -9.0737 2.00000 101 -9.0615 2.00000 102 -8.8350 2.00000 103 -8.1533 2.00000 104 -8.0418 2.00000 105 -7.9699 2.00000 106 -7.9101 2.00000 107 -7.8900 2.00000 108 -7.8582 2.00000 109 -7.8095 2.00000 110 -7.7902 2.00000 111 -7.7501 2.00000 112 -7.6631 2.00000 113 -7.6570 2.00000 114 -7.6436 2.00000 115 -7.6405 2.00000 116 -7.6019 2.00000 117 -7.5726 2.00000 118 -7.5590 2.00000 119 -7.5042 2.00000 120 -7.4821 2.00000 121 -7.4217 2.00000 122 -7.3985 2.00000 123 -7.3576 2.00000 124 -7.2585 2.00000 125 -7.1560 2.00000 126 -7.1444 2.00000 127 -7.1285 2.00000 128 -7.0665 2.00000 129 -6.9839 2.00000 130 -6.9165 2.00000 131 -6.7776 2.00000 132 -6.7747 2.00000 133 -6.7667 2.00000 134 -6.7202 2.00000 135 -6.6832 2.00000 136 -6.6767 2.00000 137 -6.6097 2.00000 138 -6.5753 2.00000 139 -6.5287 2.00000 140 -6.4147 2.00000 141 -6.4103 2.00000 142 -6.3990 2.00000 143 -6.2809 2.00000 144 -6.2646 2.00000 145 -6.1349 2.00000 146 -6.0951 2.00000 147 -5.9128 2.00000 148 -5.9057 2.00000 149 -5.5566 2.00000 150 -5.4569 2.00000 151 -5.4071 2.00000 152 -5.3427 2.00000 153 -5.1342 2.00000 154 -5.1152 2.00000 155 -5.0422 2.00000 156 -5.0367 2.00000 157 -4.9642 2.00000 158 -4.8608 2.00000 159 -4.7955 2.00000 160 -4.7436 2.00000 161 -4.6724 2.00000 162 -4.6253 2.00000 163 -4.6094 2.00000 164 -4.5529 2.00000 165 -4.5231 2.00000 166 -4.5098 2.00000 167 -4.3395 2.00000 168 -4.3072 2.00000 169 -4.0002 2.00000 170 -3.8803 2.00000 171 -3.8544 2.00000 172 -3.8118 2.00000 173 -3.7758 2.00000 174 -3.7699 2.00000 175 -3.6838 2.00000 176 -3.6538 2.00000 177 -3.6380 2.00000 178 -3.5888 2.00000 179 -3.5684 2.00000 180 -3.5573 2.00000 181 -3.4632 2.00000 182 -3.4242 2.00000 183 -3.4104 2.00000 184 -3.3919 2.00000 185 -3.3579 2.00000 186 -3.3394 2.00000 187 -3.3239 2.00000 188 -3.3013 2.00000 189 -3.2758 2.00000 190 -3.2557 2.00000 191 -3.2150 2.00000 192 -3.1768 2.00000 193 -3.1434 2.00000 194 -3.1042 2.00000 195 -3.0720 2.00000 196 -3.0427 2.00000 197 -3.0290 2.00000 198 -2.9817 2.00000 199 -2.9684 2.00000 200 -2.8986 2.00000 201 -2.8776 2.00000 202 -2.8265 2.00000 203 -2.7705 2.00000 204 -2.7654 2.00000 205 -2.7623 2.00000 206 -2.7297 2.00000 207 -2.7261 2.00000 208 -2.6815 2.00000 209 -2.5990 2.00000 210 -2.5507 2.00000 211 -2.4915 2.00000 212 -2.4502 2.00000 213 -2.4031 2.00000 214 -2.3984 2.00000 215 -2.3871 2.00000 216 -2.3567 2.00000 217 -2.3539 2.00000 218 -2.2662 2.00000 219 -2.2577 2.00000 220 -2.2022 2.00000 221 -2.1100 2.00000 222 -2.1070 2.00000 223 -2.1025 2.00000 224 -1.9913 2.00000 225 -1.9890 2.00000 226 -1.9755 2.00000 227 -1.9504 2.00000 228 -1.9304 2.00000 229 -1.7157 2.00000 230 -1.7083 2.00000 231 -1.7011 2.00000 232 -1.6853 2.00000 233 -1.6783 2.00000 234 -1.6310 2.00000 235 -1.5815 2.00000 236 -1.5768 2.00000 237 -1.4709 2.00000 238 -1.4683 2.00000 239 -1.4582 2.00000 240 -1.3939 2.00000 241 -1.3753 2.00000 242 -1.3320 2.00000 243 -1.3273 2.00000 244 -1.3220 2.00000 245 -1.2920 2.00000 246 -1.2876 2.00000 247 -1.2415 2.00000 248 -1.2266 2.00000 249 -1.2203 2.00000 250 -1.1940 2.00000 251 -1.1770 2.00000 252 -1.1497 2.00000 253 -1.1483 2.00000 254 -1.1315 2.00000 255 -1.0978 2.00000 256 -1.0785 2.00000 257 -1.0767 2.00000 258 -1.0710 2.00000 259 -1.0557 2.00000 260 -1.0499 2.00000 261 -1.0387 2.00000 262 -1.0338 2.00000 263 -0.9929 2.00000 264 -0.9789 2.00000 265 -0.9749 2.00000 266 -0.9632 2.00000 267 -0.9582 2.00000 268 -0.9254 2.00000 269 -0.9016 2.00000 270 -0.8888 2.00000 271 -0.8850 2.00000 272 -0.8671 2.00000 273 -0.8405 2.00000 274 -0.8122 2.00000 275 -0.7544 2.00000 276 -0.7428 2.00000 277 -0.7232 2.00000 278 -0.6961 2.00000 279 -0.5366 2.00000 280 -0.5226 2.00000 281 4.9556 0.00000 282 5.1210 0.00000 283 5.2060 0.00000 284 5.7251 0.00000 285 6.3119 0.00000 286 6.3705 0.00000 287 6.5907 0.00000 288 6.6565 0.00000 289 6.7483 0.00000 290 6.8281 0.00000 291 6.8441 0.00000 292 6.8932 0.00000 293 7.0118 0.00000 294 7.1165 0.00000 295 7.1188 0.00000 296 7.1310 0.00000 297 7.1594 0.00000 298 7.2221 0.00000 299 7.2472 0.00000 300 7.2939 0.00000 301 7.3479 0.00000 302 7.4895 0.00000 303 7.5106 0.00000 304 7.5447 0.00000 305 7.5901 0.00000 306 7.6280 0.00000 307 7.6433 0.00000 308 7.6663 0.00000 309 7.6720 0.00000 310 7.6866 0.00000 311 7.7631 0.00000 312 7.7656 0.00000 313 7.7809 0.00000 314 7.8254 0.00000 315 7.8265 0.00000 316 7.8796 0.00000 317 7.9072 0.00000 318 7.9111 0.00000 319 7.9113 0.00000 320 8.0172 0.00000 321 8.0243 0.00000 322 8.0552 0.00000 323 8.1601 0.00000 324 8.1988 0.00000 325 8.2113 0.00000 326 8.2251 0.00000 327 8.2438 0.00000 328 8.2581 0.00000 329 8.3496 0.00000 330 8.3809 0.00000 331 8.4014 0.00000 332 8.4389 0.00000 333 8.4544 0.00000 334 8.4942 0.00000 335 8.5004 0.00000 336 8.5028 0.00000 337 8.5473 0.00000 338 8.5509 0.00000 339 8.6100 0.00000 340 8.6210 0.00000 341 8.6574 0.00000 342 8.6575 0.00000 343 8.6882 0.00000 344 8.7941 0.00000 345 8.7970 0.00000 346 8.7985 0.00000 347 8.8028 0.00000 348 8.8363 0.00000 349 8.8717 0.00000 350 8.9469 0.00000 351 8.9696 0.00000 352 8.9700 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2674 2.00000 2 -28.2674 2.00000 3 -27.9155 2.00000 4 -27.9154 2.00000 5 -27.8262 2.00000 6 -27.8262 2.00000 7 -27.8201 2.00000 8 -27.8200 2.00000 9 -23.5752 2.00000 10 -23.5665 2.00000 11 -23.5105 2.00000 12 -23.5076 2.00000 13 -23.2900 2.00000 14 -23.2843 2.00000 15 -23.2297 2.00000 16 -23.2251 2.00000 17 -20.1229 2.00000 18 -20.0922 2.00000 19 -20.0668 2.00000 20 -20.0178 2.00000 21 -19.9610 2.00000 22 -19.9462 2.00000 23 -19.9317 2.00000 24 -19.9307 2.00000 25 -19.8730 2.00000 26 -19.8665 2.00000 27 -19.8419 2.00000 28 -19.8402 2.00000 29 -19.7473 2.00000 30 -19.7443 2.00000 31 -19.7143 2.00000 32 -19.7112 2.00000 33 -19.6991 2.00000 34 -19.6906 2.00000 35 -19.6885 2.00000 36 -19.6565 2.00000 37 -19.4393 2.00000 38 -19.4192 2.00000 39 -19.3898 2.00000 40 -19.3895 2.00000 41 -19.3428 2.00000 42 -19.3407 2.00000 43 -19.3198 2.00000 44 -19.3156 2.00000 45 -19.2968 2.00000 46 -19.2908 2.00000 47 -19.2540 2.00000 48 -19.2406 2.00000 49 -19.2239 2.00000 50 -19.1836 2.00000 51 -19.1327 2.00000 52 -19.1120 2.00000 53 -19.1055 2.00000 54 -19.0957 2.00000 55 -19.0516 2.00000 56 -19.0513 2.00000 57 -19.0512 2.00000 58 -19.0335 2.00000 59 -18.9960 2.00000 60 -18.9775 2.00000 61 -18.9409 2.00000 62 -18.9179 2.00000 63 -13.5511 2.00000 64 -13.5506 2.00000 65 -13.0083 2.00000 66 -13.0030 2.00000 67 -12.9425 2.00000 68 -12.9414 2.00000 69 -12.8732 2.00000 70 -12.8686 2.00000 71 -11.7677 2.00000 72 -11.7670 2.00000 73 -11.7664 2.00000 74 -11.7662 2.00000 75 -11.7434 2.00000 76 -11.7428 2.00000 77 -11.4492 2.00000 78 -11.4449 2.00000 79 -11.4190 2.00000 80 -11.4146 2.00000 81 -11.4143 2.00000 82 -11.4109 2.00000 83 -11.3968 2.00000 84 -11.3937 2.00000 85 -11.3682 2.00000 86 -11.3652 2.00000 87 -11.3397 2.00000 88 -11.3354 2.00000 89 -11.3122 2.00000 90 -11.3105 2.00000 91 -11.3103 2.00000 92 -11.3084 2.00000 93 -11.2982 2.00000 94 -11.2959 2.00000 95 -9.5810 2.00000 96 -9.3954 2.00000 97 -9.3742 2.00000 98 -9.3138 2.00000 99 -9.2039 2.00000 100 -9.1131 2.00000 101 -9.0958 2.00000 102 -8.9361 2.00000 103 -8.1173 2.00000 104 -8.0954 2.00000 105 -8.0341 2.00000 106 -7.8970 2.00000 107 -7.8853 2.00000 108 -7.8681 2.00000 109 -7.7895 2.00000 110 -7.7647 2.00000 111 -7.7467 2.00000 112 -7.6949 2.00000 113 -7.6680 2.00000 114 -7.6546 2.00000 115 -7.6391 2.00000 116 -7.6001 2.00000 117 -7.5787 2.00000 118 -7.5398 2.00000 119 -7.4875 2.00000 120 -7.4840 2.00000 121 -7.4585 2.00000 122 -7.3445 2.00000 123 -7.3414 2.00000 124 -7.2593 2.00000 125 -7.2329 2.00000 126 -7.1408 2.00000 127 -7.0545 2.00000 128 -7.0394 2.00000 129 -6.8964 2.00000 130 -6.8953 2.00000 131 -6.8500 2.00000 132 -6.8047 2.00000 133 -6.7330 2.00000 134 -6.7295 2.00000 135 -6.7031 2.00000 136 -6.6757 2.00000 137 -6.5604 2.00000 138 -6.5304 2.00000 139 -6.5051 2.00000 140 -6.4631 2.00000 141 -6.4455 2.00000 142 -6.3371 2.00000 143 -6.3337 2.00000 144 -6.3024 2.00000 145 -6.1206 2.00000 146 -6.1098 2.00000 147 -5.9240 2.00000 148 -5.8858 2.00000 149 -5.5437 2.00000 150 -5.4757 2.00000 151 -5.3508 2.00000 152 -5.3283 2.00000 153 -5.1662 2.00000 154 -5.1006 2.00000 155 -5.0551 2.00000 156 -5.0362 2.00000 157 -4.9931 2.00000 158 -4.8461 2.00000 159 -4.7541 2.00000 160 -4.7183 2.00000 161 -4.7089 2.00000 162 -4.6667 2.00000 163 -4.6390 2.00000 164 -4.5457 2.00000 165 -4.4878 2.00000 166 -4.4521 2.00000 167 -4.4174 2.00000 168 -4.3898 2.00000 169 -3.9601 2.00000 170 -3.9425 2.00000 171 -3.8885 2.00000 172 -3.7865 2.00000 173 -3.7595 2.00000 174 -3.7374 2.00000 175 -3.6496 2.00000 176 -3.6412 2.00000 177 -3.5618 2.00000 178 -3.5011 2.00000 179 -3.4946 2.00000 180 -3.4830 2.00000 181 -3.4791 2.00000 182 -3.4063 2.00000 183 -3.3808 2.00000 184 -3.3720 2.00000 185 -3.3485 2.00000 186 -3.3371 2.00000 187 -3.3069 2.00000 188 -3.2894 2.00000 189 -3.2882 2.00000 190 -3.2419 2.00000 191 -3.2341 2.00000 192 -3.2144 2.00000 193 -3.1816 2.00000 194 -3.1276 2.00000 195 -3.1116 2.00000 196 -3.0712 2.00000 197 -3.0486 2.00000 198 -3.0382 2.00000 199 -2.9777 2.00000 200 -2.9543 2.00000 201 -2.9040 2.00000 202 -2.8286 2.00000 203 -2.8207 2.00000 204 -2.8094 2.00000 205 -2.7940 2.00000 206 -2.7857 2.00000 207 -2.7221 2.00000 208 -2.7067 2.00000 209 -2.5758 2.00000 210 -2.5596 2.00000 211 -2.4748 2.00000 212 -2.4329 2.00000 213 -2.4262 2.00000 214 -2.4032 2.00000 215 -2.3744 2.00000 216 -2.3624 2.00000 217 -2.3256 2.00000 218 -2.2009 2.00000 219 -2.1914 2.00000 220 -2.1724 2.00000 221 -2.1267 2.00000 222 -2.1076 2.00000 223 -2.0649 2.00000 224 -1.9867 2.00000 225 -1.9668 2.00000 226 -1.9645 2.00000 227 -1.9637 2.00000 228 -1.9543 2.00000 229 -1.6991 2.00000 230 -1.6875 2.00000 231 -1.6869 2.00000 232 -1.6848 2.00000 233 -1.6720 2.00000 234 -1.6547 2.00000 235 -1.6028 2.00000 236 -1.5922 2.00000 237 -1.4984 2.00000 238 -1.4597 2.00000 239 -1.4526 2.00000 240 -1.3739 2.00000 241 -1.3564 2.00000 242 -1.3403 2.00000 243 -1.3295 2.00000 244 -1.3092 2.00000 245 -1.3052 2.00000 246 -1.2744 2.00000 247 -1.2378 2.00000 248 -1.2318 2.00000 249 -1.2277 2.00000 250 -1.1840 2.00000 251 -1.1683 2.00000 252 -1.1410 2.00000 253 -1.1392 2.00000 254 -1.1183 2.00000 255 -1.1095 2.00000 256 -1.0954 2.00000 257 -1.0850 2.00000 258 -1.0827 2.00000 259 -1.0745 2.00000 260 -1.0443 2.00000 261 -1.0343 2.00000 262 -1.0249 2.00000 263 -1.0105 2.00000 264 -1.0036 2.00000 265 -0.9938 2.00000 266 -0.9888 2.00000 267 -0.9459 2.00000 268 -0.9338 2.00000 269 -0.9299 2.00000 270 -0.8962 2.00000 271 -0.8873 2.00000 272 -0.8466 2.00000 273 -0.8407 2.00000 274 -0.8329 2.00000 275 -0.7699 2.00000 276 -0.7345 2.00000 277 -0.7326 2.00000 278 -0.7229 2.00000 279 -0.5345 2.00000 280 -0.5141 2.00000 281 4.9771 0.00000 282 5.2021 0.00000 283 5.9458 0.00000 284 5.9813 0.00000 285 6.0627 0.00000 286 6.1907 0.00000 287 6.3217 0.00000 288 6.5273 0.00000 289 6.5277 0.00000 290 6.5903 0.00000 291 6.7913 0.00000 292 6.8065 0.00000 293 6.8382 0.00000 294 6.9311 0.00000 295 7.0549 0.00000 296 7.0863 0.00000 297 7.1358 0.00000 298 7.1628 0.00000 299 7.1803 0.00000 300 7.3287 0.00000 301 7.3729 0.00000 302 7.4187 0.00000 303 7.4719 0.00000 304 7.5295 0.00000 305 7.5760 0.00000 306 7.5836 0.00000 307 7.6346 0.00000 308 7.6537 0.00000 309 7.7232 0.00000 310 7.7968 0.00000 311 7.8117 0.00000 312 7.8182 0.00000 313 7.8336 0.00000 314 7.8527 0.00000 315 7.8717 0.00000 316 7.9161 0.00000 317 7.9878 0.00000 318 8.0249 0.00000 319 8.0384 0.00000 320 8.0723 0.00000 321 8.1208 0.00000 322 8.1448 0.00000 323 8.1670 0.00000 324 8.1714 0.00000 325 8.2632 0.00000 326 8.2655 0.00000 327 8.2879 0.00000 328 8.3457 0.00000 329 8.3473 0.00000 330 8.3561 0.00000 331 8.3651 0.00000 332 8.4762 0.00000 333 8.5118 0.00000 334 8.5203 0.00000 335 8.5410 0.00000 336 8.5753 0.00000 337 8.5827 0.00000 338 8.6366 0.00000 339 8.6378 0.00000 340 8.6645 0.00000 341 8.6704 0.00000 342 8.7141 0.00000 343 8.7198 0.00000 344 8.7377 0.00000 345 8.8317 0.00000 346 8.8453 0.00000 347 8.8526 0.00000 348 8.8693 0.00000 349 8.9067 0.00000 350 8.9094 0.00000 351 8.9793 0.00000 352 8.9926 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2674 2.00000 2 -28.2674 2.00000 3 -27.9154 2.00000 4 -27.9154 2.00000 5 -27.8262 2.00000 6 -27.8262 2.00000 7 -27.8201 2.00000 8 -27.8201 2.00000 9 -23.5745 2.00000 10 -23.5672 2.00000 11 -23.5113 2.00000 12 -23.5068 2.00000 13 -23.2904 2.00000 14 -23.2839 2.00000 15 -23.2292 2.00000 16 -23.2256 2.00000 17 -20.1227 2.00000 18 -20.0922 2.00000 19 -20.0672 2.00000 20 -20.0179 2.00000 21 -19.9583 2.00000 22 -19.9449 2.00000 23 -19.9338 2.00000 24 -19.9330 2.00000 25 -19.8698 2.00000 26 -19.8667 2.00000 27 -19.8425 2.00000 28 -19.8423 2.00000 29 -19.7460 2.00000 30 -19.7459 2.00000 31 -19.7175 2.00000 32 -19.7086 2.00000 33 -19.6947 2.00000 34 -19.6929 2.00000 35 -19.6899 2.00000 36 -19.6560 2.00000 37 -19.4376 2.00000 38 -19.4192 2.00000 39 -19.3924 2.00000 40 -19.3894 2.00000 41 -19.3468 2.00000 42 -19.3365 2.00000 43 -19.3180 2.00000 44 -19.3178 2.00000 45 -19.2963 2.00000 46 -19.2901 2.00000 47 -19.2600 2.00000 48 -19.2362 2.00000 49 -19.2170 2.00000 50 -19.1890 2.00000 51 -19.1332 2.00000 52 -19.1117 2.00000 53 -19.1059 2.00000 54 -19.0952 2.00000 55 -19.0527 2.00000 56 -19.0516 2.00000 57 -19.0502 2.00000 58 -19.0329 2.00000 59 -18.9962 2.00000 60 -18.9773 2.00000 61 -18.9408 2.00000 62 -18.9181 2.00000 63 -13.5509 2.00000 64 -13.5507 2.00000 65 -13.0059 2.00000 66 -13.0056 2.00000 67 -12.9421 2.00000 68 -12.9417 2.00000 69 -12.8708 2.00000 70 -12.8707 2.00000 71 -11.7675 2.00000 72 -11.7672 2.00000 73 -11.7664 2.00000 74 -11.7663 2.00000 75 -11.7432 2.00000 76 -11.7430 2.00000 77 -11.4474 2.00000 78 -11.4473 2.00000 79 -11.4189 2.00000 80 -11.4187 2.00000 81 -11.4097 2.00000 82 -11.4096 2.00000 83 -11.3966 2.00000 84 -11.3963 2.00000 85 -11.3665 2.00000 86 -11.3665 2.00000 87 -11.3376 2.00000 88 -11.3375 2.00000 89 -11.3114 2.00000 90 -11.3111 2.00000 91 -11.3098 2.00000 92 -11.3096 2.00000 93 -11.2970 2.00000 94 -11.2969 2.00000 95 -9.5809 2.00000 96 -9.3949 2.00000 97 -9.3734 2.00000 98 -9.3068 2.00000 99 -9.2056 2.00000 100 -9.1216 2.00000 101 -9.0983 2.00000 102 -8.9312 2.00000 103 -8.1175 2.00000 104 -8.0936 2.00000 105 -8.0361 2.00000 106 -7.9024 2.00000 107 -7.8910 2.00000 108 -7.8428 2.00000 109 -7.7922 2.00000 110 -7.7639 2.00000 111 -7.7467 2.00000 112 -7.7452 2.00000 113 -7.6791 2.00000 114 -7.6270 2.00000 115 -7.6124 2.00000 116 -7.5845 2.00000 117 -7.5691 2.00000 118 -7.5651 2.00000 119 -7.4931 2.00000 120 -7.4758 2.00000 121 -7.4477 2.00000 122 -7.3529 2.00000 123 -7.3456 2.00000 124 -7.2596 2.00000 125 -7.2436 2.00000 126 -7.1329 2.00000 127 -7.0563 2.00000 128 -7.0368 2.00000 129 -6.9122 2.00000 130 -6.8797 2.00000 131 -6.8482 2.00000 132 -6.8157 2.00000 133 -6.7386 2.00000 134 -6.7107 2.00000 135 -6.7068 2.00000 136 -6.7007 2.00000 137 -6.5471 2.00000 138 -6.5105 2.00000 139 -6.4930 2.00000 140 -6.4848 2.00000 141 -6.4415 2.00000 142 -6.3373 2.00000 143 -6.3230 2.00000 144 -6.3200 2.00000 145 -6.1212 2.00000 146 -6.1078 2.00000 147 -5.9144 2.00000 148 -5.8961 2.00000 149 -5.5205 2.00000 150 -5.4857 2.00000 151 -5.3531 2.00000 152 -5.3484 2.00000 153 -5.1318 2.00000 154 -5.1264 2.00000 155 -5.0751 2.00000 156 -5.0370 2.00000 157 -4.9227 2.00000 158 -4.9082 2.00000 159 -4.7264 2.00000 160 -4.7139 2.00000 161 -4.7049 2.00000 162 -4.6817 2.00000 163 -4.6032 2.00000 164 -4.5955 2.00000 165 -4.4872 2.00000 166 -4.4572 2.00000 167 -4.4228 2.00000 168 -4.3854 2.00000 169 -3.9639 2.00000 170 -3.9506 2.00000 171 -3.8764 2.00000 172 -3.7669 2.00000 173 -3.7617 2.00000 174 -3.7459 2.00000 175 -3.6569 2.00000 176 -3.6317 2.00000 177 -3.5509 2.00000 178 -3.5088 2.00000 179 -3.5008 2.00000 180 -3.4925 2.00000 181 -3.4874 2.00000 182 -3.3929 2.00000 183 -3.3813 2.00000 184 -3.3797 2.00000 185 -3.3545 2.00000 186 -3.3221 2.00000 187 -3.3203 2.00000 188 -3.2901 2.00000 189 -3.2660 2.00000 190 -3.2426 2.00000 191 -3.2297 2.00000 192 -3.2077 2.00000 193 -3.1926 2.00000 194 -3.1035 2.00000 195 -3.1018 2.00000 196 -3.0922 2.00000 197 -3.0364 2.00000 198 -3.0251 2.00000 199 -2.9620 2.00000 200 -2.9576 2.00000 201 -2.9000 2.00000 202 -2.8926 2.00000 203 -2.8280 2.00000 204 -2.8095 2.00000 205 -2.7904 2.00000 206 -2.7658 2.00000 207 -2.7276 2.00000 208 -2.7168 2.00000 209 -2.5691 2.00000 210 -2.5406 2.00000 211 -2.4693 2.00000 212 -2.4432 2.00000 213 -2.4146 2.00000 214 -2.4058 2.00000 215 -2.3808 2.00000 216 -2.3526 2.00000 217 -2.3316 2.00000 218 -2.2247 2.00000 219 -2.2022 2.00000 220 -2.1488 2.00000 221 -2.1188 2.00000 222 -2.1105 2.00000 223 -2.0713 2.00000 224 -1.9833 2.00000 225 -1.9814 2.00000 226 -1.9759 2.00000 227 -1.9687 2.00000 228 -1.9458 2.00000 229 -1.7057 2.00000 230 -1.6859 2.00000 231 -1.6790 2.00000 232 -1.6762 2.00000 233 -1.6716 2.00000 234 -1.6503 2.00000 235 -1.6094 2.00000 236 -1.5773 2.00000 237 -1.5081 2.00000 238 -1.4579 2.00000 239 -1.4544 2.00000 240 -1.3755 2.00000 241 -1.3581 2.00000 242 -1.3390 2.00000 243 -1.3262 2.00000 244 -1.3114 2.00000 245 -1.2998 2.00000 246 -1.2757 2.00000 247 -1.2680 2.00000 248 -1.2283 2.00000 249 -1.2037 2.00000 250 -1.1795 2.00000 251 -1.1739 2.00000 252 -1.1611 2.00000 253 -1.1475 2.00000 254 -1.1373 2.00000 255 -1.1274 2.00000 256 -1.0886 2.00000 257 -1.0805 2.00000 258 -1.0551 2.00000 259 -1.0460 2.00000 260 -1.0402 2.00000 261 -1.0165 2.00000 262 -1.0046 2.00000 263 -0.9977 2.00000 264 -0.9961 2.00000 265 -0.9934 2.00000 266 -0.9809 2.00000 267 -0.9785 2.00000 268 -0.9579 2.00000 269 -0.9167 2.00000 270 -0.9047 2.00000 271 -0.8800 2.00000 272 -0.8756 2.00000 273 -0.8353 2.00000 274 -0.8353 2.00000 275 -0.7984 2.00000 276 -0.7417 2.00000 277 -0.7278 2.00000 278 -0.6847 2.00000 279 -0.5362 2.00000 280 -0.5275 2.00000 281 5.1501 0.00000 282 5.4595 0.00000 283 5.5166 0.00000 284 5.5994 0.00000 285 6.1211 0.00000 286 6.1818 0.00000 287 6.3621 0.00000 288 6.5021 0.00000 289 6.5222 0.00000 290 6.6458 0.00000 291 6.8303 0.00000 292 6.8462 0.00000 293 6.9551 0.00000 294 7.0843 0.00000 295 7.0994 0.00000 296 7.1170 0.00000 297 7.1568 0.00000 298 7.2439 0.00000 299 7.2725 0.00000 300 7.2862 0.00000 301 7.3830 0.00000 302 7.4073 0.00000 303 7.4203 0.00000 304 7.5638 0.00000 305 7.5647 0.00000 306 7.5953 0.00000 307 7.6495 0.00000 308 7.6619 0.00000 309 7.6754 0.00000 310 7.7123 0.00000 311 7.7748 0.00000 312 7.8201 0.00000 313 7.8224 0.00000 314 7.8564 0.00000 315 7.8994 0.00000 316 7.9369 0.00000 317 7.9513 0.00000 318 7.9635 0.00000 319 8.0254 0.00000 320 8.0506 0.00000 321 8.0894 0.00000 322 8.1509 0.00000 323 8.1890 0.00000 324 8.1949 0.00000 325 8.2208 0.00000 326 8.2418 0.00000 327 8.2749 0.00000 328 8.2864 0.00000 329 8.3416 0.00000 330 8.3656 0.00000 331 8.3916 0.00000 332 8.3959 0.00000 333 8.4101 0.00000 334 8.4923 0.00000 335 8.5212 0.00000 336 8.5599 0.00000 337 8.5820 0.00000 338 8.5998 0.00000 339 8.6139 0.00000 340 8.6773 0.00000 341 8.7042 0.00000 342 8.7405 0.00000 343 8.7839 0.00000 344 8.8240 0.00000 345 8.8347 0.00000 346 8.8632 0.00000 347 8.8865 0.00000 348 8.9088 0.00000 349 8.9209 0.00000 350 8.9580 0.00000 351 8.9841 0.00000 352 9.0149 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2674 2.00000 2 -28.2674 2.00000 3 -27.9154 2.00000 4 -27.9154 2.00000 5 -27.8262 2.00000 6 -27.8262 2.00000 7 -27.8201 2.00000 8 -27.8200 2.00000 9 -23.5737 2.00000 10 -23.5680 2.00000 11 -23.5121 2.00000 12 -23.5060 2.00000 13 -23.2908 2.00000 14 -23.2834 2.00000 15 -23.2288 2.00000 16 -23.2260 2.00000 17 -20.1228 2.00000 18 -20.0924 2.00000 19 -20.0670 2.00000 20 -20.0168 2.00000 21 -19.9556 2.00000 22 -19.9459 2.00000 23 -19.9387 2.00000 24 -19.9320 2.00000 25 -19.8671 2.00000 26 -19.8662 2.00000 27 -19.8439 2.00000 28 -19.8429 2.00000 29 -19.7475 2.00000 30 -19.7445 2.00000 31 -19.7195 2.00000 32 -19.7054 2.00000 33 -19.6950 2.00000 34 -19.6927 2.00000 35 -19.6915 2.00000 36 -19.6553 2.00000 37 -19.4358 2.00000 38 -19.4193 2.00000 39 -19.3945 2.00000 40 -19.3892 2.00000 41 -19.3515 2.00000 42 -19.3323 2.00000 43 -19.3200 2.00000 44 -19.3158 2.00000 45 -19.2959 2.00000 46 -19.2895 2.00000 47 -19.2657 2.00000 48 -19.2290 2.00000 49 -19.2143 2.00000 50 -19.1924 2.00000 51 -19.1339 2.00000 52 -19.1119 2.00000 53 -19.1063 2.00000 54 -19.0952 2.00000 55 -19.0532 2.00000 56 -19.0526 2.00000 57 -19.0490 2.00000 58 -19.0322 2.00000 59 -18.9963 2.00000 60 -18.9771 2.00000 61 -18.9407 2.00000 62 -18.9184 2.00000 63 -13.5513 2.00000 64 -13.5504 2.00000 65 -13.0080 2.00000 66 -13.0033 2.00000 67 -12.9429 2.00000 68 -12.9408 2.00000 69 -12.8732 2.00000 70 -12.8683 2.00000 71 -11.7683 2.00000 72 -11.7669 2.00000 73 -11.7667 2.00000 74 -11.7656 2.00000 75 -11.7433 2.00000 76 -11.7430 2.00000 77 -11.4491 2.00000 78 -11.4451 2.00000 79 -11.4187 2.00000 80 -11.4152 2.00000 81 -11.4148 2.00000 82 -11.4104 2.00000 83 -11.3977 2.00000 84 -11.3932 2.00000 85 -11.3678 2.00000 86 -11.3660 2.00000 87 -11.3400 2.00000 88 -11.3351 2.00000 89 -11.3124 2.00000 90 -11.3111 2.00000 91 -11.3099 2.00000 92 -11.3081 2.00000 93 -11.2983 2.00000 94 -11.2958 2.00000 95 -9.5805 2.00000 96 -9.3942 2.00000 97 -9.3727 2.00000 98 -9.2990 2.00000 99 -9.2097 2.00000 100 -9.1249 2.00000 101 -9.1050 2.00000 102 -8.9264 2.00000 103 -8.1186 2.00000 104 -8.0925 2.00000 105 -8.0375 2.00000 106 -7.9113 2.00000 107 -7.8767 2.00000 108 -7.8441 2.00000 109 -7.7987 2.00000 110 -7.7922 2.00000 111 -7.7412 2.00000 112 -7.6926 2.00000 113 -7.6844 2.00000 114 -7.6528 2.00000 115 -7.6258 2.00000 116 -7.5888 2.00000 117 -7.5668 2.00000 118 -7.5236 2.00000 119 -7.4962 2.00000 120 -7.4780 2.00000 121 -7.4481 2.00000 122 -7.3751 2.00000 123 -7.3405 2.00000 124 -7.2771 2.00000 125 -7.2295 2.00000 126 -7.1245 2.00000 127 -7.0555 2.00000 128 -7.0235 2.00000 129 -6.9128 2.00000 130 -6.9053 2.00000 131 -6.8425 2.00000 132 -6.7813 2.00000 133 -6.7737 2.00000 134 -6.7631 2.00000 135 -6.6952 2.00000 136 -6.6700 2.00000 137 -6.5256 2.00000 138 -6.5079 2.00000 139 -6.4926 2.00000 140 -6.4912 2.00000 141 -6.4409 2.00000 142 -6.3454 2.00000 143 -6.3361 2.00000 144 -6.3024 2.00000 145 -6.1343 2.00000 146 -6.0913 2.00000 147 -5.9083 2.00000 148 -5.9077 2.00000 149 -5.5376 2.00000 150 -5.4285 2.00000 151 -5.3887 2.00000 152 -5.3455 2.00000 153 -5.1491 2.00000 154 -5.1155 2.00000 155 -5.0798 2.00000 156 -5.0290 2.00000 157 -4.9824 2.00000 158 -4.8415 2.00000 159 -4.7240 2.00000 160 -4.7085 2.00000 161 -4.7040 2.00000 162 -4.6905 2.00000 163 -4.6411 2.00000 164 -4.5759 2.00000 165 -4.4805 2.00000 166 -4.4644 2.00000 167 -4.4218 2.00000 168 -4.3896 2.00000 169 -3.9640 2.00000 170 -3.9431 2.00000 171 -3.8922 2.00000 172 -3.7815 2.00000 173 -3.7605 2.00000 174 -3.7181 2.00000 175 -3.6446 2.00000 176 -3.6176 2.00000 177 -3.5361 2.00000 178 -3.5309 2.00000 179 -3.5167 2.00000 180 -3.5011 2.00000 181 -3.4643 2.00000 182 -3.4239 2.00000 183 -3.3950 2.00000 184 -3.3617 2.00000 185 -3.3220 2.00000 186 -3.3181 2.00000 187 -3.3146 2.00000 188 -3.2831 2.00000 189 -3.2675 2.00000 190 -3.2438 2.00000 191 -3.2403 2.00000 192 -3.2038 2.00000 193 -3.1945 2.00000 194 -3.1246 2.00000 195 -3.1188 2.00000 196 -3.1023 2.00000 197 -3.0342 2.00000 198 -3.0021 2.00000 199 -2.9755 2.00000 200 -2.9434 2.00000 201 -2.8893 2.00000 202 -2.8847 2.00000 203 -2.8397 2.00000 204 -2.8156 2.00000 205 -2.7904 2.00000 206 -2.7451 2.00000 207 -2.7242 2.00000 208 -2.7112 2.00000 209 -2.6048 2.00000 210 -2.5228 2.00000 211 -2.4640 2.00000 212 -2.4494 2.00000 213 -2.4209 2.00000 214 -2.3895 2.00000 215 -2.3796 2.00000 216 -2.3598 2.00000 217 -2.3333 2.00000 218 -2.2102 2.00000 219 -2.1965 2.00000 220 -2.1605 2.00000 221 -2.1273 2.00000 222 -2.1212 2.00000 223 -2.0737 2.00000 224 -2.0066 2.00000 225 -1.9750 2.00000 226 -1.9665 2.00000 227 -1.9610 2.00000 228 -1.9606 2.00000 229 -1.7015 2.00000 230 -1.6913 2.00000 231 -1.6767 2.00000 232 -1.6721 2.00000 233 -1.6605 2.00000 234 -1.6521 2.00000 235 -1.6009 2.00000 236 -1.5766 2.00000 237 -1.4963 2.00000 238 -1.4625 2.00000 239 -1.4516 2.00000 240 -1.4068 2.00000 241 -1.3590 2.00000 242 -1.3427 2.00000 243 -1.3373 2.00000 244 -1.3317 2.00000 245 -1.3082 2.00000 246 -1.2951 2.00000 247 -1.2388 2.00000 248 -1.2334 2.00000 249 -1.1850 2.00000 250 -1.1771 2.00000 251 -1.1695 2.00000 252 -1.1597 2.00000 253 -1.1310 2.00000 254 -1.1077 2.00000 255 -1.0974 2.00000 256 -1.0841 2.00000 257 -1.0778 2.00000 258 -1.0760 2.00000 259 -1.0699 2.00000 260 -1.0513 2.00000 261 -1.0271 2.00000 262 -1.0242 2.00000 263 -1.0061 2.00000 264 -0.9943 2.00000 265 -0.9889 2.00000 266 -0.9716 2.00000 267 -0.9541 2.00000 268 -0.9391 2.00000 269 -0.9189 2.00000 270 -0.9062 2.00000 271 -0.8866 2.00000 272 -0.8781 2.00000 273 -0.8363 2.00000 274 -0.8335 2.00000 275 -0.8141 2.00000 276 -0.7512 2.00000 277 -0.7211 2.00000 278 -0.6902 2.00000 279 -0.5272 2.00000 280 -0.5268 2.00000 281 5.2393 0.00000 282 5.4681 0.00000 283 5.6791 0.00000 284 5.7152 0.00000 285 5.7914 0.00000 286 5.9278 0.00000 287 6.1086 0.00000 288 6.4262 0.00000 289 6.7369 0.00000 290 6.7592 0.00000 291 6.8871 0.00000 292 6.9985 0.00000 293 7.0192 0.00000 294 7.0866 0.00000 295 7.1012 0.00000 296 7.1420 0.00000 297 7.1746 0.00000 298 7.2101 0.00000 299 7.2528 0.00000 300 7.3401 0.00000 301 7.3883 0.00000 302 7.4836 0.00000 303 7.5252 0.00000 304 7.5278 0.00000 305 7.5480 0.00000 306 7.6202 0.00000 307 7.6513 0.00000 308 7.6712 0.00000 309 7.6766 0.00000 310 7.7628 0.00000 311 7.7782 0.00000 312 7.7935 0.00000 313 7.7990 0.00000 314 7.8636 0.00000 315 7.8861 0.00000 316 7.9181 0.00000 317 7.9505 0.00000 318 7.9761 0.00000 319 8.0083 0.00000 320 8.0293 0.00000 321 8.0535 0.00000 322 8.0911 0.00000 323 8.1195 0.00000 324 8.1717 0.00000 325 8.1841 0.00000 326 8.2076 0.00000 327 8.2269 0.00000 328 8.2895 0.00000 329 8.3399 0.00000 330 8.3729 0.00000 331 8.3848 0.00000 332 8.4235 0.00000 333 8.4668 0.00000 334 8.5110 0.00000 335 8.5210 0.00000 336 8.5513 0.00000 337 8.5970 0.00000 338 8.6020 0.00000 339 8.6229 0.00000 340 8.6272 0.00000 341 8.6833 0.00000 342 8.6984 0.00000 343 8.7144 0.00000 344 8.8070 0.00000 345 8.8088 0.00000 346 8.9025 0.00000 347 8.9228 0.00000 348 8.9417 0.00000 349 8.9762 0.00000 350 8.9858 0.00000 351 9.0209 0.00000 352 9.0265 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.087 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.087 -2.118 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.801 -0.000 -0.000 -16.552 -0.000 -0.000 -0.000 -0.001 -0.000 -16.803 0.000 -0.000 -16.555 0.000 -0.001 -0.001 -0.000 0.000 -16.802 -0.000 0.000 -16.553 -0.000 -0.000 -16.552 -0.000 -0.000 -16.301 -0.000 -0.000 -0.000 -0.001 -0.000 -16.555 0.000 -0.000 -16.303 0.000 -0.001 -0.001 -0.000 0.000 -16.553 -0.000 0.000 -16.301 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.021 0.000 0.012 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.066 0.005 0.000 -0.058 0.006 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.181 0.000 0.000 -1.181 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.011 0.066 0.000 3.041 -0.044 0.000 -1.069 0.044 0.000 0.000 0.028 -0.013 -0.004 -0.021 0.005 0.000 -0.044 3.223 0.000 0.044 -1.229 0.000 0.000 -0.015 -0.010 -0.011 0.000 0.000 -1.181 0.000 0.000 1.193 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.012 -0.058 0.000 -1.069 0.044 0.000 1.107 -0.044 0.000 0.000 -0.023 0.014 0.004 0.021 0.006 0.000 0.044 -1.229 0.000 -0.044 1.247 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.015 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.004 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2905593 Edisp (eV): -12.28959 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1125.99923 1125.99923 1125.99923 Ewald -5135.69085 -8212.16509 -7125.34594 0.00001 -0.00013 391.89473 Hartree 6065.21912 3992.69087 4419.93419 0.00001 0.00000 274.13606 E(xc) -2508.44312 -2513.25374 -2509.43115 0.00003 0.00000 1.12925 Local -9182.64672 -4256.32887 -5548.29459 0.00024 0.00002 -648.56980 n-local -683.52369 -693.01882 -683.00802 0.00276 -0.00310 -2.34917 augment 156.79639 170.72949 155.49195 -0.00056 0.00005 -0.42492 Kinetic 10176.26980 10400.03133 10178.12136 0.06528 -0.00066 -16.51492 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99643 -15.00028 -13.69357 0.00000 -0.00000 0.45233 ------------------------------------------------------------------------------------- Total -0.01627 -0.31588 -0.22654 0.00000 0.00000 -0.24643 in kB -0.01700 -0.33003 -0.23668 0.00000 0.00000 -0.25747 external pressure = -0.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1533.51 direct lattice vectors reciprocal lattice vectors 19.923335223 0.000000000 -0.233391357 0.050249591 -0.062279228 0.004882142 9.961667611 8.028358946 -0.116695678 0.000000000 0.124558457 0.000000000 -0.932546867 0.000000000 9.598266484 0.001221869 0.000000000 0.104304194 length of vectors 19.924702204 12.794646804 9.643462198 0.080172059 0.124558457 0.104311351 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.847E-06 0.550E+02 0.125E+03 -.102E-04 -.554E+02 0.466E+00 0.000E+00 0.336E+00 0.228E-04 0.192E-07 0.386E-03 0.125E+03 -.847E-06 -.550E+02 -.125E+03 0.102E-04 0.554E+02 -.466E+00 0.000E+00 -.336E+00 -.228E-04 -.192E-07 -.386E-03 -.141E+03 -.360E-05 0.628E+02 0.141E+03 0.194E-04 -.631E+02 0.559E+00 0.000E+00 0.202E+00 0.235E-02 -.904E-08 0.883E-03 0.141E+03 0.360E-05 -.628E+02 -.141E+03 -.194E-04 0.631E+02 -.559E+00 0.000E+00 -.202E+00 -.235E-02 0.904E-08 -.883E-03 -.340E+02 -.737E+02 -.645E+02 0.335E+02 0.731E+02 0.650E+02 0.528E+00 0.523E+00 -.375E+00 -.155E-03 0.349E-03 0.193E-03 0.340E+02 -.737E+02 0.645E+02 -.335E+02 0.731E+02 -.650E+02 -.528E+00 0.523E+00 0.375E+00 0.155E-03 0.349E-03 -.193E-03 0.340E+02 0.737E+02 0.645E+02 -.335E+02 -.731E+02 -.650E+02 -.528E+00 -.523E+00 0.375E+00 0.155E-03 -.349E-03 -.193E-03 -.340E+02 0.737E+02 -.645E+02 0.335E+02 -.731E+02 0.650E+02 0.528E+00 -.523E+00 -.375E+00 -.155E-03 -.349E-03 0.193E-03 -.792E-12 0.771E-14 -.225E-11 -.119E-13 -.159E-13 0.944E-15 -.258E-24 0.000E+00 0.207E-24 0.978E-12 0.966E-13 0.596E-12 -.488E-13 0.114E-13 0.283E-13 -.305E-14 -.302E-13 -.147E-13 -.142E-24 0.000E+00 0.517E-25 -.677E-12 0.708E-12 0.473E-12 0.302E-14 -.410E-13 -.151E-13 0.217E-13 0.181E-13 0.818E-14 0.103E-24 0.000E+00 -.414E-24 -.324E-12 -.114E-11 0.547E-12 0.989E-12 0.319E-11 0.227E-11 0.316E-13 -.955E-14 -.611E-14 -.129E-24 0.000E+00 0.000E+00 -.822E-12 -.295E-12 0.376E-12 -.886E+00 0.238E+00 0.118E+01 0.887E+00 -.730E-01 -.151E+01 -.195E-01 -.131E+00 0.313E+00 0.107E-03 0.470E-03 0.239E-03 0.886E+00 0.238E+00 -.118E+01 -.887E+00 -.731E-01 0.151E+01 0.195E-01 -.131E+00 -.313E+00 -.107E-03 0.470E-03 -.239E-03 0.886E+00 -.238E+00 -.118E+01 -.887E+00 0.730E-01 0.151E+01 0.195E-01 0.131E+00 -.313E+00 -.107E-03 -.470E-03 -.239E-03 -.886E+00 -.238E+00 0.118E+01 0.887E+00 0.731E-01 -.151E+01 -.195E-01 0.131E+00 0.313E+00 0.107E-03 -.470E-03 0.239E-03 -.532E+02 0.485E+01 -.565E+01 0.523E+02 -.682E+01 0.625E+01 0.945E+00 0.197E+01 -.591E+00 -.496E-03 -.967E-03 0.285E-02 0.532E+02 0.485E+01 0.565E+01 -.523E+02 -.682E+01 -.625E+01 -.945E+00 0.197E+01 0.591E+00 0.496E-03 -.967E-03 -.285E-02 0.532E+02 -.485E+01 0.565E+01 -.523E+02 0.682E+01 -.625E+01 -.945E+00 -.197E+01 0.591E+00 0.496E-03 0.967E-03 -.285E-02 -.532E+02 -.485E+01 -.565E+01 0.523E+02 0.682E+01 0.625E+01 0.945E+00 -.197E+01 -.591E+00 -.496E-03 0.967E-03 0.285E-02 0.526E+02 -.580E+01 0.110E+02 -.552E+02 0.740E+01 -.110E+02 0.256E+01 -.158E+01 -.128E-01 -.236E-02 0.165E-02 -.315E-02 -.526E+02 -.580E+01 -.110E+02 0.552E+02 0.740E+01 0.110E+02 -.256E+01 -.158E+01 0.128E-01 0.236E-02 0.165E-02 0.315E-02 -.526E+02 0.580E+01 -.110E+02 0.552E+02 -.740E+01 0.110E+02 -.256E+01 0.158E+01 0.128E-01 0.236E-02 -.165E-02 0.315E-02 0.526E+02 0.580E+01 0.110E+02 -.552E+02 -.740E+01 -.110E+02 0.256E+01 0.158E+01 -.128E-01 -.236E-02 -.165E-02 -.315E-02 0.101E+02 -.101E-05 -.554E+02 -.105E+02 0.106E-04 0.556E+02 0.352E+00 0.000E+00 -.229E+00 -.257E-04 -.201E-07 0.259E-02 -.101E+02 0.101E-05 0.554E+02 0.105E+02 -.106E-04 -.556E+02 -.352E+00 0.000E+00 0.229E+00 0.257E-04 0.201E-07 -.259E-02 0.374E+02 -.606E-06 0.733E+02 -.380E+02 0.760E-05 -.737E+02 0.579E+00 0.000E+00 0.443E+00 0.366E-02 0.105E-07 0.443E-02 -.374E+02 0.606E-06 -.733E+02 0.380E+02 -.760E-05 0.737E+02 -.579E+00 0.000E+00 -.443E+00 -.366E-02 -.105E-07 -.443E-02 0.212E+02 -.823E+02 0.310E+02 -.214E+02 0.825E+02 -.315E+02 0.253E+00 -.152E+00 0.408E+00 -.921E-03 -.115E-03 -.166E-02 -.212E+02 -.823E+02 -.310E+02 0.214E+02 0.825E+02 0.315E+02 -.253E+00 -.152E+00 -.408E+00 0.921E-03 -.115E-03 0.166E-02 -.212E+02 0.823E+02 -.310E+02 0.214E+02 -.825E+02 0.315E+02 -.253E+00 0.152E+00 -.408E+00 0.921E-03 0.115E-03 0.166E-02 0.212E+02 0.823E+02 0.310E+02 -.214E+02 -.825E+02 -.315E+02 0.253E+00 0.152E+00 0.408E+00 -.921E-03 0.115E-03 -.166E-02 0.231E+02 -.230E+03 0.101E+03 -.330E+02 0.265E+03 -.121E+03 0.996E+01 -.354E+02 0.203E+02 -.161E-03 0.185E-02 -.167E-02 -.231E+02 -.230E+03 -.101E+03 0.330E+02 0.265E+03 0.121E+03 -.996E+01 -.354E+02 -.203E+02 0.161E-03 0.185E-02 0.167E-02 -.231E+02 0.230E+03 -.101E+03 0.330E+02 -.265E+03 0.121E+03 -.996E+01 0.354E+02 -.203E+02 0.161E-03 -.185E-02 0.167E-02 0.231E+02 0.230E+03 0.101E+03 -.330E+02 -.265E+03 -.121E+03 0.996E+01 0.354E+02 0.203E+02 -.161E-03 -.185E-02 -.167E-02 0.111E+02 0.236E+03 0.112E+03 -.196E+02 -.272E+03 -.135E+03 0.857E+01 0.360E+02 0.222E+02 -.270E-03 0.108E-02 0.510E-03 -.111E+02 0.236E+03 -.112E+03 0.196E+02 -.272E+03 0.135E+03 -.857E+01 0.360E+02 -.222E+02 0.270E-03 0.108E-02 -.510E-03 -.111E+02 -.236E+03 -.112E+03 0.196E+02 0.272E+03 0.135E+03 -.857E+01 -.360E+02 -.222E+02 0.270E-03 -.108E-02 -.510E-03 0.111E+02 -.236E+03 0.112E+03 -.196E+02 0.272E+03 -.135E+03 0.857E+01 -.360E+02 0.222E+02 -.270E-03 -.108E-02 0.510E-03 0.364E+02 0.160E+02 -.235E+03 -.507E+02 -.182E+02 0.276E+03 0.143E+02 0.215E+01 -.410E+02 -.535E-03 0.147E-04 0.197E-02 -.364E+02 0.160E+02 0.235E+03 0.507E+02 -.182E+02 -.276E+03 -.143E+02 0.215E+01 0.410E+02 0.535E-03 0.148E-04 -.197E-02 -.364E+02 -.160E+02 0.235E+03 0.507E+02 0.182E+02 -.276E+03 -.143E+02 -.215E+01 0.410E+02 0.535E-03 -.147E-04 -.197E-02 0.364E+02 -.160E+02 -.235E+03 -.507E+02 0.182E+02 0.276E+03 0.143E+02 -.215E+01 -.410E+02 -.535E-03 -.148E-04 0.197E-02 -.121E+02 -.203E+03 0.981E+02 0.369E+01 0.237E+03 -.114E+03 0.849E+01 -.340E+02 0.161E+02 0.836E-03 -.302E-02 0.961E-03 0.121E+02 -.203E+03 -.981E+02 -.369E+01 0.237E+03 0.114E+03 -.849E+01 -.340E+02 -.161E+02 -.836E-03 -.302E-02 -.961E-03 0.121E+02 0.203E+03 -.981E+02 -.369E+01 -.237E+03 0.114E+03 -.849E+01 0.340E+02 -.161E+02 -.836E-03 0.302E-02 -.961E-03 -.121E+02 0.203E+03 0.981E+02 0.369E+01 -.237E+03 -.114E+03 0.849E+01 0.340E+02 0.161E+02 0.836E-03 0.302E-02 0.961E-03 0.601E+01 0.194E+03 0.103E+03 -.164E+02 -.226E+03 -.119E+03 0.104E+02 0.322E+02 0.159E+02 0.573E-03 0.427E-03 -.823E-03 -.601E+01 0.194E+03 -.103E+03 0.164E+02 -.226E+03 0.119E+03 -.104E+02 0.322E+02 -.159E+02 -.573E-03 0.427E-03 0.823E-03 -.601E+01 -.194E+03 -.103E+03 0.164E+02 0.226E+03 0.119E+03 -.104E+02 -.322E+02 -.159E+02 -.573E-03 -.427E-03 0.823E-03 0.601E+01 -.194E+03 0.103E+03 -.164E+02 0.226E+03 -.119E+03 0.104E+02 -.322E+02 0.159E+02 0.573E-03 -.427E-03 -.823E-03 0.246E+02 -.157E+02 -.225E+03 -.371E+02 0.175E+02 0.264E+03 0.125E+02 -.170E+01 -.388E+02 -.143E-02 0.166E-02 0.546E-02 -.246E+02 -.157E+02 0.225E+03 0.371E+02 0.175E+02 -.264E+03 -.125E+02 -.170E+01 0.388E+02 0.143E-02 0.166E-02 -.546E-02 -.246E+02 0.157E+02 0.225E+03 0.371E+02 -.175E+02 -.264E+03 -.125E+02 0.170E+01 0.388E+02 0.143E-02 -.166E-02 -.546E-02 0.246E+02 0.157E+02 -.225E+03 -.371E+02 -.175E+02 0.264E+03 0.125E+02 0.170E+01 -.388E+02 -.143E-02 -.166E-02 0.546E-02 -.247E+03 -.470E+02 -.127E+02 0.287E+03 0.533E+02 0.168E+02 -.403E+02 -.630E+01 -.408E+01 -.107E-02 0.232E-03 0.131E-03 0.247E+03 -.470E+02 0.127E+02 -.287E+03 0.533E+02 -.168E+02 0.403E+02 -.630E+01 0.408E+01 0.107E-02 0.232E-03 -.131E-03 0.247E+03 0.470E+02 0.127E+02 -.287E+03 -.533E+02 -.168E+02 0.403E+02 0.630E+01 0.408E+01 0.107E-02 -.232E-03 -.131E-03 -.247E+03 0.470E+02 -.127E+02 0.287E+03 -.533E+02 0.168E+02 -.403E+02 0.630E+01 -.408E+01 -.107E-02 -.232E-03 0.131E-03 -.280E+03 0.168E+02 -.190E+01 0.327E+03 -.185E+02 0.309E+01 -.469E+02 0.177E+01 -.125E+01 0.569E-02 0.556E-03 -.254E-03 0.280E+03 0.168E+02 0.190E+01 -.327E+03 -.185E+02 -.309E+01 0.469E+02 0.177E+01 0.125E+01 -.569E-02 0.556E-03 0.254E-03 0.280E+03 -.168E+02 0.190E+01 -.327E+03 0.185E+02 -.309E+01 0.469E+02 -.177E+01 0.125E+01 -.569E-02 -.556E-03 0.254E-03 -.280E+03 -.168E+02 -.190E+01 0.327E+03 0.185E+02 0.309E+01 -.469E+02 -.177E+01 -.125E+01 0.569E-02 -.556E-03 -.254E-03 -.128E+02 -.394E-05 -.124E+03 -.139E+01 0.212E-05 0.919E+02 0.142E+02 0.000E+00 0.324E+02 -.124E-02 0.382E-07 0.200E-02 0.128E+02 0.394E-05 0.124E+03 0.139E+01 -.212E-05 -.919E+02 -.142E+02 0.000E+00 -.324E+02 0.124E-02 -.382E-07 -.200E-02 0.368E+00 0.305E-05 -.111E+03 -.490E+01 -.407E-06 0.776E+02 0.453E+01 0.000E+00 0.329E+02 0.109E-02 -.785E-08 0.160E-02 -.368E+00 -.305E-05 0.111E+03 0.490E+01 0.407E-06 -.776E+02 -.453E+01 0.000E+00 -.329E+02 -.109E-02 0.785E-08 -.160E-02 0.271E+02 0.534E+02 -.146E+01 -.319E+02 -.214E+02 -.864E+01 0.488E+01 -.320E+02 0.101E+02 0.351E-03 0.975E-03 0.503E-03 -.271E+02 0.534E+02 0.146E+01 0.319E+02 -.214E+02 0.864E+01 -.488E+01 -.320E+02 -.101E+02 -.351E-03 0.975E-03 -.503E-03 -.271E+02 -.534E+02 0.146E+01 0.319E+02 0.214E+02 0.864E+01 -.488E+01 0.320E+02 -.101E+02 -.351E-03 -.975E-03 -.503E-03 0.271E+02 -.534E+02 -.146E+01 -.319E+02 0.214E+02 -.864E+01 0.488E+01 0.320E+02 0.101E+02 0.351E-03 -.975E-03 0.503E-03 0.192E+02 -.107E+03 0.156E+03 -.541E+02 0.100E+03 -.175E+03 0.349E+02 0.664E+01 0.185E+02 -.969E-03 -.207E-03 0.123E-03 -.192E+02 -.107E+03 -.156E+03 0.541E+02 0.100E+03 0.175E+03 -.349E+02 0.664E+01 -.185E+02 0.969E-03 -.207E-03 -.123E-03 -.192E+02 0.107E+03 -.156E+03 0.541E+02 -.100E+03 0.175E+03 -.349E+02 -.664E+01 -.185E+02 0.969E-03 0.207E-03 -.123E-03 0.192E+02 0.107E+03 0.156E+03 -.541E+02 -.100E+03 -.175E+03 0.349E+02 -.664E+01 0.185E+02 -.969E-03 0.207E-03 0.123E-03 0.224E+02 0.101E+03 0.122E+03 -.591E+02 -.886E+02 -.126E+03 0.367E+02 -.125E+02 0.369E+01 0.480E-03 0.169E-02 -.126E-02 -.224E+02 0.101E+03 -.122E+03 0.591E+02 -.886E+02 0.126E+03 -.367E+02 -.125E+02 -.369E+01 -.479E-03 0.169E-02 0.126E-02 -.224E+02 -.101E+03 -.122E+03 0.591E+02 0.886E+02 0.126E+03 -.367E+02 0.125E+02 -.369E+01 -.480E-03 -.169E-02 0.126E-02 0.224E+02 -.101E+03 0.122E+03 -.591E+02 0.886E+02 -.126E+03 0.367E+02 0.125E+02 0.369E+01 0.479E-03 -.169E-02 -.126E-02 -.163E+02 0.342E+02 -.289E+02 0.378E+02 -.122E+02 0.421E+02 -.215E+02 -.221E+02 -.132E+02 0.919E-04 -.362E-03 -.304E-03 0.163E+02 0.342E+02 0.289E+02 -.378E+02 -.122E+02 -.421E+02 0.215E+02 -.221E+02 0.132E+02 -.919E-04 -.362E-03 0.304E-03 0.163E+02 -.342E+02 0.289E+02 -.378E+02 0.122E+02 -.421E+02 0.215E+02 0.221E+02 0.132E+02 -.919E-04 0.362E-03 0.304E-03 -.163E+02 -.342E+02 -.289E+02 0.378E+02 0.122E+02 0.421E+02 -.215E+02 0.221E+02 -.132E+02 0.919E-04 0.362E-03 -.304E-03 0.359E+02 0.102E-05 -.529E+02 -.646E+02 -.114E-05 0.300E+02 0.287E+02 0.000E+00 0.229E+02 -.262E-03 0.172E-08 -.146E-02 -.359E+02 -.102E-05 0.529E+02 0.646E+02 0.114E-05 -.300E+02 -.287E+02 0.000E+00 -.229E+02 0.262E-03 -.172E-08 0.146E-02 -.737E+02 -.121E-05 -.368E+02 0.816E+02 0.671E-07 0.382E+02 -.789E+01 0.000E+00 -.140E+01 0.135E-03 -.965E-08 0.144E-03 0.737E+02 0.121E-05 0.368E+02 -.816E+02 -.671E-07 -.382E+02 0.789E+01 0.000E+00 0.140E+01 -.135E-03 0.965E-08 -.144E-03 0.305E+02 -.122E-06 -.948E+02 -.344E+02 0.449E-06 0.102E+03 0.395E+01 -.424E-21 -.751E+01 0.304E-03 -.133E-07 -.137E-03 -.305E+02 0.122E-06 0.948E+02 0.344E+02 -.449E-06 -.102E+03 -.395E+01 0.424E-21 0.751E+01 -.304E-03 0.133E-07 0.137E-03 -.541E+02 0.938E-06 -.390E+02 0.609E+02 0.371E-07 0.419E+02 -.684E+01 0.000E+00 -.282E+01 0.175E-03 0.224E-08 0.202E-03 0.541E+02 -.938E-06 0.390E+02 -.609E+02 -.371E-07 -.419E+02 0.684E+01 0.000E+00 0.282E+01 -.175E-03 -.224E-08 -.202E-03 0.480E+02 -.168E-06 -.901E+02 -.531E+02 0.151E-06 0.968E+02 0.517E+01 -.212E-21 -.668E+01 0.674E-04 0.117E-08 0.220E-03 -.480E+02 0.168E-06 0.901E+02 0.531E+02 -.151E-06 -.968E+02 -.517E+01 0.212E-21 0.668E+01 -.674E-04 -.117E-08 -.220E-03 -.358E+02 0.276E+02 -.492E+02 0.402E+02 -.296E+02 0.544E+02 -.438E+01 0.193E+01 -.520E+01 -.158E-03 0.175E-03 -.163E-03 0.358E+02 0.276E+02 0.492E+02 -.402E+02 -.296E+02 -.544E+02 0.438E+01 0.193E+01 0.520E+01 0.158E-03 0.175E-03 0.163E-03 0.358E+02 -.276E+02 0.492E+02 -.402E+02 0.296E+02 -.544E+02 0.438E+01 -.193E+01 0.520E+01 0.158E-03 -.175E-03 0.163E-03 -.358E+02 -.276E+02 -.492E+02 0.402E+02 0.296E+02 0.544E+02 -.438E+01 -.193E+01 -.520E+01 -.158E-03 -.175E-03 -.163E-03 0.418E+02 0.652E+02 0.193E+02 -.460E+02 -.714E+02 -.212E+02 0.419E+01 0.612E+01 0.187E+01 0.991E-04 0.216E-03 0.363E-04 -.418E+02 0.652E+02 -.193E+02 0.460E+02 -.714E+02 0.212E+02 -.419E+01 0.612E+01 -.187E+01 -.991E-04 0.216E-03 -.363E-04 -.418E+02 -.652E+02 -.193E+02 0.460E+02 0.714E+02 0.212E+02 -.419E+01 -.612E+01 -.187E+01 -.991E-04 -.216E-03 -.363E-04 0.418E+02 -.652E+02 0.193E+02 -.460E+02 0.714E+02 -.212E+02 0.419E+01 -.612E+01 0.187E+01 0.991E-04 -.216E-03 0.363E-04 -.627E+02 -.187E+02 0.465E+02 0.697E+02 0.184E+02 -.500E+02 -.696E+01 0.328E+00 0.354E+01 -.139E-03 -.174E-04 0.620E-05 0.627E+02 -.187E+02 -.465E+02 -.697E+02 0.184E+02 0.500E+02 0.696E+01 0.328E+00 -.354E+01 0.139E-03 -.174E-04 -.620E-05 0.627E+02 0.187E+02 -.465E+02 -.697E+02 -.184E+02 0.500E+02 0.696E+01 -.328E+00 -.354E+01 0.139E-03 0.174E-04 -.620E-05 -.627E+02 0.187E+02 0.465E+02 0.697E+02 -.184E+02 -.500E+02 -.696E+01 -.328E+00 0.354E+01 -.139E-03 0.174E-04 0.620E-05 -.185E+02 -.454E+02 -.243E+02 0.198E+02 0.490E+02 0.312E+02 -.122E+01 -.353E+01 -.691E+01 -.195E-03 -.151E-03 -.308E-03 0.185E+02 -.454E+02 0.243E+02 -.198E+02 0.490E+02 -.312E+02 0.122E+01 -.353E+01 0.691E+01 0.195E-03 -.150E-03 0.308E-03 0.185E+02 0.454E+02 0.243E+02 -.198E+02 -.490E+02 -.312E+02 0.122E+01 0.353E+01 0.691E+01 0.195E-03 0.151E-03 0.308E-03 -.185E+02 0.454E+02 -.243E+02 0.198E+02 -.490E+02 0.312E+02 -.122E+01 0.353E+01 -.691E+01 -.195E-03 0.150E-03 -.308E-03 -.528E+02 0.276E+02 0.661E+02 0.584E+02 -.282E+02 -.722E+02 -.563E+01 0.553E+00 0.620E+01 0.270E-03 0.194E-03 -.184E-03 0.528E+02 0.276E+02 -.661E+02 -.584E+02 -.282E+02 0.722E+02 0.563E+01 0.553E+00 -.620E+01 -.270E-03 0.194E-03 0.184E-03 0.528E+02 -.276E+02 -.661E+02 -.584E+02 0.282E+02 0.722E+02 0.563E+01 -.553E+00 -.620E+01 -.270E-03 -.194E-03 0.184E-03 -.528E+02 -.276E+02 0.661E+02 0.584E+02 0.282E+02 -.722E+02 -.563E+01 -.553E+00 0.620E+01 0.270E-03 -.194E-03 -.184E-03 -.306E+02 0.490E+02 -.230E+02 0.333E+02 -.528E+02 0.293E+02 -.265E+01 0.387E+01 -.639E+01 0.693E-04 -.587E-04 0.557E-04 0.306E+02 0.490E+02 0.230E+02 -.333E+02 -.528E+02 -.293E+02 0.265E+01 0.387E+01 0.639E+01 -.693E-04 -.587E-04 -.557E-04 0.306E+02 -.490E+02 0.230E+02 -.333E+02 0.528E+02 -.293E+02 0.265E+01 -.387E+01 0.639E+01 -.693E-04 0.587E-04 -.557E-04 -.306E+02 -.490E+02 -.230E+02 0.333E+02 0.528E+02 0.293E+02 -.265E+01 -.387E+01 -.639E+01 0.693E-04 0.587E-04 0.557E-04 -.291E+01 0.802E+02 -.244E+01 0.365E+01 -.880E+02 0.178E+01 -.761E+00 0.769E+01 0.659E+00 0.689E-04 -.126E-03 -.706E-04 0.291E+01 0.802E+02 0.244E+01 -.365E+01 -.880E+02 -.178E+01 0.761E+00 0.769E+01 -.659E+00 -.689E-04 -.126E-03 0.706E-04 0.291E+01 -.802E+02 0.244E+01 -.365E+01 0.880E+02 -.178E+01 0.761E+00 -.769E+01 -.659E+00 -.689E-04 0.126E-03 0.706E-04 -.291E+01 -.802E+02 -.244E+01 0.365E+01 0.880E+02 0.178E+01 -.761E+00 -.769E+01 0.659E+00 0.689E-04 0.126E-03 -.706E-04 0.469E+02 -.106E+02 0.214E+02 -.536E+02 0.124E+02 -.253E+02 0.678E+01 -.179E+01 0.382E+01 -.294E-03 0.352E-04 -.241E-03 -.469E+02 -.106E+02 -.214E+02 0.536E+02 0.124E+02 0.253E+02 -.678E+01 -.179E+01 -.382E+01 0.294E-03 0.352E-04 0.241E-03 -.469E+02 0.106E+02 -.214E+02 0.536E+02 -.124E+02 0.253E+02 -.678E+01 0.179E+01 -.382E+01 0.294E-03 -.352E-04 0.241E-03 0.469E+02 0.106E+02 0.214E+02 -.536E+02 -.124E+02 -.253E+02 0.678E+01 0.179E+01 0.382E+01 -.294E-03 -.352E-04 -.241E-03 -.594E+02 -.183E-06 0.156E+02 0.665E+02 -.127E-05 -.181E+02 -.710E+01 0.424E-21 0.247E+01 -.403E-03 0.797E-08 0.298E-04 0.594E+02 0.183E-06 -.156E+02 -.665E+02 0.127E-05 0.181E+02 0.710E+01 -.424E-21 -.247E+01 0.403E-03 -.797E-08 -.298E-04 0.128E+02 0.454E-07 -.802E+02 -.132E+02 -.113E-06 0.884E+02 0.343E+00 0.000E+00 -.814E+01 -.141E-03 0.519E-08 -.150E-03 -.128E+02 -.454E-07 0.802E+02 0.132E+02 0.113E-06 -.884E+02 -.343E+00 0.000E+00 0.814E+01 0.141E-03 -.519E-08 0.150E-03 ----------------------------------------------------------------------------------------------- -.116E-09 0.418E-10 0.599E-09 0.250E-12 0.168E-12 -.512E-12 0.178E-14 -.249E-13 0.711E-14 0.101E-10 -.405E-11 -.421E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44754 -0.00000 3.87243 -0.007870 0.000000 -0.007204 5.54325 -0.00000 5.49244 0.007870 0.000000 0.007204 2.93101 -0.00000 8.89409 -0.002733 0.000000 0.001581 16.05978 -0.00000 0.47079 0.002733 0.000000 -0.001581 23.03435 4.93466 7.79667 -0.013481 -0.001732 0.002868 15.87977 4.93466 1.33481 0.013481 -0.001732 -0.002868 5.91810 3.09370 1.45151 0.013481 0.001732 -0.002868 13.07268 3.09370 7.91337 -0.013481 0.001732 0.002868 9.49539 -0.00000 4.68244 0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.51456 4.01418 4.74079 0.000000 0.000000 0.000000 14.47623 4.01418 4.62409 0.000000 0.000000 0.000000 19.73127 4.01489 2.13835 -0.018077 0.014406 -0.008486 19.18285 4.01489 6.99313 0.018077 0.014406 0.008486 9.22118 4.01347 7.10983 0.018077 -0.014406 0.008486 9.76961 4.01347 2.25505 -0.018077 -0.014406 -0.008486 21.35546 5.27553 4.71448 -0.005833 -0.014331 0.028649 17.55866 5.27553 4.41701 0.005833 -0.014331 -0.028649 7.59699 2.75283 4.53370 0.005833 0.014331 -0.028649 11.39380 2.75283 4.83117 -0.005833 0.014331 0.028649 17.06070 2.75316 9.27731 -0.003600 0.018491 -0.052810 21.85343 2.75316 -0.14583 0.003600 0.018491 0.052810 11.89176 5.27520 -0.02913 0.003600 -0.018491 0.052810 7.09903 5.27520 9.39401 -0.003600 -0.018491 -0.052810 3.91735 -0.00000 2.55457 -0.008234 0.000000 0.008249 15.07344 -0.00000 6.81030 0.008234 0.000000 -0.008249 2.26466 -0.00000 5.79429 -0.011841 0.000000 0.007139 16.72612 -0.00000 3.57058 0.011841 0.000000 -0.007139 23.45081 6.23211 1.00668 0.011922 0.002164 0.003161 15.46331 6.23211 8.12481 -0.011922 0.002164 -0.003161 5.50165 1.79625 8.24150 -0.011922 -0.002164 -0.003161 13.48914 1.79625 1.12337 0.011922 -0.002164 0.003161 20.45962 3.86474 8.58024 -0.005401 -0.008816 -0.013733 18.45450 3.86474 0.55125 0.005401 -0.008816 0.013733 8.49283 4.16362 0.66794 0.005401 0.008816 0.013733 10.49795 4.16362 8.69693 -0.005401 0.008816 -0.013733 20.95117 4.16819 3.81958 -0.008039 0.020760 -0.019018 17.96296 4.16819 5.31191 0.008039 0.020760 0.019018 8.00129 3.86017 5.42860 0.008039 -0.020760 0.019018 10.98950 3.86017 3.93627 -0.008039 -0.020760 -0.019018 20.77390 5.08453 6.05775 -0.006302 0.001626 0.007421 18.14022 5.08453 3.07373 0.006302 0.001626 -0.007421 8.17855 2.94383 3.19043 0.006302 -0.001626 -0.007421 10.81224 2.94383 6.17445 -0.006302 -0.001626 0.007421 20.90927 6.59134 4.13140 0.024415 -0.026622 -0.021163 18.00485 6.59134 5.00008 -0.024415 -0.026622 0.021163 8.04318 1.43702 5.11678 -0.024415 0.026622 0.021163 10.94760 1.43702 4.24810 0.024415 0.026622 -0.021163 20.40090 1.45177 8.87909 0.007403 0.008483 -0.018821 18.51322 1.45177 0.25239 -0.007403 0.008483 0.018821 8.55155 6.57659 0.36909 -0.007403 -0.008483 0.018821 10.43923 6.57659 8.99579 0.007403 -0.008483 -0.018821 21.31895 2.95631 1.23216 -0.028208 0.010343 0.013954 17.59517 2.95631 7.89932 0.028208 0.010343 -0.013954 7.63350 5.07205 8.01602 0.028208 -0.010343 -0.013954 11.35729 5.07205 1.34886 -0.028208 -0.010343 0.013954 22.84285 5.34674 4.81881 -0.004385 0.010913 -0.013595 16.07127 5.34674 4.31268 0.004385 0.010913 0.013595 6.10960 2.68162 4.42937 0.004385 -0.010913 0.013595 12.88119 2.68162 4.93550 -0.004385 -0.010913 -0.013595 3.39966 2.69356 0.11038 0.019877 -0.002775 -0.031773 15.59113 2.69356 9.25450 -0.019877 -0.002775 0.031773 25.55280 5.33480 9.13780 -0.019877 0.002775 0.031773 13.36133 5.33480 -0.00632 0.019877 0.002775 -0.031773 0.75677 -0.00000 1.93038 -0.012504 0.000000 0.033160 18.23402 -0.00000 7.43450 0.012504 0.000000 -0.033160 10.01062 -0.00000 6.64583 0.003544 0.000000 0.000747 8.98017 -0.00000 2.71905 -0.003544 0.000000 -0.000747 3.65325 2.74276 6.12923 0.007723 -0.000722 -0.007476 15.33753 2.74276 3.23564 -0.007723 -0.000722 0.007476 25.29920 5.28560 3.11895 -0.007723 0.000722 0.007476 13.61492 5.28560 6.01254 0.007723 0.000722 -0.007476 20.45441 5.84240 1.48458 0.011107 -0.013453 -0.005710 18.45971 5.84240 7.64690 -0.011107 -0.013453 0.005710 8.49805 2.18596 7.76360 -0.011107 0.013453 0.005710 10.49274 2.18596 1.60128 0.011107 0.013453 -0.005710 19.84593 2.19024 6.23656 -0.001923 -0.001826 -0.000226 19.06820 2.19024 2.89493 0.001923 -0.001826 0.000226 9.10653 5.83812 3.01162 0.001923 0.001826 0.000226 9.88426 5.83812 6.35325 -0.001923 0.001826 -0.000226 3.61223 3.00115 3.19718 -0.012026 0.009200 -0.002163 15.37856 3.00115 6.16770 0.012026 0.009200 0.002163 25.34023 5.02721 6.05100 0.012026 -0.009200 0.002163 13.57390 5.02721 3.08048 -0.012026 -0.009200 -0.002163 12.28878 -0.00000 7.93090 0.020069 0.000000 0.017958 6.70201 -0.00000 1.43397 -0.020069 0.000000 -0.017958 1.72222 -0.00000 2.11772 0.006552 0.000000 -0.024644 17.26857 -0.00000 7.24715 -0.006552 0.000000 0.024644 0.31600 -0.00000 2.79602 -0.019500 0.000000 0.008855 18.67479 -0.00000 6.56885 0.019500 0.000000 -0.008855 10.92816 -0.00000 7.03945 0.017338 0.000000 0.024155 8.06263 -0.00000 2.32543 -0.017338 0.000000 -0.024155 9.42012 -0.00000 7.41737 -0.001908 0.000000 -0.004355 9.57067 -0.00000 1.94751 0.001908 0.000000 0.004355 4.27125 2.44632 6.86505 0.002869 -0.006767 0.005838 14.71954 2.44632 2.49983 -0.002869 -0.006767 -0.005838 24.68121 5.58204 2.38313 -0.002869 0.006767 -0.005838 14.23291 5.58204 6.74835 0.002869 0.006767 0.005838 3.12270 1.93729 5.89670 0.007073 -0.000839 0.006631 15.86809 1.93729 3.46817 -0.007073 -0.000839 -0.006631 25.82975 6.09107 3.35148 -0.007073 0.000839 -0.006631 13.08437 6.09107 5.78000 0.007073 0.000839 0.006631 21.34725 5.80383 1.05927 -0.012062 0.009574 0.011607 17.56687 5.80383 8.07221 0.012062 0.009574 -0.011607 7.60520 2.22453 8.18891 0.012062 -0.009574 -0.011607 11.38558 2.22453 1.17597 -0.012062 -0.009574 0.011607 20.63014 6.28329 2.35167 0.000473 0.002354 -0.009981 18.28399 6.28329 6.77982 -0.000473 0.002354 0.009981 8.32232 1.74507 6.89651 -0.000473 -0.002354 0.009981 10.66847 1.74507 2.46836 0.000473 -0.002354 -0.009981 20.51691 2.12248 5.53275 0.003672 0.007425 0.004365 18.39721 2.12248 3.59873 -0.003672 0.007425 -0.004365 8.43555 5.90588 3.71543 -0.003672 -0.007425 -0.004365 10.55524 5.90588 5.64944 0.003672 -0.007425 0.004365 20.19963 1.70577 7.02154 0.006447 -0.009831 -0.024029 18.71450 1.70577 2.10994 -0.006447 -0.009831 0.024029 8.75283 6.32259 2.22664 -0.006447 0.009831 0.024029 10.23796 6.32259 7.13824 0.006447 0.009831 -0.024029 3.70080 2.02022 3.10727 0.004901 -0.019302 0.010076 15.28999 2.02022 6.25760 -0.004901 -0.019302 -0.010076 25.25165 6.00814 6.14091 -0.004901 0.019302 -0.010076 13.66247 6.00814 2.99058 0.004901 0.019302 0.010076 22.69539 3.21007 2.48988 0.005167 0.008490 0.002355 16.21874 3.21007 6.64161 -0.005167 0.008490 -0.002355 6.25707 4.81829 6.75830 -0.005167 -0.008490 -0.002355 12.73372 4.81829 2.60657 0.005167 -0.008490 0.002355 13.23492 -0.00000 7.63275 0.011622 0.000000 -0.037399 5.75587 -0.00000 1.73212 -0.011622 0.000000 0.037399 12.27450 -0.00000 8.91175 -0.041963 0.000000 -0.002713 6.71629 -0.00000 0.45312 0.041963 0.000000 0.002713 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8449876657 eV energy without entropy= -689.8449876657 energy(sigma->0) = -689.84498767 d Force = 0.6671424E-03[ 0.590E-03, 0.744E-03] d Energy = 0.6903338E-03-0.232E-04 d Force = 0.1204552E+00[ 0.121E+00, 0.120E+00] d Ewald = 0.1934338E+00-0.730E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000690 1 .order -0.000664 -0.000740 -0.000587 (g-gl).g = 0.385E-02 g.g = 0.487E-02 gl.gl = 0.944E-02 g(Force) = 0.475E-02 g(Stress)= 0.121E-03 ortho =-0.202E-04 gamma = 0.40776 trial = 0.15214 opt step = 0.60857 (harmonic = 0.73600) maximal distance =0.00855522 next E = -689.846088 (d E = -0.00179) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1227297E-02 (-0.1102666E+00) number of electron 560.0000011 magnetization augmentation part 35.0820086 magnetization free energy = -0.677554173260E+03 energy without entropy= -0.677554173260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2266516E-02 (-0.2511613E-02) number of electron 560.0000011 magnetization augmentation part 35.0838133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8267 0.8267 free energy = -0.677556439775E+03 energy without entropy= -0.677556439775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.9450599E-04 (-0.4296382E-04) number of electron 560.0000011 magnetization augmentation part 35.0835154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4391 0.9928 1.8853 free energy = -0.677556345269E+03 energy without entropy= -0.677556345269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.2874676E-04 (-0.4530799E-04) number of electron 560.0000011 magnetization augmentation part 35.0832296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3301 2.2092 0.8905 0.8905 free energy = -0.677556316523E+03 energy without entropy= -0.677556316523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4602261E-06 (-0.7281772E-05) number of electron 560.0000011 magnetization augmentation part 35.0832296 magnetization free energy = -0.677556316062E+03 energy without entropy= -0.677556316062E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5491 2 -35.5491 3 -35.1779 4 -35.1779 5 -35.0974 6 -35.0974 7 -35.0974 8 -35.0974 9 -39.1656 10 -39.2124 11 -39.1025 12 -39.1025 13 -39.0893 14 -39.0893 15 -39.0893 16 -39.0893 17 -95.1585 18 -95.1585 19 -95.1585 20 -95.1585 21 -94.8883 22 -94.8883 23 -94.8883 24 -94.8883 25 -93.8996 26 -93.8996 27 -93.3694 28 -93.3694 29 -93.2610 30 -93.2610 31 -93.2610 32 -93.2610 33 -74.4505 34 -74.4505 35 -74.4505 36 -74.4505 37 -74.6541 38 -74.6541 39 -74.6541 40 -74.6541 41 -74.6413 42 -74.6413 43 -74.6413 44 -74.6413 45 -74.8395 46 -74.8395 47 -74.8395 48 -74.8395 49 -74.6310 50 -74.6310 51 -74.6310 52 -74.6310 53 -74.5430 54 -74.5430 55 -74.5430 56 -74.5430 57 -74.7308 58 -74.7308 59 -74.7308 60 -74.7308 61 -74.2132 62 -74.2132 63 -74.2132 64 -74.2132 65 -75.2404 66 -75.2404 67 -74.9349 68 -74.9349 69 -75.1403 70 -75.1403 71 -75.1403 72 -75.1403 73 -74.8882 74 -74.8882 75 -74.8882 76 -74.8882 77 -75.3506 78 -75.3506 79 -75.3506 80 -75.3506 81 -75.1740 82 -75.1740 83 -75.1740 84 -75.1740 85 -75.0910 86 -75.0910 87 -38.7586 88 -38.7586 89 -39.1462 90 -39.1462 91 -38.0902 92 -38.0902 93 -39.0072 94 -39.0072 95 -38.2978 96 -38.2978 97 -38.2978 98 -38.2978 99 -38.6079 100 -38.6079 101 -38.6079 102 -38.6079 103 -38.2734 104 -38.2734 105 -38.2734 106 -38.2734 107 -38.5247 108 -38.5247 109 -38.5247 110 -38.5247 111 -39.1090 112 -39.1090 113 -39.1090 114 -39.1090 115 -38.7856 116 -38.7856 117 -38.7856 118 -38.7856 119 -38.6651 120 -38.6651 121 -38.6651 122 -38.6651 123 -38.5205 124 -38.5204 125 -38.5205 126 -38.5204 127 -38.6040 128 -38.6040 129 -38.7693 130 -38.7693 E-fermi : -0.2879 XC(G=0): -8.5124 alpha+bet : -7.6828 Fermi energy: -0.2878803595 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2649 2.00000 2 -28.2649 2.00000 3 -27.9112 2.00000 4 -27.9111 2.00000 5 -27.8256 2.00000 6 -27.8256 2.00000 7 -27.8195 2.00000 8 -27.8195 2.00000 9 -23.5773 2.00000 10 -23.5686 2.00000 11 -23.5125 2.00000 12 -23.5096 2.00000 13 -23.2838 2.00000 14 -23.2781 2.00000 15 -23.2237 2.00000 16 -23.2192 2.00000 17 -20.1169 2.00000 18 -20.0941 2.00000 19 -20.0504 2.00000 20 -20.0309 2.00000 21 -19.9673 2.00000 22 -19.9439 2.00000 23 -19.9371 2.00000 24 -19.9352 2.00000 25 -19.8789 2.00000 26 -19.8606 2.00000 27 -19.8435 2.00000 28 -19.8431 2.00000 29 -19.7535 2.00000 30 -19.7504 2.00000 31 -19.7111 2.00000 32 -19.7059 2.00000 33 -19.7024 2.00000 34 -19.6941 2.00000 35 -19.6848 2.00000 36 -19.6675 2.00000 37 -19.4459 2.00000 38 -19.4196 2.00000 39 -19.3929 2.00000 40 -19.3924 2.00000 41 -19.3418 2.00000 42 -19.3396 2.00000 43 -19.3237 2.00000 44 -19.3198 2.00000 45 -19.3010 2.00000 46 -19.2976 2.00000 47 -19.2525 2.00000 48 -19.2402 2.00000 49 -19.2186 2.00000 50 -19.1777 2.00000 51 -19.1303 2.00000 52 -19.1108 2.00000 53 -19.1064 2.00000 54 -19.0926 2.00000 55 -19.0499 2.00000 56 -19.0473 2.00000 57 -19.0465 2.00000 58 -19.0296 2.00000 59 -18.9926 2.00000 60 -18.9717 2.00000 61 -18.9356 2.00000 62 -18.9108 2.00000 63 -13.5495 2.00000 64 -13.5482 2.00000 65 -13.0056 2.00000 66 -13.0000 2.00000 67 -12.9477 2.00000 68 -12.9451 2.00000 69 -12.8717 2.00000 70 -12.8686 2.00000 71 -11.7653 2.00000 72 -11.7635 2.00000 73 -11.7633 2.00000 74 -11.7632 2.00000 75 -11.7388 2.00000 76 -11.7386 2.00000 77 -11.4452 2.00000 78 -11.4405 2.00000 79 -11.4148 2.00000 80 -11.4126 2.00000 81 -11.4100 2.00000 82 -11.4076 2.00000 83 -11.3934 2.00000 84 -11.3921 2.00000 85 -11.3673 2.00000 86 -11.3647 2.00000 87 -11.3389 2.00000 88 -11.3349 2.00000 89 -11.3124 2.00000 90 -11.3095 2.00000 91 -11.3088 2.00000 92 -11.3077 2.00000 93 -11.2975 2.00000 94 -11.2955 2.00000 95 -9.6236 2.00000 96 -9.4562 2.00000 97 -9.4182 2.00000 98 -9.2773 2.00000 99 -9.2528 2.00000 100 -9.0417 2.00000 101 -9.0321 2.00000 102 -8.8810 2.00000 103 -8.1616 2.00000 104 -8.0368 2.00000 105 -7.9542 2.00000 106 -7.9007 2.00000 107 -7.8958 2.00000 108 -7.8669 2.00000 109 -7.7951 2.00000 110 -7.7945 2.00000 111 -7.7619 2.00000 112 -7.6883 2.00000 113 -7.6836 2.00000 114 -7.6561 2.00000 115 -7.6372 2.00000 116 -7.6041 2.00000 117 -7.5830 2.00000 118 -7.5522 2.00000 119 -7.5113 2.00000 120 -7.5044 2.00000 121 -7.4381 2.00000 122 -7.3567 2.00000 123 -7.3517 2.00000 124 -7.2417 2.00000 125 -7.1610 2.00000 126 -7.1557 2.00000 127 -7.1245 2.00000 128 -7.0523 2.00000 129 -6.9468 2.00000 130 -6.9062 2.00000 131 -6.8108 2.00000 132 -6.8050 2.00000 133 -6.7657 2.00000 134 -6.7528 2.00000 135 -6.7026 2.00000 136 -6.6655 2.00000 137 -6.5603 2.00000 138 -6.5463 2.00000 139 -6.5450 2.00000 140 -6.4263 2.00000 141 -6.4092 2.00000 142 -6.4016 2.00000 143 -6.2772 2.00000 144 -6.2693 2.00000 145 -6.1193 2.00000 146 -6.1156 2.00000 147 -5.9297 2.00000 148 -5.8894 2.00000 149 -5.5373 2.00000 150 -5.5005 2.00000 151 -5.3664 2.00000 152 -5.3503 2.00000 153 -5.1385 2.00000 154 -5.0932 2.00000 155 -5.0760 2.00000 156 -5.0173 2.00000 157 -5.0130 2.00000 158 -4.8501 2.00000 159 -4.7503 2.00000 160 -4.7327 2.00000 161 -4.7247 2.00000 162 -4.6150 2.00000 163 -4.6138 2.00000 164 -4.5665 2.00000 165 -4.5111 2.00000 166 -4.4871 2.00000 167 -4.3282 2.00000 168 -4.3134 2.00000 169 -3.9756 2.00000 170 -3.8868 2.00000 171 -3.8529 2.00000 172 -3.8155 2.00000 173 -3.7839 2.00000 174 -3.7597 2.00000 175 -3.6822 2.00000 176 -3.6575 2.00000 177 -3.6419 2.00000 178 -3.6085 2.00000 179 -3.5690 2.00000 180 -3.5203 2.00000 181 -3.4335 2.00000 182 -3.4276 2.00000 183 -3.4251 2.00000 184 -3.4035 2.00000 185 -3.3672 2.00000 186 -3.3489 2.00000 187 -3.3204 2.00000 188 -3.2911 2.00000 189 -3.2905 2.00000 190 -3.2649 2.00000 191 -3.2051 2.00000 192 -3.1641 2.00000 193 -3.1439 2.00000 194 -3.1219 2.00000 195 -3.0869 2.00000 196 -3.0136 2.00000 197 -3.0071 2.00000 198 -2.9934 2.00000 199 -2.9742 2.00000 200 -2.9207 2.00000 201 -2.9068 2.00000 202 -2.8304 2.00000 203 -2.7756 2.00000 204 -2.7661 2.00000 205 -2.7576 2.00000 206 -2.7253 2.00000 207 -2.7079 2.00000 208 -2.6915 2.00000 209 -2.5797 2.00000 210 -2.5620 2.00000 211 -2.4757 2.00000 212 -2.4417 2.00000 213 -2.4405 2.00000 214 -2.4282 2.00000 215 -2.3594 2.00000 216 -2.3570 2.00000 217 -2.3459 2.00000 218 -2.2800 2.00000 219 -2.2645 2.00000 220 -2.1882 2.00000 221 -2.1168 2.00000 222 -2.1096 2.00000 223 -2.1019 2.00000 224 -1.9791 2.00000 225 -1.9774 2.00000 226 -1.9628 2.00000 227 -1.9457 2.00000 228 -1.9310 2.00000 229 -1.7178 2.00000 230 -1.7167 2.00000 231 -1.7148 2.00000 232 -1.6924 2.00000 233 -1.6594 2.00000 234 -1.6571 2.00000 235 -1.5966 2.00000 236 -1.5599 2.00000 237 -1.4659 2.00000 238 -1.4598 2.00000 239 -1.4534 2.00000 240 -1.3767 2.00000 241 -1.3440 2.00000 242 -1.3437 2.00000 243 -1.3319 2.00000 244 -1.3296 2.00000 245 -1.3034 2.00000 246 -1.2582 2.00000 247 -1.2504 2.00000 248 -1.2315 2.00000 249 -1.2305 2.00000 250 -1.2042 2.00000 251 -1.1685 2.00000 252 -1.1413 2.00000 253 -1.1397 2.00000 254 -1.1093 2.00000 255 -1.1081 2.00000 256 -1.0925 2.00000 257 -1.0748 2.00000 258 -1.0657 2.00000 259 -1.0543 2.00000 260 -1.0436 2.00000 261 -1.0234 2.00000 262 -1.0175 2.00000 263 -1.0124 2.00000 264 -1.0073 2.00000 265 -1.0047 2.00000 266 -0.9883 2.00000 267 -0.9352 2.00000 268 -0.9284 2.00000 269 -0.9039 2.00000 270 -0.8874 2.00000 271 -0.8446 2.00000 272 -0.8429 2.00000 273 -0.8421 2.00000 274 -0.8144 2.00000 275 -0.7418 2.00000 276 -0.7372 2.00000 277 -0.7329 2.00000 278 -0.7251 2.00000 279 -0.5298 2.00000 280 -0.5204 2.00000 281 4.4168 0.00000 282 5.5496 0.00000 283 5.7294 0.00000 284 6.0360 0.00000 285 6.1540 0.00000 286 6.3140 0.00000 287 6.3764 0.00000 288 6.4369 0.00000 289 6.5802 0.00000 290 6.6759 0.00000 291 6.7810 0.00000 292 6.8743 0.00000 293 6.9418 0.00000 294 6.9619 0.00000 295 7.1088 0.00000 296 7.1190 0.00000 297 7.1465 0.00000 298 7.2123 0.00000 299 7.3474 0.00000 300 7.4321 0.00000 301 7.4418 0.00000 302 7.4484 0.00000 303 7.5262 0.00000 304 7.5339 0.00000 305 7.5497 0.00000 306 7.5788 0.00000 307 7.5807 0.00000 308 7.6866 0.00000 309 7.7232 0.00000 310 7.7431 0.00000 311 7.7830 0.00000 312 7.7899 0.00000 313 7.8117 0.00000 314 7.9022 0.00000 315 7.9025 0.00000 316 7.9110 0.00000 317 7.9478 0.00000 318 7.9590 0.00000 319 7.9773 0.00000 320 8.0229 0.00000 321 8.0311 0.00000 322 8.0677 0.00000 323 8.1012 0.00000 324 8.1701 0.00000 325 8.2156 0.00000 326 8.2215 0.00000 327 8.2223 0.00000 328 8.2585 0.00000 329 8.3292 0.00000 330 8.3638 0.00000 331 8.4068 0.00000 332 8.4415 0.00000 333 8.4552 0.00000 334 8.4620 0.00000 335 8.4886 0.00000 336 8.5314 0.00000 337 8.5501 0.00000 338 8.5630 0.00000 339 8.6645 0.00000 340 8.6806 0.00000 341 8.6839 0.00000 342 8.7097 0.00000 343 8.7311 0.00000 344 8.7507 0.00000 345 8.7603 0.00000 346 8.8178 0.00000 347 8.8464 0.00000 348 8.8848 0.00000 349 8.8987 0.00000 350 8.9854 0.00000 351 8.9951 0.00000 352 9.0007 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2649 2.00000 2 -28.2649 2.00000 3 -27.9112 2.00000 4 -27.9112 2.00000 5 -27.8256 2.00000 6 -27.8256 2.00000 7 -27.8195 2.00000 8 -27.8195 2.00000 9 -23.5765 2.00000 10 -23.5694 2.00000 11 -23.5133 2.00000 12 -23.5088 2.00000 13 -23.2842 2.00000 14 -23.2777 2.00000 15 -23.2232 2.00000 16 -23.2196 2.00000 17 -20.1168 2.00000 18 -20.0936 2.00000 19 -20.0506 2.00000 20 -20.0321 2.00000 21 -19.9646 2.00000 22 -19.9427 2.00000 23 -19.9386 2.00000 24 -19.9360 2.00000 25 -19.8795 2.00000 26 -19.8609 2.00000 27 -19.8440 2.00000 28 -19.8430 2.00000 29 -19.7521 2.00000 30 -19.7516 2.00000 31 -19.7155 2.00000 32 -19.7042 2.00000 33 -19.6957 2.00000 34 -19.6950 2.00000 35 -19.6882 2.00000 36 -19.6669 2.00000 37 -19.4443 2.00000 38 -19.4198 2.00000 39 -19.3944 2.00000 40 -19.3932 2.00000 41 -19.3458 2.00000 42 -19.3358 2.00000 43 -19.3225 2.00000 44 -19.3214 2.00000 45 -19.3010 2.00000 46 -19.2950 2.00000 47 -19.2592 2.00000 48 -19.2368 2.00000 49 -19.2117 2.00000 50 -19.1829 2.00000 51 -19.1293 2.00000 52 -19.1110 2.00000 53 -19.1060 2.00000 54 -19.0936 2.00000 55 -19.0497 2.00000 56 -19.0474 2.00000 57 -19.0469 2.00000 58 -19.0289 2.00000 59 -18.9927 2.00000 60 -18.9715 2.00000 61 -18.9356 2.00000 62 -18.9110 2.00000 63 -13.5489 2.00000 64 -13.5488 2.00000 65 -13.0031 2.00000 66 -13.0026 2.00000 67 -12.9466 2.00000 68 -12.9463 2.00000 69 -12.8702 2.00000 70 -12.8698 2.00000 71 -11.7648 2.00000 72 -11.7642 2.00000 73 -11.7634 2.00000 74 -11.7631 2.00000 75 -11.7388 2.00000 76 -11.7387 2.00000 77 -11.4433 2.00000 78 -11.4431 2.00000 79 -11.4154 2.00000 80 -11.4153 2.00000 81 -11.4060 2.00000 82 -11.4059 2.00000 83 -11.3943 2.00000 84 -11.3939 2.00000 85 -11.3658 2.00000 86 -11.3657 2.00000 87 -11.3368 2.00000 88 -11.3367 2.00000 89 -11.3112 2.00000 90 -11.3108 2.00000 91 -11.3086 2.00000 92 -11.3084 2.00000 93 -11.2964 2.00000 94 -11.2964 2.00000 95 -9.6115 2.00000 96 -9.4890 2.00000 97 -9.4026 2.00000 98 -9.2896 2.00000 99 -9.2123 2.00000 100 -9.0937 2.00000 101 -8.9988 2.00000 102 -8.8874 2.00000 103 -8.1529 2.00000 104 -8.0381 2.00000 105 -7.9882 2.00000 106 -7.8957 2.00000 107 -7.8760 2.00000 108 -7.8621 2.00000 109 -7.7980 2.00000 110 -7.7954 2.00000 111 -7.7378 2.00000 112 -7.7366 2.00000 113 -7.6411 2.00000 114 -7.6399 2.00000 115 -7.6323 2.00000 116 -7.6235 2.00000 117 -7.5749 2.00000 118 -7.5700 2.00000 119 -7.5104 2.00000 120 -7.5028 2.00000 121 -7.4269 2.00000 122 -7.3730 2.00000 123 -7.3117 2.00000 124 -7.2548 2.00000 125 -7.1886 2.00000 126 -7.1514 2.00000 127 -7.1287 2.00000 128 -7.1248 2.00000 129 -6.8916 2.00000 130 -6.8765 2.00000 131 -6.8413 2.00000 132 -6.8054 2.00000 133 -6.7584 2.00000 134 -6.7133 2.00000 135 -6.7040 2.00000 136 -6.6627 2.00000 137 -6.6002 2.00000 138 -6.5629 2.00000 139 -6.5253 2.00000 140 -6.4218 2.00000 141 -6.4107 2.00000 142 -6.4059 2.00000 143 -6.2731 2.00000 144 -6.2712 2.00000 145 -6.1256 2.00000 146 -6.1071 2.00000 147 -5.9217 2.00000 148 -5.8979 2.00000 149 -5.5254 2.00000 150 -5.5083 2.00000 151 -5.3862 2.00000 152 -5.3468 2.00000 153 -5.1182 2.00000 154 -5.1016 2.00000 155 -5.0799 2.00000 156 -5.0310 2.00000 157 -4.9372 2.00000 158 -4.9077 2.00000 159 -4.7540 2.00000 160 -4.7489 2.00000 161 -4.6592 2.00000 162 -4.6369 2.00000 163 -4.6036 2.00000 164 -4.5836 2.00000 165 -4.5125 2.00000 166 -4.5028 2.00000 167 -4.3356 2.00000 168 -4.3100 2.00000 169 -3.9851 2.00000 170 -3.9004 2.00000 171 -3.8323 2.00000 172 -3.8133 2.00000 173 -3.7814 2.00000 174 -3.7523 2.00000 175 -3.7005 2.00000 176 -3.6946 2.00000 177 -3.6063 2.00000 178 -3.6019 2.00000 179 -3.5746 2.00000 180 -3.5434 2.00000 181 -3.4333 2.00000 182 -3.4277 2.00000 183 -3.4064 2.00000 184 -3.3913 2.00000 185 -3.3493 2.00000 186 -3.3469 2.00000 187 -3.3249 2.00000 188 -3.3168 2.00000 189 -3.2765 2.00000 190 -3.2642 2.00000 191 -3.2155 2.00000 192 -3.1426 2.00000 193 -3.1359 2.00000 194 -3.1090 2.00000 195 -3.0851 2.00000 196 -3.0533 2.00000 197 -3.0465 2.00000 198 -3.0021 2.00000 199 -2.9550 2.00000 200 -2.8991 2.00000 201 -2.8666 2.00000 202 -2.8562 2.00000 203 -2.7639 2.00000 204 -2.7638 2.00000 205 -2.7426 2.00000 206 -2.7304 2.00000 207 -2.7113 2.00000 208 -2.6959 2.00000 209 -2.5882 2.00000 210 -2.5563 2.00000 211 -2.4666 2.00000 212 -2.4638 2.00000 213 -2.4128 2.00000 214 -2.4095 2.00000 215 -2.3702 2.00000 216 -2.3552 2.00000 217 -2.3497 2.00000 218 -2.3218 2.00000 219 -2.2674 2.00000 220 -2.1625 2.00000 221 -2.1279 2.00000 222 -2.1030 2.00000 223 -2.0953 2.00000 224 -1.9866 2.00000 225 -1.9820 2.00000 226 -1.9571 2.00000 227 -1.9531 2.00000 228 -1.9379 2.00000 229 -1.7180 2.00000 230 -1.7151 2.00000 231 -1.6991 2.00000 232 -1.6839 2.00000 233 -1.6758 2.00000 234 -1.6314 2.00000 235 -1.5838 2.00000 236 -1.5806 2.00000 237 -1.4800 2.00000 238 -1.4780 2.00000 239 -1.4357 2.00000 240 -1.3695 2.00000 241 -1.3681 2.00000 242 -1.3445 2.00000 243 -1.3150 2.00000 244 -1.3132 2.00000 245 -1.2997 2.00000 246 -1.2690 2.00000 247 -1.2610 2.00000 248 -1.2482 2.00000 249 -1.2200 2.00000 250 -1.1884 2.00000 251 -1.1783 2.00000 252 -1.1471 2.00000 253 -1.1401 2.00000 254 -1.1357 2.00000 255 -1.1031 2.00000 256 -1.1005 2.00000 257 -1.0865 2.00000 258 -1.0537 2.00000 259 -1.0441 2.00000 260 -1.0327 2.00000 261 -1.0295 2.00000 262 -1.0110 2.00000 263 -1.0021 2.00000 264 -0.9977 2.00000 265 -0.9777 2.00000 266 -0.9621 2.00000 267 -0.9526 2.00000 268 -0.9401 2.00000 269 -0.9148 2.00000 270 -0.8998 2.00000 271 -0.8768 2.00000 272 -0.8434 2.00000 273 -0.8430 2.00000 274 -0.8097 2.00000 275 -0.7568 2.00000 276 -0.7396 2.00000 277 -0.7279 2.00000 278 -0.6887 2.00000 279 -0.5387 2.00000 280 -0.5281 2.00000 281 4.7656 0.00000 282 4.9289 0.00000 283 5.8426 0.00000 284 5.9118 0.00000 285 6.1862 0.00000 286 6.3709 0.00000 287 6.3957 0.00000 288 6.4876 0.00000 289 6.6408 0.00000 290 6.7481 0.00000 291 6.8787 0.00000 292 6.9633 0.00000 293 7.0129 0.00000 294 7.0328 0.00000 295 7.0399 0.00000 296 7.1721 0.00000 297 7.1811 0.00000 298 7.2900 0.00000 299 7.3057 0.00000 300 7.3116 0.00000 301 7.3829 0.00000 302 7.3961 0.00000 303 7.4940 0.00000 304 7.5440 0.00000 305 7.5623 0.00000 306 7.6055 0.00000 307 7.6411 0.00000 308 7.6447 0.00000 309 7.6684 0.00000 310 7.7202 0.00000 311 7.7390 0.00000 312 7.7673 0.00000 313 7.7932 0.00000 314 7.8140 0.00000 315 7.8505 0.00000 316 7.9031 0.00000 317 7.9210 0.00000 318 7.9704 0.00000 319 7.9910 0.00000 320 8.0164 0.00000 321 8.0474 0.00000 322 8.1063 0.00000 323 8.1113 0.00000 324 8.1597 0.00000 325 8.2220 0.00000 326 8.2269 0.00000 327 8.2482 0.00000 328 8.2685 0.00000 329 8.3241 0.00000 330 8.3342 0.00000 331 8.3365 0.00000 332 8.3911 0.00000 333 8.4309 0.00000 334 8.4691 0.00000 335 8.5151 0.00000 336 8.5534 0.00000 337 8.5552 0.00000 338 8.6050 0.00000 339 8.6301 0.00000 340 8.6860 0.00000 341 8.7049 0.00000 342 8.7118 0.00000 343 8.7295 0.00000 344 8.7527 0.00000 345 8.7660 0.00000 346 8.8103 0.00000 347 8.8782 0.00000 348 8.9092 0.00000 349 8.9151 0.00000 350 8.9502 0.00000 351 8.9716 0.00000 352 9.0034 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2649 2.00000 2 -28.2649 2.00000 3 -27.9112 2.00000 4 -27.9111 2.00000 5 -27.8256 2.00000 6 -27.8256 2.00000 7 -27.8195 2.00000 8 -27.8195 2.00000 9 -23.5758 2.00000 10 -23.5701 2.00000 11 -23.5141 2.00000 12 -23.5080 2.00000 13 -23.2846 2.00000 14 -23.2773 2.00000 15 -23.2228 2.00000 16 -23.2200 2.00000 17 -20.1171 2.00000 18 -20.0939 2.00000 19 -20.0502 2.00000 20 -20.0311 2.00000 21 -19.9621 2.00000 22 -19.9436 2.00000 23 -19.9392 2.00000 24 -19.9380 2.00000 25 -19.8805 2.00000 26 -19.8597 2.00000 27 -19.8460 2.00000 28 -19.8415 2.00000 29 -19.7531 2.00000 30 -19.7503 2.00000 31 -19.7180 2.00000 32 -19.6987 2.00000 33 -19.6968 2.00000 34 -19.6929 2.00000 35 -19.6927 2.00000 36 -19.6661 2.00000 37 -19.4428 2.00000 38 -19.4200 2.00000 39 -19.3962 2.00000 40 -19.3932 2.00000 41 -19.3502 2.00000 42 -19.3323 2.00000 43 -19.3239 2.00000 44 -19.3193 2.00000 45 -19.3012 2.00000 46 -19.2932 2.00000 47 -19.2655 2.00000 48 -19.2298 2.00000 49 -19.2075 2.00000 50 -19.1888 2.00000 51 -19.1302 2.00000 52 -19.1111 2.00000 53 -19.1055 2.00000 54 -19.0932 2.00000 55 -19.0495 2.00000 56 -19.0476 2.00000 57 -19.0475 2.00000 58 -19.0281 2.00000 59 -18.9928 2.00000 60 -18.9713 2.00000 61 -18.9356 2.00000 62 -18.9112 2.00000 63 -13.5495 2.00000 64 -13.5482 2.00000 65 -13.0054 2.00000 66 -13.0004 2.00000 67 -12.9473 2.00000 68 -12.9453 2.00000 69 -12.8719 2.00000 70 -12.8682 2.00000 71 -11.7646 2.00000 72 -11.7642 2.00000 73 -11.7637 2.00000 74 -11.7630 2.00000 75 -11.7389 2.00000 76 -11.7385 2.00000 77 -11.4450 2.00000 78 -11.4408 2.00000 79 -11.4145 2.00000 80 -11.4131 2.00000 81 -11.4107 2.00000 82 -11.4071 2.00000 83 -11.3942 2.00000 84 -11.3916 2.00000 85 -11.3669 2.00000 86 -11.3654 2.00000 87 -11.3390 2.00000 88 -11.3346 2.00000 89 -11.3128 2.00000 90 -11.3095 2.00000 91 -11.3090 2.00000 92 -11.3073 2.00000 93 -11.2975 2.00000 94 -11.2955 2.00000 95 -9.6237 2.00000 96 -9.4502 2.00000 97 -9.4093 2.00000 98 -9.2676 2.00000 99 -9.2534 2.00000 100 -9.0753 2.00000 101 -9.0630 2.00000 102 -8.8370 2.00000 103 -8.1547 2.00000 104 -8.0439 2.00000 105 -7.9697 2.00000 106 -7.9119 2.00000 107 -7.8888 2.00000 108 -7.8601 2.00000 109 -7.8122 2.00000 110 -7.7950 2.00000 111 -7.7558 2.00000 112 -7.6653 2.00000 113 -7.6590 2.00000 114 -7.6481 2.00000 115 -7.6443 2.00000 116 -7.6062 2.00000 117 -7.5766 2.00000 118 -7.5618 2.00000 119 -7.5087 2.00000 120 -7.4862 2.00000 121 -7.4234 2.00000 122 -7.3989 2.00000 123 -7.3565 2.00000 124 -7.2600 2.00000 125 -7.1559 2.00000 126 -7.1461 2.00000 127 -7.1307 2.00000 128 -7.0659 2.00000 129 -6.9831 2.00000 130 -6.9151 2.00000 131 -6.7767 2.00000 132 -6.7741 2.00000 133 -6.7671 2.00000 134 -6.7196 2.00000 135 -6.6837 2.00000 136 -6.6782 2.00000 137 -6.6096 2.00000 138 -6.5731 2.00000 139 -6.5278 2.00000 140 -6.4144 2.00000 141 -6.4112 2.00000 142 -6.3986 2.00000 143 -6.2817 2.00000 144 -6.2654 2.00000 145 -6.1351 2.00000 146 -6.0956 2.00000 147 -5.9138 2.00000 148 -5.9066 2.00000 149 -5.5569 2.00000 150 -5.4573 2.00000 151 -5.4079 2.00000 152 -5.3433 2.00000 153 -5.1348 2.00000 154 -5.1137 2.00000 155 -5.0382 2.00000 156 -5.0362 2.00000 157 -4.9643 2.00000 158 -4.8608 2.00000 159 -4.7953 2.00000 160 -4.7426 2.00000 161 -4.6729 2.00000 162 -4.6261 2.00000 163 -4.6102 2.00000 164 -4.5529 2.00000 165 -4.5234 2.00000 166 -4.5103 2.00000 167 -4.3400 2.00000 168 -4.3076 2.00000 169 -4.0003 2.00000 170 -3.8798 2.00000 171 -3.8536 2.00000 172 -3.8121 2.00000 173 -3.7762 2.00000 174 -3.7694 2.00000 175 -3.6843 2.00000 176 -3.6541 2.00000 177 -3.6390 2.00000 178 -3.5888 2.00000 179 -3.5667 2.00000 180 -3.5572 2.00000 181 -3.4619 2.00000 182 -3.4241 2.00000 183 -3.4082 2.00000 184 -3.3914 2.00000 185 -3.3577 2.00000 186 -3.3388 2.00000 187 -3.3228 2.00000 188 -3.3031 2.00000 189 -3.2739 2.00000 190 -3.2553 2.00000 191 -3.2153 2.00000 192 -3.1760 2.00000 193 -3.1441 2.00000 194 -3.1041 2.00000 195 -3.0711 2.00000 196 -3.0422 2.00000 197 -3.0273 2.00000 198 -2.9807 2.00000 199 -2.9674 2.00000 200 -2.8967 2.00000 201 -2.8786 2.00000 202 -2.8269 2.00000 203 -2.7707 2.00000 204 -2.7643 2.00000 205 -2.7624 2.00000 206 -2.7279 2.00000 207 -2.7223 2.00000 208 -2.6818 2.00000 209 -2.5993 2.00000 210 -2.5504 2.00000 211 -2.4929 2.00000 212 -2.4510 2.00000 213 -2.4032 2.00000 214 -2.3993 2.00000 215 -2.3880 2.00000 216 -2.3559 2.00000 217 -2.3534 2.00000 218 -2.2669 2.00000 219 -2.2561 2.00000 220 -2.2035 2.00000 221 -2.1116 2.00000 222 -2.1077 2.00000 223 -2.1022 2.00000 224 -1.9929 2.00000 225 -1.9900 2.00000 226 -1.9766 2.00000 227 -1.9499 2.00000 228 -1.9315 2.00000 229 -1.7153 2.00000 230 -1.7079 2.00000 231 -1.7014 2.00000 232 -1.6857 2.00000 233 -1.6785 2.00000 234 -1.6309 2.00000 235 -1.5821 2.00000 236 -1.5774 2.00000 237 -1.4716 2.00000 238 -1.4658 2.00000 239 -1.4589 2.00000 240 -1.3942 2.00000 241 -1.3740 2.00000 242 -1.3300 2.00000 243 -1.3273 2.00000 244 -1.3221 2.00000 245 -1.2907 2.00000 246 -1.2857 2.00000 247 -1.2391 2.00000 248 -1.2258 2.00000 249 -1.2209 2.00000 250 -1.1936 2.00000 251 -1.1766 2.00000 252 -1.1500 2.00000 253 -1.1476 2.00000 254 -1.1301 2.00000 255 -1.0964 2.00000 256 -1.0788 2.00000 257 -1.0767 2.00000 258 -1.0708 2.00000 259 -1.0524 2.00000 260 -1.0482 2.00000 261 -1.0393 2.00000 262 -1.0339 2.00000 263 -0.9910 2.00000 264 -0.9800 2.00000 265 -0.9743 2.00000 266 -0.9626 2.00000 267 -0.9582 2.00000 268 -0.9249 2.00000 269 -0.9006 2.00000 270 -0.8883 2.00000 271 -0.8844 2.00000 272 -0.8686 2.00000 273 -0.8429 2.00000 274 -0.8108 2.00000 275 -0.7530 2.00000 276 -0.7460 2.00000 277 -0.7261 2.00000 278 -0.6950 2.00000 279 -0.5357 2.00000 280 -0.5216 2.00000 281 4.9548 0.00000 282 5.1219 0.00000 283 5.2061 0.00000 284 5.7235 0.00000 285 6.3109 0.00000 286 6.3713 0.00000 287 6.5909 0.00000 288 6.6564 0.00000 289 6.7476 0.00000 290 6.8280 0.00000 291 6.8444 0.00000 292 6.8925 0.00000 293 7.0120 0.00000 294 7.1145 0.00000 295 7.1187 0.00000 296 7.1312 0.00000 297 7.1618 0.00000 298 7.2250 0.00000 299 7.2484 0.00000 300 7.2948 0.00000 301 7.3491 0.00000 302 7.4899 0.00000 303 7.5127 0.00000 304 7.5432 0.00000 305 7.5935 0.00000 306 7.6257 0.00000 307 7.6400 0.00000 308 7.6601 0.00000 309 7.6703 0.00000 310 7.6868 0.00000 311 7.7612 0.00000 312 7.7678 0.00000 313 7.7824 0.00000 314 7.8254 0.00000 315 7.8315 0.00000 316 7.8771 0.00000 317 7.9041 0.00000 318 7.9089 0.00000 319 7.9103 0.00000 320 8.0152 0.00000 321 8.0217 0.00000 322 8.0581 0.00000 323 8.1576 0.00000 324 8.2008 0.00000 325 8.2084 0.00000 326 8.2250 0.00000 327 8.2482 0.00000 328 8.2579 0.00000 329 8.3544 0.00000 330 8.3790 0.00000 331 8.4011 0.00000 332 8.4399 0.00000 333 8.4541 0.00000 334 8.4931 0.00000 335 8.5008 0.00000 336 8.5034 0.00000 337 8.5430 0.00000 338 8.5502 0.00000 339 8.6113 0.00000 340 8.6144 0.00000 341 8.6581 0.00000 342 8.6590 0.00000 343 8.6909 0.00000 344 8.7957 0.00000 345 8.7960 0.00000 346 8.7997 0.00000 347 8.8077 0.00000 348 8.8355 0.00000 349 8.8731 0.00000 350 8.9484 0.00000 351 8.9667 0.00000 352 8.9696 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2649 2.00000 2 -28.2649 2.00000 3 -27.9112 2.00000 4 -27.9111 2.00000 5 -27.8256 2.00000 6 -27.8256 2.00000 7 -27.8196 2.00000 8 -27.8195 2.00000 9 -23.5770 2.00000 10 -23.5684 2.00000 11 -23.5124 2.00000 12 -23.5095 2.00000 13 -23.2841 2.00000 14 -23.2784 2.00000 15 -23.2238 2.00000 16 -23.2193 2.00000 17 -20.1218 2.00000 18 -20.0910 2.00000 19 -20.0654 2.00000 20 -20.0163 2.00000 21 -19.9633 2.00000 22 -19.9489 2.00000 23 -19.9338 2.00000 24 -19.9331 2.00000 25 -19.8735 2.00000 26 -19.8670 2.00000 27 -19.8425 2.00000 28 -19.8408 2.00000 29 -19.7530 2.00000 30 -19.7502 2.00000 31 -19.7158 2.00000 32 -19.7119 2.00000 33 -19.7023 2.00000 34 -19.6927 2.00000 35 -19.6920 2.00000 36 -19.6556 2.00000 37 -19.4395 2.00000 38 -19.4220 2.00000 39 -19.3930 2.00000 40 -19.3914 2.00000 41 -19.3421 2.00000 42 -19.3399 2.00000 43 -19.3238 2.00000 44 -19.3205 2.00000 45 -19.2999 2.00000 46 -19.2924 2.00000 47 -19.2531 2.00000 48 -19.2380 2.00000 49 -19.2216 2.00000 50 -19.1808 2.00000 51 -19.1285 2.00000 52 -19.1137 2.00000 53 -19.1075 2.00000 54 -19.0934 2.00000 55 -19.0510 2.00000 56 -19.0507 2.00000 57 -19.0466 2.00000 58 -19.0295 2.00000 59 -18.9920 2.00000 60 -18.9711 2.00000 61 -18.9358 2.00000 62 -18.9110 2.00000 63 -13.5515 2.00000 64 -13.5510 2.00000 65 -13.0071 2.00000 66 -13.0018 2.00000 67 -12.9399 2.00000 68 -12.9387 2.00000 69 -12.8722 2.00000 70 -12.8675 2.00000 71 -11.7654 2.00000 72 -11.7642 2.00000 73 -11.7638 2.00000 74 -11.7636 2.00000 75 -11.7411 2.00000 76 -11.7405 2.00000 77 -11.4454 2.00000 78 -11.4409 2.00000 79 -11.4155 2.00000 80 -11.4125 2.00000 81 -11.4106 2.00000 82 -11.4075 2.00000 83 -11.3945 2.00000 84 -11.3927 2.00000 85 -11.3672 2.00000 86 -11.3646 2.00000 87 -11.3391 2.00000 88 -11.3348 2.00000 89 -11.3116 2.00000 90 -11.3099 2.00000 91 -11.3096 2.00000 92 -11.3077 2.00000 93 -11.2978 2.00000 94 -11.2953 2.00000 95 -9.5790 2.00000 96 -9.3944 2.00000 97 -9.3723 2.00000 98 -9.3153 2.00000 99 -9.2026 2.00000 100 -9.1156 2.00000 101 -9.0980 2.00000 102 -8.9391 2.00000 103 -8.1185 2.00000 104 -8.0976 2.00000 105 -8.0330 2.00000 106 -7.8987 2.00000 107 -7.8870 2.00000 108 -7.8690 2.00000 109 -7.7941 2.00000 110 -7.7658 2.00000 111 -7.7529 2.00000 112 -7.6973 2.00000 113 -7.6733 2.00000 114 -7.6568 2.00000 115 -7.6438 2.00000 116 -7.6039 2.00000 117 -7.5823 2.00000 118 -7.5410 2.00000 119 -7.4911 2.00000 120 -7.4889 2.00000 121 -7.4602 2.00000 122 -7.3440 2.00000 123 -7.3421 2.00000 124 -7.2584 2.00000 125 -7.2346 2.00000 126 -7.1423 2.00000 127 -7.0551 2.00000 128 -7.0386 2.00000 129 -6.8955 2.00000 130 -6.8951 2.00000 131 -6.8489 2.00000 132 -6.8050 2.00000 133 -6.7323 2.00000 134 -6.7298 2.00000 135 -6.7035 2.00000 136 -6.6748 2.00000 137 -6.5595 2.00000 138 -6.5319 2.00000 139 -6.5034 2.00000 140 -6.4641 2.00000 141 -6.4457 2.00000 142 -6.3361 2.00000 143 -6.3347 2.00000 144 -6.3033 2.00000 145 -6.1212 2.00000 146 -6.1100 2.00000 147 -5.9250 2.00000 148 -5.8867 2.00000 149 -5.5438 2.00000 150 -5.4761 2.00000 151 -5.3513 2.00000 152 -5.3290 2.00000 153 -5.1670 2.00000 154 -5.0994 2.00000 155 -5.0543 2.00000 156 -5.0325 2.00000 157 -4.9932 2.00000 158 -4.8460 2.00000 159 -4.7543 2.00000 160 -4.7188 2.00000 161 -4.7081 2.00000 162 -4.6675 2.00000 163 -4.6391 2.00000 164 -4.5458 2.00000 165 -4.4880 2.00000 166 -4.4520 2.00000 167 -4.4183 2.00000 168 -4.3907 2.00000 169 -3.9604 2.00000 170 -3.9427 2.00000 171 -3.8885 2.00000 172 -3.7861 2.00000 173 -3.7587 2.00000 174 -3.7360 2.00000 175 -3.6500 2.00000 176 -3.6428 2.00000 177 -3.5606 2.00000 178 -3.4992 2.00000 179 -3.4928 2.00000 180 -3.4813 2.00000 181 -3.4786 2.00000 182 -3.4049 2.00000 183 -3.3801 2.00000 184 -3.3728 2.00000 185 -3.3488 2.00000 186 -3.3388 2.00000 187 -3.3056 2.00000 188 -3.2903 2.00000 189 -3.2890 2.00000 190 -3.2430 2.00000 191 -3.2340 2.00000 192 -3.2153 2.00000 193 -3.1811 2.00000 194 -3.1272 2.00000 195 -3.1093 2.00000 196 -3.0713 2.00000 197 -3.0483 2.00000 198 -3.0362 2.00000 199 -2.9774 2.00000 200 -2.9516 2.00000 201 -2.9043 2.00000 202 -2.8287 2.00000 203 -2.8211 2.00000 204 -2.8091 2.00000 205 -2.7934 2.00000 206 -2.7850 2.00000 207 -2.7187 2.00000 208 -2.7042 2.00000 209 -2.5752 2.00000 210 -2.5598 2.00000 211 -2.4754 2.00000 212 -2.4333 2.00000 213 -2.4273 2.00000 214 -2.4037 2.00000 215 -2.3754 2.00000 216 -2.3623 2.00000 217 -2.3268 2.00000 218 -2.1994 2.00000 219 -2.1931 2.00000 220 -2.1712 2.00000 221 -2.1264 2.00000 222 -2.1093 2.00000 223 -2.0652 2.00000 224 -1.9876 2.00000 225 -1.9675 2.00000 226 -1.9654 2.00000 227 -1.9650 2.00000 228 -1.9545 2.00000 229 -1.6993 2.00000 230 -1.6879 2.00000 231 -1.6863 2.00000 232 -1.6852 2.00000 233 -1.6716 2.00000 234 -1.6551 2.00000 235 -1.6035 2.00000 236 -1.5920 2.00000 237 -1.4992 2.00000 238 -1.4574 2.00000 239 -1.4531 2.00000 240 -1.3732 2.00000 241 -1.3562 2.00000 242 -1.3388 2.00000 243 -1.3281 2.00000 244 -1.3101 2.00000 245 -1.3034 2.00000 246 -1.2740 2.00000 247 -1.2381 2.00000 248 -1.2310 2.00000 249 -1.2247 2.00000 250 -1.1831 2.00000 251 -1.1691 2.00000 252 -1.1401 2.00000 253 -1.1395 2.00000 254 -1.1182 2.00000 255 -1.1083 2.00000 256 -1.0937 2.00000 257 -1.0849 2.00000 258 -1.0807 2.00000 259 -1.0740 2.00000 260 -1.0433 2.00000 261 -1.0349 2.00000 262 -1.0250 2.00000 263 -1.0091 2.00000 264 -1.0020 2.00000 265 -0.9933 2.00000 266 -0.9901 2.00000 267 -0.9451 2.00000 268 -0.9326 2.00000 269 -0.9296 2.00000 270 -0.8966 2.00000 271 -0.8861 2.00000 272 -0.8459 2.00000 273 -0.8414 2.00000 274 -0.8350 2.00000 275 -0.7691 2.00000 276 -0.7375 2.00000 277 -0.7315 2.00000 278 -0.7260 2.00000 279 -0.5336 2.00000 280 -0.5131 2.00000 281 4.9774 0.00000 282 5.2018 0.00000 283 5.9457 0.00000 284 5.9801 0.00000 285 6.0638 0.00000 286 6.1909 0.00000 287 6.3201 0.00000 288 6.5272 0.00000 289 6.5281 0.00000 290 6.5894 0.00000 291 6.7891 0.00000 292 6.8069 0.00000 293 6.8380 0.00000 294 6.9307 0.00000 295 7.0563 0.00000 296 7.0847 0.00000 297 7.1343 0.00000 298 7.1682 0.00000 299 7.1816 0.00000 300 7.3287 0.00000 301 7.3726 0.00000 302 7.4203 0.00000 303 7.4704 0.00000 304 7.5280 0.00000 305 7.5760 0.00000 306 7.5837 0.00000 307 7.6346 0.00000 308 7.6488 0.00000 309 7.7245 0.00000 310 7.7949 0.00000 311 7.8078 0.00000 312 7.8212 0.00000 313 7.8326 0.00000 314 7.8526 0.00000 315 7.8748 0.00000 316 7.9166 0.00000 317 7.9834 0.00000 318 8.0254 0.00000 319 8.0387 0.00000 320 8.0701 0.00000 321 8.1248 0.00000 322 8.1476 0.00000 323 8.1720 0.00000 324 8.1727 0.00000 325 8.2636 0.00000 326 8.2673 0.00000 327 8.2868 0.00000 328 8.3430 0.00000 329 8.3496 0.00000 330 8.3569 0.00000 331 8.3614 0.00000 332 8.4751 0.00000 333 8.5114 0.00000 334 8.5183 0.00000 335 8.5429 0.00000 336 8.5753 0.00000 337 8.5828 0.00000 338 8.6370 0.00000 339 8.6386 0.00000 340 8.6609 0.00000 341 8.6688 0.00000 342 8.7130 0.00000 343 8.7236 0.00000 344 8.7363 0.00000 345 8.8312 0.00000 346 8.8425 0.00000 347 8.8527 0.00000 348 8.8705 0.00000 349 8.9058 0.00000 350 8.9067 0.00000 351 8.9810 0.00000 352 8.9890 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2649 2.00000 2 -28.2649 2.00000 3 -27.9112 2.00000 4 -27.9112 2.00000 5 -27.8256 2.00000 6 -27.8256 2.00000 7 -27.8195 2.00000 8 -27.8195 2.00000 9 -23.5763 2.00000 10 -23.5691 2.00000 11 -23.5132 2.00000 12 -23.5087 2.00000 13 -23.2845 2.00000 14 -23.2780 2.00000 15 -23.2234 2.00000 16 -23.2197 2.00000 17 -20.1215 2.00000 18 -20.0909 2.00000 19 -20.0658 2.00000 20 -20.0164 2.00000 21 -19.9607 2.00000 22 -19.9476 2.00000 23 -19.9359 2.00000 24 -19.9353 2.00000 25 -19.8702 2.00000 26 -19.8673 2.00000 27 -19.8431 2.00000 28 -19.8429 2.00000 29 -19.7518 2.00000 30 -19.7517 2.00000 31 -19.7191 2.00000 32 -19.7094 2.00000 33 -19.6967 2.00000 34 -19.6967 2.00000 35 -19.6925 2.00000 36 -19.6553 2.00000 37 -19.4378 2.00000 38 -19.4221 2.00000 39 -19.3938 2.00000 40 -19.3930 2.00000 41 -19.3460 2.00000 42 -19.3359 2.00000 43 -19.3225 2.00000 44 -19.3221 2.00000 45 -19.2996 2.00000 46 -19.2915 2.00000 47 -19.2591 2.00000 48 -19.2337 2.00000 49 -19.2147 2.00000 50 -19.1862 2.00000 51 -19.1290 2.00000 52 -19.1133 2.00000 53 -19.1081 2.00000 54 -19.0928 2.00000 55 -19.0520 2.00000 56 -19.0498 2.00000 57 -19.0470 2.00000 58 -19.0288 2.00000 59 -18.9921 2.00000 60 -18.9709 2.00000 61 -18.9357 2.00000 62 -18.9113 2.00000 63 -13.5513 2.00000 64 -13.5511 2.00000 65 -13.0047 2.00000 66 -13.0044 2.00000 67 -12.9394 2.00000 68 -12.9391 2.00000 69 -12.8698 2.00000 70 -12.8696 2.00000 71 -11.7651 2.00000 72 -11.7646 2.00000 73 -11.7639 2.00000 74 -11.7636 2.00000 75 -11.7409 2.00000 76 -11.7407 2.00000 77 -11.4435 2.00000 78 -11.4434 2.00000 79 -11.4157 2.00000 80 -11.4155 2.00000 81 -11.4062 2.00000 82 -11.4062 2.00000 83 -11.3952 2.00000 84 -11.3948 2.00000 85 -11.3657 2.00000 86 -11.3657 2.00000 87 -11.3369 2.00000 88 -11.3368 2.00000 89 -11.3107 2.00000 90 -11.3104 2.00000 91 -11.3092 2.00000 92 -11.3090 2.00000 93 -11.2964 2.00000 94 -11.2963 2.00000 95 -9.5789 2.00000 96 -9.3939 2.00000 97 -9.3714 2.00000 98 -9.3084 2.00000 99 -9.2043 2.00000 100 -9.1242 2.00000 101 -9.1005 2.00000 102 -8.9341 2.00000 103 -8.1186 2.00000 104 -8.0959 2.00000 105 -8.0351 2.00000 106 -7.9041 2.00000 107 -7.8925 2.00000 108 -7.8436 2.00000 109 -7.7968 2.00000 110 -7.7666 2.00000 111 -7.7510 2.00000 112 -7.7483 2.00000 113 -7.6841 2.00000 114 -7.6314 2.00000 115 -7.6170 2.00000 116 -7.5857 2.00000 117 -7.5726 2.00000 118 -7.5672 2.00000 119 -7.4976 2.00000 120 -7.4803 2.00000 121 -7.4494 2.00000 122 -7.3536 2.00000 123 -7.3450 2.00000 124 -7.2581 2.00000 125 -7.2457 2.00000 126 -7.1344 2.00000 127 -7.0568 2.00000 128 -7.0362 2.00000 129 -6.9123 2.00000 130 -6.8787 2.00000 131 -6.8472 2.00000 132 -6.8155 2.00000 133 -6.7384 2.00000 134 -6.7110 2.00000 135 -6.7063 2.00000 136 -6.7007 2.00000 137 -6.5464 2.00000 138 -6.5089 2.00000 139 -6.4941 2.00000 140 -6.4857 2.00000 141 -6.4417 2.00000 142 -6.3363 2.00000 143 -6.3239 2.00000 144 -6.3210 2.00000 145 -6.1214 2.00000 146 -6.1083 2.00000 147 -5.9154 2.00000 148 -5.8971 2.00000 149 -5.5207 2.00000 150 -5.4859 2.00000 151 -5.3539 2.00000 152 -5.3489 2.00000 153 -5.1320 2.00000 154 -5.1269 2.00000 155 -5.0730 2.00000 156 -5.0334 2.00000 157 -4.9227 2.00000 158 -4.9081 2.00000 159 -4.7267 2.00000 160 -4.7132 2.00000 161 -4.7052 2.00000 162 -4.6822 2.00000 163 -4.6036 2.00000 164 -4.5957 2.00000 165 -4.4872 2.00000 166 -4.4572 2.00000 167 -4.4236 2.00000 168 -4.3862 2.00000 169 -3.9642 2.00000 170 -3.9508 2.00000 171 -3.8766 2.00000 172 -3.7667 2.00000 173 -3.7601 2.00000 174 -3.7451 2.00000 175 -3.6571 2.00000 176 -3.6330 2.00000 177 -3.5495 2.00000 178 -3.5075 2.00000 179 -3.4993 2.00000 180 -3.4904 2.00000 181 -3.4873 2.00000 182 -3.3926 2.00000 183 -3.3810 2.00000 184 -3.3784 2.00000 185 -3.3550 2.00000 186 -3.3224 2.00000 187 -3.3214 2.00000 188 -3.2898 2.00000 189 -3.2666 2.00000 190 -3.2433 2.00000 191 -3.2304 2.00000 192 -3.2077 2.00000 193 -3.1926 2.00000 194 -3.1028 2.00000 195 -3.1012 2.00000 196 -3.0910 2.00000 197 -3.0362 2.00000 198 -3.0237 2.00000 199 -2.9605 2.00000 200 -2.9552 2.00000 201 -2.9002 2.00000 202 -2.8928 2.00000 203 -2.8279 2.00000 204 -2.8102 2.00000 205 -2.7903 2.00000 206 -2.7649 2.00000 207 -2.7240 2.00000 208 -2.7139 2.00000 209 -2.5689 2.00000 210 -2.5400 2.00000 211 -2.4699 2.00000 212 -2.4444 2.00000 213 -2.4152 2.00000 214 -2.4062 2.00000 215 -2.3818 2.00000 216 -2.3528 2.00000 217 -2.3330 2.00000 218 -2.2234 2.00000 219 -2.2039 2.00000 220 -2.1473 2.00000 221 -2.1186 2.00000 222 -2.1121 2.00000 223 -2.0715 2.00000 224 -1.9840 2.00000 225 -1.9826 2.00000 226 -1.9769 2.00000 227 -1.9698 2.00000 228 -1.9460 2.00000 229 -1.7059 2.00000 230 -1.6857 2.00000 231 -1.6785 2.00000 232 -1.6763 2.00000 233 -1.6716 2.00000 234 -1.6504 2.00000 235 -1.6102 2.00000 236 -1.5775 2.00000 237 -1.5089 2.00000 238 -1.4555 2.00000 239 -1.4551 2.00000 240 -1.3756 2.00000 241 -1.3574 2.00000 242 -1.3380 2.00000 243 -1.3247 2.00000 244 -1.3113 2.00000 245 -1.2978 2.00000 246 -1.2746 2.00000 247 -1.2680 2.00000 248 -1.2271 2.00000 249 -1.2021 2.00000 250 -1.1803 2.00000 251 -1.1729 2.00000 252 -1.1600 2.00000 253 -1.1479 2.00000 254 -1.1372 2.00000 255 -1.1276 2.00000 256 -1.0871 2.00000 257 -1.0791 2.00000 258 -1.0542 2.00000 259 -1.0452 2.00000 260 -1.0392 2.00000 261 -1.0162 2.00000 262 -1.0054 2.00000 263 -0.9977 2.00000 264 -0.9967 2.00000 265 -0.9927 2.00000 266 -0.9791 2.00000 267 -0.9776 2.00000 268 -0.9563 2.00000 269 -0.9163 2.00000 270 -0.9042 2.00000 271 -0.8790 2.00000 272 -0.8749 2.00000 273 -0.8374 2.00000 274 -0.8365 2.00000 275 -0.7977 2.00000 276 -0.7451 2.00000 277 -0.7306 2.00000 278 -0.6838 2.00000 279 -0.5352 2.00000 280 -0.5265 2.00000 281 5.1502 0.00000 282 5.4592 0.00000 283 5.5167 0.00000 284 5.5992 0.00000 285 6.1216 0.00000 286 6.1820 0.00000 287 6.3619 0.00000 288 6.5010 0.00000 289 6.5210 0.00000 290 6.6447 0.00000 291 6.8282 0.00000 292 6.8465 0.00000 293 6.9550 0.00000 294 7.0855 0.00000 295 7.0996 0.00000 296 7.1175 0.00000 297 7.1590 0.00000 298 7.2450 0.00000 299 7.2721 0.00000 300 7.2862 0.00000 301 7.3819 0.00000 302 7.4085 0.00000 303 7.4202 0.00000 304 7.5618 0.00000 305 7.5647 0.00000 306 7.5925 0.00000 307 7.6475 0.00000 308 7.6622 0.00000 309 7.6753 0.00000 310 7.7129 0.00000 311 7.7758 0.00000 312 7.8210 0.00000 313 7.8213 0.00000 314 7.8561 0.00000 315 7.8993 0.00000 316 7.9359 0.00000 317 7.9521 0.00000 318 7.9645 0.00000 319 8.0256 0.00000 320 8.0509 0.00000 321 8.0900 0.00000 322 8.1514 0.00000 323 8.1874 0.00000 324 8.1952 0.00000 325 8.2235 0.00000 326 8.2430 0.00000 327 8.2761 0.00000 328 8.2865 0.00000 329 8.3410 0.00000 330 8.3658 0.00000 331 8.3908 0.00000 332 8.3976 0.00000 333 8.4101 0.00000 334 8.4912 0.00000 335 8.5203 0.00000 336 8.5611 0.00000 337 8.5815 0.00000 338 8.5994 0.00000 339 8.6156 0.00000 340 8.6739 0.00000 341 8.6984 0.00000 342 8.7401 0.00000 343 8.7842 0.00000 344 8.8202 0.00000 345 8.8345 0.00000 346 8.8626 0.00000 347 8.8892 0.00000 348 8.9077 0.00000 349 8.9223 0.00000 350 8.9568 0.00000 351 8.9842 0.00000 352 9.0121 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2649 2.00000 2 -28.2649 2.00000 3 -27.9112 2.00000 4 -27.9111 2.00000 5 -27.8256 2.00000 6 -27.8256 2.00000 7 -27.8196 2.00000 8 -27.8195 2.00000 9 -23.5756 2.00000 10 -23.5699 2.00000 11 -23.5140 2.00000 12 -23.5079 2.00000 13 -23.2850 2.00000 14 -23.2776 2.00000 15 -23.2229 2.00000 16 -23.2202 2.00000 17 -20.1216 2.00000 18 -20.0911 2.00000 19 -20.0655 2.00000 20 -20.0152 2.00000 21 -19.9582 2.00000 22 -19.9486 2.00000 23 -19.9409 2.00000 24 -19.9341 2.00000 25 -19.8676 2.00000 26 -19.8667 2.00000 27 -19.8445 2.00000 28 -19.8435 2.00000 29 -19.7534 2.00000 30 -19.7503 2.00000 31 -19.7212 2.00000 32 -19.7055 2.00000 33 -19.6989 2.00000 34 -19.6953 2.00000 35 -19.6939 2.00000 36 -19.6548 2.00000 37 -19.4361 2.00000 38 -19.4222 2.00000 39 -19.3957 2.00000 40 -19.3930 2.00000 41 -19.3505 2.00000 42 -19.3323 2.00000 43 -19.3240 2.00000 44 -19.3201 2.00000 45 -19.2994 2.00000 46 -19.2907 2.00000 47 -19.2649 2.00000 48 -19.2265 2.00000 49 -19.2120 2.00000 50 -19.1895 2.00000 51 -19.1297 2.00000 52 -19.1135 2.00000 53 -19.1085 2.00000 54 -19.0927 2.00000 55 -19.0530 2.00000 56 -19.0486 2.00000 57 -19.0476 2.00000 58 -19.0281 2.00000 59 -18.9922 2.00000 60 -18.9707 2.00000 61 -18.9356 2.00000 62 -18.9115 2.00000 63 -13.5517 2.00000 64 -13.5508 2.00000 65 -13.0068 2.00000 66 -13.0022 2.00000 67 -12.9402 2.00000 68 -12.9381 2.00000 69 -12.8722 2.00000 70 -12.8673 2.00000 71 -11.7660 2.00000 72 -11.7642 2.00000 73 -11.7639 2.00000 74 -11.7632 2.00000 75 -11.7409 2.00000 76 -11.7406 2.00000 77 -11.4453 2.00000 78 -11.4411 2.00000 79 -11.4152 2.00000 80 -11.4130 2.00000 81 -11.4112 2.00000 82 -11.4070 2.00000 83 -11.3954 2.00000 84 -11.3921 2.00000 85 -11.3669 2.00000 86 -11.3654 2.00000 87 -11.3394 2.00000 88 -11.3344 2.00000 89 -11.3118 2.00000 90 -11.3106 2.00000 91 -11.3092 2.00000 92 -11.3074 2.00000 93 -11.2978 2.00000 94 -11.2952 2.00000 95 -9.5785 2.00000 96 -9.3932 2.00000 97 -9.3707 2.00000 98 -9.3004 2.00000 99 -9.2084 2.00000 100 -9.1275 2.00000 101 -9.1073 2.00000 102 -8.9293 2.00000 103 -8.1197 2.00000 104 -8.0947 2.00000 105 -8.0365 2.00000 106 -7.9131 2.00000 107 -7.8786 2.00000 108 -7.8438 2.00000 109 -7.8013 2.00000 110 -7.7969 2.00000 111 -7.7466 2.00000 112 -7.6956 2.00000 113 -7.6891 2.00000 114 -7.6555 2.00000 115 -7.6295 2.00000 116 -7.5927 2.00000 117 -7.5702 2.00000 118 -7.5251 2.00000 119 -7.5019 2.00000 120 -7.4818 2.00000 121 -7.4498 2.00000 122 -7.3757 2.00000 123 -7.3402 2.00000 124 -7.2761 2.00000 125 -7.2312 2.00000 126 -7.1260 2.00000 127 -7.0563 2.00000 128 -7.0226 2.00000 129 -6.9127 2.00000 130 -6.9039 2.00000 131 -6.8412 2.00000 132 -6.7809 2.00000 133 -6.7731 2.00000 134 -6.7635 2.00000 135 -6.6962 2.00000 136 -6.6693 2.00000 137 -6.5245 2.00000 138 -6.5063 2.00000 139 -6.4939 2.00000 140 -6.4923 2.00000 141 -6.4411 2.00000 142 -6.3466 2.00000 143 -6.3351 2.00000 144 -6.3032 2.00000 145 -6.1346 2.00000 146 -6.0917 2.00000 147 -5.9093 2.00000 148 -5.9087 2.00000 149 -5.5377 2.00000 150 -5.4287 2.00000 151 -5.3896 2.00000 152 -5.3460 2.00000 153 -5.1499 2.00000 154 -5.1154 2.00000 155 -5.0772 2.00000 156 -5.0256 2.00000 157 -4.9825 2.00000 158 -4.8413 2.00000 159 -4.7246 2.00000 160 -4.7077 2.00000 161 -4.7039 2.00000 162 -4.6911 2.00000 163 -4.6417 2.00000 164 -4.5763 2.00000 165 -4.4805 2.00000 166 -4.4644 2.00000 167 -4.4224 2.00000 168 -4.3905 2.00000 169 -3.9643 2.00000 170 -3.9432 2.00000 171 -3.8925 2.00000 172 -3.7802 2.00000 173 -3.7603 2.00000 174 -3.7175 2.00000 175 -3.6445 2.00000 176 -3.6190 2.00000 177 -3.5347 2.00000 178 -3.5295 2.00000 179 -3.5154 2.00000 180 -3.4987 2.00000 181 -3.4646 2.00000 182 -3.4243 2.00000 183 -3.3937 2.00000 184 -3.3608 2.00000 185 -3.3209 2.00000 186 -3.3189 2.00000 187 -3.3147 2.00000 188 -3.2834 2.00000 189 -3.2692 2.00000 190 -3.2445 2.00000 191 -3.2415 2.00000 192 -3.2039 2.00000 193 -3.1942 2.00000 194 -3.1241 2.00000 195 -3.1170 2.00000 196 -3.1018 2.00000 197 -3.0338 2.00000 198 -3.0006 2.00000 199 -2.9739 2.00000 200 -2.9414 2.00000 201 -2.8894 2.00000 202 -2.8848 2.00000 203 -2.8396 2.00000 204 -2.8155 2.00000 205 -2.7911 2.00000 206 -2.7447 2.00000 207 -2.7205 2.00000 208 -2.7080 2.00000 209 -2.6046 2.00000 210 -2.5227 2.00000 211 -2.4653 2.00000 212 -2.4493 2.00000 213 -2.4221 2.00000 214 -2.3903 2.00000 215 -2.3789 2.00000 216 -2.3609 2.00000 217 -2.3347 2.00000 218 -2.2121 2.00000 219 -2.1948 2.00000 220 -2.1593 2.00000 221 -2.1272 2.00000 222 -2.1228 2.00000 223 -2.0737 2.00000 224 -2.0078 2.00000 225 -1.9763 2.00000 226 -1.9679 2.00000 227 -1.9616 2.00000 228 -1.9605 2.00000 229 -1.7018 2.00000 230 -1.6913 2.00000 231 -1.6761 2.00000 232 -1.6717 2.00000 233 -1.6605 2.00000 234 -1.6522 2.00000 235 -1.6017 2.00000 236 -1.5771 2.00000 237 -1.4970 2.00000 238 -1.4603 2.00000 239 -1.4524 2.00000 240 -1.4069 2.00000 241 -1.3571 2.00000 242 -1.3426 2.00000 243 -1.3349 2.00000 244 -1.3316 2.00000 245 -1.3080 2.00000 246 -1.2936 2.00000 247 -1.2365 2.00000 248 -1.2323 2.00000 249 -1.1849 2.00000 250 -1.1776 2.00000 251 -1.1704 2.00000 252 -1.1588 2.00000 253 -1.1297 2.00000 254 -1.1061 2.00000 255 -1.0974 2.00000 256 -1.0837 2.00000 257 -1.0773 2.00000 258 -1.0757 2.00000 259 -1.0706 2.00000 260 -1.0503 2.00000 261 -1.0238 2.00000 262 -1.0233 2.00000 263 -1.0047 2.00000 264 -0.9952 2.00000 265 -0.9897 2.00000 266 -0.9719 2.00000 267 -0.9540 2.00000 268 -0.9367 2.00000 269 -0.9179 2.00000 270 -0.9059 2.00000 271 -0.8862 2.00000 272 -0.8771 2.00000 273 -0.8387 2.00000 274 -0.8345 2.00000 275 -0.8132 2.00000 276 -0.7545 2.00000 277 -0.7240 2.00000 278 -0.6892 2.00000 279 -0.5262 2.00000 280 -0.5259 2.00000 281 5.2393 0.00000 282 5.4689 0.00000 283 5.6790 0.00000 284 5.7153 0.00000 285 5.7899 0.00000 286 5.9286 0.00000 287 6.1074 0.00000 288 6.4251 0.00000 289 6.7372 0.00000 290 6.7583 0.00000 291 6.8877 0.00000 292 7.0000 0.00000 293 7.0200 0.00000 294 7.0838 0.00000 295 7.1002 0.00000 296 7.1447 0.00000 297 7.1745 0.00000 298 7.2109 0.00000 299 7.2526 0.00000 300 7.3404 0.00000 301 7.3907 0.00000 302 7.4806 0.00000 303 7.5263 0.00000 304 7.5264 0.00000 305 7.5490 0.00000 306 7.6197 0.00000 307 7.6486 0.00000 308 7.6700 0.00000 309 7.6704 0.00000 310 7.7669 0.00000 311 7.7777 0.00000 312 7.7939 0.00000 313 7.7966 0.00000 314 7.8658 0.00000 315 7.8854 0.00000 316 7.9176 0.00000 317 7.9519 0.00000 318 7.9794 0.00000 319 8.0072 0.00000 320 8.0285 0.00000 321 8.0568 0.00000 322 8.0900 0.00000 323 8.1190 0.00000 324 8.1728 0.00000 325 8.1834 0.00000 326 8.2081 0.00000 327 8.2265 0.00000 328 8.2900 0.00000 329 8.3421 0.00000 330 8.3756 0.00000 331 8.3848 0.00000 332 8.4256 0.00000 333 8.4651 0.00000 334 8.5147 0.00000 335 8.5222 0.00000 336 8.5484 0.00000 337 8.5952 0.00000 338 8.6024 0.00000 339 8.6215 0.00000 340 8.6272 0.00000 341 8.6817 0.00000 342 8.6940 0.00000 343 8.7123 0.00000 344 8.8053 0.00000 345 8.8107 0.00000 346 8.8993 0.00000 347 8.9234 0.00000 348 8.9386 0.00000 349 8.9765 0.00000 350 8.9878 0.00000 351 9.0213 0.00000 352 9.0254 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.087 -0.000 -0.001 -0.001 -0.000 -0.000 -0.001 0.087 -2.118 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.800 -0.000 -0.000 -16.552 -0.000 -0.000 -0.001 -0.001 -0.000 -16.802 0.000 -0.000 -16.554 0.000 -0.001 -0.001 -0.000 0.000 -16.801 -0.000 0.000 -16.553 -0.000 -0.000 -16.552 -0.000 -0.000 -16.300 -0.000 -0.000 -0.000 -0.001 -0.000 -16.554 0.000 -0.000 -16.302 0.000 -0.001 -0.001 -0.000 0.000 -16.553 -0.000 0.000 -16.301 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.021 0.000 0.012 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.066 0.004 0.000 -0.058 0.007 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.180 0.000 0.000 -1.180 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.011 0.066 0.000 3.041 -0.044 0.000 -1.069 0.044 0.000 0.000 0.028 -0.013 -0.004 -0.021 0.004 0.000 -0.044 3.226 0.000 0.044 -1.232 0.000 0.000 -0.015 -0.010 -0.011 0.000 0.000 -1.180 0.000 0.000 1.193 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.012 -0.058 0.000 -1.069 0.044 0.000 1.107 -0.044 0.000 0.000 -0.023 0.014 0.004 0.021 0.007 0.000 0.044 -1.232 0.000 -0.044 1.249 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.015 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.004 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2905667 Edisp (eV): -12.29007 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.03562 1126.03562 1126.03562 Ewald -5134.68260 -8214.55136 -7124.54998 0.00001 -0.00013 389.42331 Hartree 6065.98477 3991.13447 4420.28599 0.00001 0.00000 273.15831 E(xc) -2508.43268 -2513.24305 -2509.42623 0.00003 0.00000 1.12340 Local -9184.21367 -4252.51243 -5549.45708 0.00025 0.00002 -645.35982 n-local -683.55242 -693.11588 -682.98755 0.00281 -0.00312 -2.42881 augment 156.77386 170.73793 155.49321 -0.00044 0.00005 -0.41188 Kinetic 10175.94355 10400.29653 10178.04418 0.06530 -0.00065 -16.06634 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99569 -14.99855 -13.68464 0.00000 -0.00000 0.45036 ------------------------------------------------------------------------------------- Total -0.13927 -0.21671 -0.24647 0.00000 0.00000 -0.11148 in kB -0.14551 -0.22642 -0.25752 0.00000 0.00000 -0.11647 external pressure = -0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1533.46 direct lattice vectors reciprocal lattice vectors 19.923557454 0.000000000 -0.232814708 0.050248878 -0.062276016 0.004881209 9.961778727 8.028773103 -0.116407354 0.000000000 0.124552031 0.000000000 -0.932290493 0.000000000 9.597325074 0.001218952 0.000000000 0.104314109 length of vectors 19.924917674 12.794990568 9.642500409 0.080169060 0.124552031 0.104321231 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.744E-06 0.550E+02 0.125E+03 -.102E-04 -.554E+02 0.465E+00 0.000E+00 0.340E+00 -.209E-02 0.517E-07 0.672E-03 0.125E+03 -.744E-06 -.550E+02 -.125E+03 0.102E-04 0.554E+02 -.465E+00 0.000E+00 -.340E+00 0.209E-02 -.517E-07 -.672E-03 -.141E+03 -.351E-05 0.625E+02 0.141E+03 0.194E-04 -.628E+02 0.568E+00 0.000E+00 0.212E+00 0.374E-02 -.542E-07 0.467E-02 0.141E+03 0.351E-05 -.625E+02 -.141E+03 -.194E-04 0.628E+02 -.568E+00 0.000E+00 -.212E+00 -.374E-02 0.542E-07 -.467E-02 -.342E+02 -.738E+02 -.644E+02 0.336E+02 0.733E+02 0.648E+02 0.530E+00 0.525E+00 -.381E+00 -.149E-02 0.956E-03 -.986E-03 0.342E+02 -.738E+02 0.644E+02 -.336E+02 0.733E+02 -.648E+02 -.530E+00 0.525E+00 0.381E+00 0.149E-02 0.956E-03 0.986E-03 0.342E+02 0.738E+02 0.644E+02 -.336E+02 -.733E+02 -.648E+02 -.530E+00 -.525E+00 0.381E+00 0.149E-02 -.956E-03 0.986E-03 -.342E+02 0.738E+02 -.644E+02 0.336E+02 -.733E+02 0.648E+02 0.530E+00 -.525E+00 -.381E+00 -.149E-02 -.956E-03 -.986E-03 -.808E-12 -.761E-14 -.224E-11 0.222E-12 -.185E-12 0.324E-13 0.103E-24 0.000E+00 0.000E+00 -.193E-12 0.581E-13 -.431E-12 0.247E-13 -.947E-13 0.167E-13 0.370E-13 0.846E-14 -.255E-13 0.129E-25 0.000E+00 0.103E-24 0.103E-11 0.150E-12 0.109E-11 -.168E-13 -.179E-13 -.184E-13 0.173E-13 0.324E-13 0.154E-12 0.149E-24 0.000E+00 -.103E-24 0.144E-13 -.201E-12 -.625E-12 0.983E-12 0.317E-11 0.228E-11 0.541E-14 -.809E-13 0.111E-12 -.194E-24 0.000E+00 0.000E+00 -.749E-12 0.283E-12 -.913E-12 -.950E+00 0.247E+00 0.119E+01 0.951E+00 -.836E-01 -.152E+01 -.211E-01 -.133E+00 0.323E+00 0.705E-04 0.734E-03 0.734E-03 0.950E+00 0.247E+00 -.119E+01 -.951E+00 -.836E-01 0.152E+01 0.211E-01 -.133E+00 -.323E+00 -.705E-04 0.734E-03 -.734E-03 0.950E+00 -.247E+00 -.119E+01 -.951E+00 0.836E-01 0.152E+01 0.211E-01 0.133E+00 -.323E+00 -.705E-04 -.734E-03 -.734E-03 -.950E+00 -.247E+00 0.119E+01 0.951E+00 0.836E-01 -.152E+01 -.211E-01 0.133E+00 0.323E+00 0.705E-04 -.734E-03 0.734E-03 -.532E+02 0.493E+01 -.586E+01 0.523E+02 -.688E+01 0.642E+01 0.944E+00 0.196E+01 -.599E+00 -.997E-03 -.143E-02 0.336E-02 0.532E+02 0.493E+01 0.586E+01 -.523E+02 -.688E+01 -.642E+01 -.944E+00 0.196E+01 0.599E+00 0.997E-03 -.143E-02 -.336E-02 0.532E+02 -.493E+01 0.586E+01 -.523E+02 0.688E+01 -.642E+01 -.944E+00 -.196E+01 0.599E+00 0.997E-03 0.143E-02 -.336E-02 -.532E+02 -.493E+01 -.586E+01 0.523E+02 0.688E+01 0.642E+01 0.944E+00 -.196E+01 -.599E+00 -.997E-03 0.143E-02 0.336E-02 0.526E+02 -.570E+01 0.115E+02 -.552E+02 0.728E+01 -.115E+02 0.254E+01 -.158E+01 -.297E-01 -.188E-02 0.248E-02 -.351E-02 -.526E+02 -.570E+01 -.115E+02 0.552E+02 0.728E+01 0.115E+02 -.254E+01 -.158E+01 0.297E-01 0.188E-02 0.248E-02 0.351E-02 -.526E+02 0.570E+01 -.115E+02 0.552E+02 -.728E+01 0.115E+02 -.254E+01 0.158E+01 0.297E-01 0.188E-02 -.248E-02 0.351E-02 0.526E+02 0.570E+01 0.115E+02 -.552E+02 -.728E+01 -.115E+02 0.254E+01 0.158E+01 -.297E-01 -.188E-02 -.248E-02 -.351E-02 0.105E+02 -.848E-06 -.555E+02 -.108E+02 0.106E-04 0.557E+02 0.350E+00 0.000E+00 -.223E+00 -.993E-03 -.586E-07 0.702E-02 -.105E+02 0.848E-06 0.555E+02 0.108E+02 -.106E-04 -.557E+02 -.350E+00 0.000E+00 0.223E+00 0.993E-03 0.586E-07 -.702E-02 0.376E+02 -.404E-06 0.736E+02 -.382E+02 0.762E-05 -.740E+02 0.585E+00 0.000E+00 0.451E+00 0.673E-02 0.135E-07 0.100E-01 -.376E+02 0.404E-06 -.736E+02 0.382E+02 -.762E-05 0.740E+02 -.585E+00 0.000E+00 -.451E+00 -.673E-02 -.135E-07 -.100E-01 0.213E+02 -.823E+02 0.309E+02 -.215E+02 0.825E+02 -.314E+02 0.245E+00 -.153E+00 0.403E+00 -.293E-02 -.116E-03 -.266E-02 -.213E+02 -.823E+02 -.309E+02 0.215E+02 0.825E+02 0.314E+02 -.245E+00 -.153E+00 -.403E+00 0.293E-02 -.116E-03 0.266E-02 -.213E+02 0.823E+02 -.309E+02 0.215E+02 -.825E+02 0.314E+02 -.245E+00 0.153E+00 -.403E+00 0.293E-02 0.116E-03 0.266E-02 0.213E+02 0.823E+02 0.309E+02 -.215E+02 -.825E+02 -.314E+02 0.245E+00 0.153E+00 0.403E+00 -.293E-02 0.116E-03 -.266E-02 0.232E+02 -.230E+03 0.100E+03 -.331E+02 0.265E+03 -.121E+03 0.996E+01 -.354E+02 0.203E+02 -.114E-02 0.309E-02 -.294E-02 -.232E+02 -.230E+03 -.100E+03 0.331E+02 0.265E+03 0.121E+03 -.996E+01 -.354E+02 -.203E+02 0.114E-02 0.309E-02 0.294E-02 -.232E+02 0.230E+03 -.100E+03 0.331E+02 -.265E+03 0.121E+03 -.996E+01 0.354E+02 -.203E+02 0.114E-02 -.309E-02 0.294E-02 0.232E+02 0.230E+03 0.100E+03 -.331E+02 -.265E+03 -.121E+03 0.996E+01 0.354E+02 0.203E+02 -.114E-02 -.309E-02 -.294E-02 0.110E+02 0.236E+03 0.113E+03 -.196E+02 -.272E+03 -.135E+03 0.860E+01 0.360E+02 0.222E+02 -.156E-02 0.137E-02 0.245E-02 -.110E+02 0.236E+03 -.113E+03 0.196E+02 -.272E+03 0.135E+03 -.860E+01 0.360E+02 -.222E+02 0.156E-02 0.137E-02 -.245E-02 -.110E+02 -.236E+03 -.113E+03 0.196E+02 0.272E+03 0.135E+03 -.860E+01 -.360E+02 -.222E+02 0.156E-02 -.137E-02 -.245E-02 0.110E+02 -.236E+03 0.113E+03 -.196E+02 0.272E+03 -.135E+03 0.860E+01 -.360E+02 0.222E+02 -.156E-02 -.137E-02 0.245E-02 0.364E+02 0.158E+02 -.235E+03 -.507E+02 -.179E+02 0.276E+03 0.143E+02 0.216E+01 -.411E+02 -.922E-04 0.327E-03 0.736E-03 -.364E+02 0.158E+02 0.235E+03 0.507E+02 -.179E+02 -.276E+03 -.143E+02 0.216E+01 0.411E+02 0.921E-04 0.327E-03 -.736E-03 -.364E+02 -.158E+02 0.235E+03 0.507E+02 0.179E+02 -.276E+03 -.143E+02 -.216E+01 0.411E+02 0.922E-04 -.327E-03 -.736E-03 0.364E+02 -.158E+02 -.235E+03 -.507E+02 0.179E+02 0.276E+03 0.143E+02 -.216E+01 -.411E+02 -.921E-04 -.327E-03 0.736E-03 -.120E+02 -.203E+03 0.982E+02 0.363E+01 0.237E+03 -.114E+03 0.844E+01 -.340E+02 0.162E+02 0.523E-03 -.378E-02 0.175E-02 0.120E+02 -.203E+03 -.982E+02 -.363E+01 0.237E+03 0.114E+03 -.844E+01 -.340E+02 -.162E+02 -.523E-03 -.378E-02 -.175E-02 0.120E+02 0.203E+03 -.982E+02 -.363E+01 -.237E+03 0.114E+03 -.844E+01 0.340E+02 -.162E+02 -.523E-03 0.378E-02 -.175E-02 -.120E+02 0.203E+03 0.982E+02 0.363E+01 -.237E+03 -.114E+03 0.844E+01 0.340E+02 0.162E+02 0.523E-03 0.378E-02 0.175E-02 0.611E+01 0.194E+03 0.103E+03 -.164E+02 -.226E+03 -.119E+03 0.104E+02 0.321E+02 0.160E+02 0.466E-03 -.922E-03 -.196E-02 -.611E+01 0.194E+03 -.103E+03 0.164E+02 -.226E+03 0.119E+03 -.104E+02 0.321E+02 -.160E+02 -.466E-03 -.922E-03 0.196E-02 -.611E+01 -.194E+03 -.103E+03 0.164E+02 0.226E+03 0.119E+03 -.104E+02 -.321E+02 -.160E+02 -.466E-03 0.922E-03 0.196E-02 0.611E+01 -.194E+03 0.103E+03 -.164E+02 0.226E+03 -.119E+03 0.104E+02 -.321E+02 0.160E+02 0.466E-03 0.922E-03 -.196E-02 0.246E+02 -.153E+02 -.225E+03 -.371E+02 0.170E+02 0.263E+03 0.125E+02 -.167E+01 -.388E+02 -.286E-02 0.185E-02 0.822E-02 -.246E+02 -.153E+02 0.225E+03 0.371E+02 0.170E+02 -.263E+03 -.125E+02 -.167E+01 0.388E+02 0.286E-02 0.185E-02 -.822E-02 -.246E+02 0.153E+02 0.225E+03 0.371E+02 -.170E+02 -.263E+03 -.125E+02 0.167E+01 0.388E+02 0.286E-02 -.185E-02 -.822E-02 0.246E+02 0.153E+02 -.225E+03 -.371E+02 -.170E+02 0.263E+03 0.125E+02 0.167E+01 -.388E+02 -.286E-02 -.185E-02 0.822E-02 -.247E+03 -.470E+02 -.126E+02 0.287E+03 0.533E+02 0.166E+02 -.403E+02 -.634E+01 -.401E+01 -.237E-02 0.274E-03 -.240E-03 0.247E+03 -.470E+02 0.126E+02 -.287E+03 0.533E+02 -.166E+02 0.403E+02 -.634E+01 0.401E+01 0.237E-02 0.274E-03 0.240E-03 0.247E+03 0.470E+02 0.126E+02 -.287E+03 -.533E+02 -.166E+02 0.403E+02 0.634E+01 0.401E+01 0.237E-02 -.274E-03 0.240E-03 -.247E+03 0.470E+02 -.126E+02 0.287E+03 -.533E+02 0.166E+02 -.403E+02 0.634E+01 -.401E+01 -.237E-02 -.274E-03 -.240E-03 -.280E+03 0.168E+02 -.197E+01 0.327E+03 -.186E+02 0.310E+01 -.469E+02 0.178E+01 -.118E+01 0.729E-02 0.141E-02 -.147E-03 0.280E+03 0.168E+02 0.197E+01 -.327E+03 -.186E+02 -.310E+01 0.469E+02 0.178E+01 0.118E+01 -.729E-02 0.141E-02 0.147E-03 0.280E+03 -.168E+02 0.197E+01 -.327E+03 0.186E+02 -.310E+01 0.469E+02 -.178E+01 0.118E+01 -.729E-02 -.141E-02 0.147E-03 -.280E+03 -.168E+02 -.197E+01 0.327E+03 0.186E+02 0.310E+01 -.469E+02 -.178E+01 -.118E+01 0.729E-02 -.141E-02 -.147E-03 -.129E+02 -.324E-05 -.124E+03 -.116E+01 0.211E-05 0.918E+02 0.141E+02 0.000E+00 0.324E+02 -.129E-01 0.706E-07 0.760E-02 0.129E+02 0.324E-05 0.124E+03 0.116E+01 -.211E-05 -.918E+02 -.141E+02 0.000E+00 -.324E+02 0.129E-01 -.706E-07 -.760E-02 0.500E+00 0.314E-05 -.110E+03 -.502E+01 -.401E-06 0.776E+02 0.453E+01 0.000E+00 0.329E+02 0.153E-02 -.513E-08 0.982E-03 -.500E+00 -.314E-05 0.110E+03 0.502E+01 0.401E-06 -.776E+02 -.453E+01 0.000E+00 -.329E+02 -.153E-02 0.513E-08 -.982E-03 0.270E+02 0.533E+02 -.127E+01 -.319E+02 -.213E+02 -.885E+01 0.494E+01 -.320E+02 0.101E+02 0.199E-02 0.444E-02 0.481E-02 -.270E+02 0.533E+02 0.127E+01 0.319E+02 -.213E+02 0.885E+01 -.494E+01 -.320E+02 -.101E+02 -.199E-02 0.444E-02 -.481E-02 -.270E+02 -.533E+02 0.127E+01 0.319E+02 0.213E+02 0.885E+01 -.494E+01 0.320E+02 -.101E+02 -.199E-02 -.444E-02 -.481E-02 0.270E+02 -.533E+02 -.127E+01 -.319E+02 0.213E+02 -.885E+01 0.494E+01 0.320E+02 0.101E+02 0.199E-02 -.444E-02 0.481E-02 0.191E+02 -.107E+03 0.156E+03 -.539E+02 0.100E+03 -.175E+03 0.348E+02 0.666E+01 0.186E+02 -.224E-02 -.110E-02 0.123E-02 -.191E+02 -.107E+03 -.156E+03 0.539E+02 0.100E+03 0.175E+03 -.348E+02 0.666E+01 -.186E+02 0.224E-02 -.110E-02 -.123E-02 -.191E+02 0.107E+03 -.156E+03 0.539E+02 -.100E+03 0.175E+03 -.348E+02 -.666E+01 -.186E+02 0.224E-02 0.110E-02 -.123E-02 0.191E+02 0.107E+03 0.156E+03 -.539E+02 -.100E+03 -.175E+03 0.348E+02 -.666E+01 0.186E+02 -.224E-02 0.110E-02 0.123E-02 0.225E+02 0.102E+03 0.122E+03 -.592E+02 -.892E+02 -.125E+03 0.367E+02 -.124E+02 0.358E+01 0.624E-02 0.725E-02 -.612E-02 -.225E+02 0.102E+03 -.122E+03 0.592E+02 -.892E+02 0.125E+03 -.367E+02 -.124E+02 -.358E+01 -.624E-02 0.725E-02 0.612E-02 -.225E+02 -.102E+03 -.122E+03 0.592E+02 0.892E+02 0.125E+03 -.367E+02 0.124E+02 -.358E+01 -.624E-02 -.725E-02 0.612E-02 0.225E+02 -.102E+03 0.122E+03 -.592E+02 0.892E+02 -.125E+03 0.367E+02 0.124E+02 0.358E+01 0.624E-02 -.725E-02 -.612E-02 -.163E+02 0.343E+02 -.290E+02 0.377E+02 -.122E+02 0.422E+02 -.215E+02 -.221E+02 -.132E+02 -.430E-03 -.187E-02 0.250E-02 0.163E+02 0.343E+02 0.290E+02 -.377E+02 -.122E+02 -.422E+02 0.215E+02 -.221E+02 0.132E+02 0.430E-03 -.187E-02 -.250E-02 0.163E+02 -.343E+02 0.290E+02 -.377E+02 0.122E+02 -.422E+02 0.215E+02 0.221E+02 0.132E+02 0.430E-03 0.187E-02 -.250E-02 -.163E+02 -.343E+02 -.290E+02 0.377E+02 0.122E+02 0.422E+02 -.215E+02 0.221E+02 -.132E+02 -.430E-03 0.187E-02 0.250E-02 0.358E+02 0.289E-07 -.528E+02 -.645E+02 -.115E-05 0.298E+02 0.287E+02 0.000E+00 0.229E+02 0.328E-02 0.271E-07 -.831E-02 -.358E+02 -.289E-07 0.528E+02 0.645E+02 0.115E-05 -.298E+02 -.287E+02 0.000E+00 -.229E+02 -.328E-02 -.271E-07 0.831E-02 -.736E+02 -.154E-05 -.370E+02 0.815E+02 0.627E-07 0.385E+02 -.789E+01 0.000E+00 -.142E+01 0.421E-04 -.157E-07 0.595E-03 0.736E+02 0.154E-05 0.370E+02 -.815E+02 -.627E-07 -.385E+02 0.789E+01 0.000E+00 0.142E+01 -.421E-04 0.157E-07 -.595E-03 0.308E+02 -.285E-06 -.947E+02 -.347E+02 0.451E-06 0.102E+03 0.398E+01 -.424E-21 -.750E+01 0.277E-03 -.193E-07 -.455E-03 -.308E+02 0.285E-06 0.947E+02 0.347E+02 -.451E-06 -.102E+03 -.398E+01 0.424E-21 0.750E+01 -.277E-03 0.193E-07 0.455E-03 -.540E+02 0.874E-06 -.390E+02 0.609E+02 0.374E-07 0.419E+02 -.684E+01 0.000E+00 -.281E+01 0.247E-03 0.598E-08 0.281E-04 0.540E+02 -.874E-06 0.390E+02 -.609E+02 -.374E-07 -.419E+02 0.684E+01 0.000E+00 0.281E+01 -.247E-03 -.598E-08 -.281E-04 0.480E+02 -.149E-06 -.901E+02 -.532E+02 0.151E-06 0.969E+02 0.517E+01 0.000E+00 -.669E+01 0.419E-04 0.258E-08 0.141E-03 -.480E+02 0.149E-06 0.901E+02 0.532E+02 -.151E-06 -.969E+02 -.517E+01 0.000E+00 0.669E+01 -.419E-04 -.258E-08 -.141E-03 -.360E+02 0.276E+02 -.492E+02 0.404E+02 -.295E+02 0.545E+02 -.440E+01 0.193E+01 -.521E+01 -.377E-03 0.583E-03 -.606E-03 0.360E+02 0.276E+02 0.492E+02 -.404E+02 -.295E+02 -.545E+02 0.440E+01 0.193E+01 0.521E+01 0.377E-03 0.583E-03 0.606E-03 0.360E+02 -.276E+02 0.492E+02 -.404E+02 0.295E+02 -.545E+02 0.440E+01 -.193E+01 0.521E+01 0.377E-03 -.583E-03 0.606E-03 -.360E+02 -.276E+02 -.492E+02 0.404E+02 0.295E+02 0.545E+02 -.440E+01 -.193E+01 -.521E+01 -.377E-03 -.583E-03 -.606E-03 0.418E+02 0.653E+02 0.194E+02 -.460E+02 -.715E+02 -.212E+02 0.419E+01 0.613E+01 0.187E+01 0.351E-04 0.418E-03 0.208E-04 -.418E+02 0.653E+02 -.194E+02 0.460E+02 -.715E+02 0.212E+02 -.419E+01 0.613E+01 -.187E+01 -.351E-04 0.418E-03 -.208E-04 -.418E+02 -.653E+02 -.194E+02 0.460E+02 0.715E+02 0.212E+02 -.419E+01 -.613E+01 -.187E+01 -.351E-04 -.418E-03 -.208E-04 0.418E+02 -.653E+02 0.194E+02 -.460E+02 0.715E+02 -.212E+02 0.419E+01 -.613E+01 0.187E+01 0.351E-04 -.418E-03 0.208E-04 -.627E+02 -.188E+02 0.464E+02 0.697E+02 0.185E+02 -.500E+02 -.697E+01 0.321E+00 0.353E+01 -.392E-03 -.334E-04 0.110E-03 0.627E+02 -.188E+02 -.464E+02 -.697E+02 0.185E+02 0.500E+02 0.697E+01 0.321E+00 -.353E+01 0.392E-03 -.334E-04 -.110E-03 0.627E+02 0.188E+02 -.464E+02 -.697E+02 -.185E+02 0.500E+02 0.697E+01 -.321E+00 -.353E+01 0.392E-03 0.334E-04 -.110E-03 -.627E+02 0.188E+02 0.464E+02 0.697E+02 -.185E+02 -.500E+02 -.697E+01 -.321E+00 0.353E+01 -.392E-03 0.334E-04 0.110E-03 -.184E+02 -.454E+02 -.243E+02 0.196E+02 0.489E+02 0.312E+02 -.120E+01 -.353E+01 -.691E+01 -.437E-03 -.157E-03 -.174E-03 0.184E+02 -.454E+02 0.243E+02 -.196E+02 0.489E+02 -.312E+02 0.120E+01 -.353E+01 0.691E+01 0.437E-03 -.157E-03 0.174E-03 0.184E+02 0.454E+02 0.243E+02 -.196E+02 -.489E+02 -.312E+02 0.120E+01 0.353E+01 0.691E+01 0.437E-03 0.157E-03 0.174E-03 -.184E+02 0.454E+02 -.243E+02 0.196E+02 -.489E+02 0.312E+02 -.120E+01 0.353E+01 -.691E+01 -.437E-03 0.157E-03 -.174E-03 -.527E+02 0.275E+02 0.661E+02 0.583E+02 -.281E+02 -.723E+02 -.561E+01 0.525E+00 0.621E+01 0.172E-03 0.485E-03 -.309E-03 0.527E+02 0.275E+02 -.661E+02 -.583E+02 -.281E+02 0.723E+02 0.561E+01 0.525E+00 -.621E+01 -.172E-03 0.485E-03 0.309E-03 0.527E+02 -.275E+02 -.661E+02 -.583E+02 0.281E+02 0.723E+02 0.561E+01 -.525E+00 -.621E+01 -.172E-03 -.485E-03 0.309E-03 -.527E+02 -.275E+02 0.661E+02 0.583E+02 0.281E+02 -.723E+02 -.561E+01 -.525E+00 0.621E+01 0.172E-03 -.485E-03 -.309E-03 -.308E+02 0.491E+02 -.229E+02 0.335E+02 -.530E+02 0.292E+02 -.267E+01 0.389E+01 -.638E+01 0.212E-03 -.123E-03 -.454E-04 0.308E+02 0.491E+02 0.229E+02 -.335E+02 -.530E+02 -.292E+02 0.267E+01 0.389E+01 0.638E+01 -.212E-03 -.123E-03 0.453E-04 0.308E+02 -.491E+02 0.229E+02 -.335E+02 0.530E+02 -.292E+02 0.267E+01 -.389E+01 0.638E+01 -.212E-03 0.123E-03 0.454E-04 -.308E+02 -.491E+02 -.229E+02 0.335E+02 0.530E+02 0.292E+02 -.267E+01 -.389E+01 -.638E+01 0.212E-03 0.123E-03 -.453E-04 -.294E+01 0.802E+02 -.246E+01 0.368E+01 -.880E+02 0.180E+01 -.766E+00 0.769E+01 0.657E+00 0.117E-03 -.191E-03 0.115E-03 0.294E+01 0.802E+02 0.246E+01 -.368E+01 -.880E+02 -.180E+01 0.766E+00 0.769E+01 -.657E+00 -.117E-03 -.191E-03 -.115E-03 0.294E+01 -.802E+02 0.246E+01 -.368E+01 0.880E+02 -.180E+01 0.766E+00 -.769E+01 -.657E+00 -.117E-03 0.191E-03 -.115E-03 -.294E+01 -.802E+02 -.246E+01 0.368E+01 0.880E+02 0.180E+01 -.766E+00 -.769E+01 0.657E+00 0.117E-03 0.191E-03 0.115E-03 0.468E+02 -.106E+02 0.214E+02 -.536E+02 0.124E+02 -.253E+02 0.678E+01 -.179E+01 0.382E+01 -.469E-03 0.884E-04 -.806E-05 -.468E+02 -.106E+02 -.214E+02 0.536E+02 0.124E+02 0.253E+02 -.678E+01 -.179E+01 -.382E+01 0.469E-03 0.884E-04 0.806E-05 -.468E+02 0.106E+02 -.214E+02 0.536E+02 -.124E+02 0.253E+02 -.678E+01 0.179E+01 -.382E+01 0.469E-03 -.884E-04 0.806E-05 0.468E+02 0.106E+02 0.214E+02 -.536E+02 -.124E+02 -.253E+02 0.678E+01 0.179E+01 0.382E+01 -.469E-03 -.884E-04 -.806E-05 -.594E+02 -.317E-06 0.157E+02 0.665E+02 -.127E-05 -.182E+02 -.710E+01 0.424E-21 0.247E+01 -.945E-03 0.155E-07 -.248E-03 0.594E+02 0.317E-06 -.157E+02 -.665E+02 0.127E-05 0.182E+02 0.710E+01 -.424E-21 -.247E+01 0.945E-03 -.155E-07 0.248E-03 0.128E+02 0.238E-07 -.803E+02 -.132E+02 -.113E-06 0.885E+02 0.348E+00 0.000E+00 -.815E+01 -.185E-03 0.125E-07 -.322E-03 -.128E+02 -.238E-07 0.803E+02 0.132E+02 0.113E-06 -.885E+02 -.348E+00 0.000E+00 0.815E+01 0.185E-03 -.125E-07 0.322E-03 ----------------------------------------------------------------------------------------------- 0.105E-10 -.141E-09 -.342E-09 -.568E-13 0.347E-12 0.711E-13 -.213E-13 0.107E-13 -.888E-14 0.512E-11 0.226E-10 0.399E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44730 -0.00000 3.87172 -0.008624 -0.000000 -0.007805 5.54397 -0.00000 5.49279 0.008624 -0.000000 0.007805 2.93229 -0.00000 8.89595 -0.003638 -0.000000 0.000579 16.05898 -0.00000 0.46856 0.003638 -0.000000 -0.000579 23.03446 4.93494 7.79718 -0.012103 -0.001441 0.001157 15.88037 4.93494 1.33452 0.012103 -0.001441 -0.001157 5.91859 3.09384 1.45092 0.012103 0.001441 -0.001157 13.07268 3.09384 7.91359 -0.012103 0.001441 0.001157 9.49563 -0.00000 4.68226 -0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51474 4.01439 4.74046 -0.000000 -0.000000 0.000000 14.47652 4.01439 4.62405 -0.000000 -0.000000 0.000000 19.73178 4.01522 2.13770 -0.020905 0.010964 -0.002551 19.18305 4.01522 6.99399 0.020905 0.010964 0.002551 9.22127 4.01355 7.11040 0.020905 -0.010964 0.002551 9.77000 4.01355 2.25411 -0.020905 -0.010964 -0.002551 21.35573 5.27542 4.71566 -0.003954 -0.005282 -0.007574 17.55910 5.27542 4.41604 0.003954 -0.005282 0.007574 7.59732 2.75335 4.53245 0.003954 0.005282 0.007574 11.39395 2.75335 4.83206 -0.003954 0.005282 -0.007574 17.06082 2.75338 9.27592 -0.008483 -0.000807 -0.019679 21.85401 2.75338 -0.14423 0.008483 -0.000807 0.019679 11.89223 5.27540 -0.02782 0.008483 0.000807 0.019679 7.09904 5.27540 9.39233 -0.008483 0.000807 -0.019679 3.91579 -0.00000 2.55640 -0.008674 -0.000000 0.008430 15.07548 -0.00000 6.80811 0.008674 -0.000000 -0.008430 2.26745 -0.00000 5.79810 -0.013945 -0.000000 0.006042 16.72382 -0.00000 3.56641 0.013945 -0.000000 -0.006042 23.45042 6.23279 1.00635 0.009410 0.002220 0.002684 15.46441 6.23279 8.12535 -0.009410 0.002220 -0.002684 5.50263 1.79599 8.24175 -0.009410 -0.002220 -0.002684 13.48864 1.79599 1.12276 0.009410 -0.002220 0.002684 20.46000 3.86457 8.58013 0.002284 -0.014650 0.006859 18.45482 3.86457 0.55156 -0.002284 -0.014650 -0.006859 8.49304 4.16421 0.66797 -0.002284 0.014650 -0.006859 10.49823 4.16421 8.69654 0.002284 0.014650 0.006859 20.95080 4.16867 3.82029 -0.008426 0.012150 -0.013041 17.96402 4.16867 5.31141 0.008426 0.012150 0.013041 8.00224 3.86010 5.42782 0.008426 -0.012150 0.013041 10.98903 3.86010 3.93669 -0.008426 -0.012150 -0.013041 20.77442 5.08464 6.05865 -0.007266 0.002254 0.019774 18.14040 5.08464 3.07304 0.007266 0.002254 -0.019774 8.17862 2.94413 3.18945 0.007266 -0.002254 -0.019774 10.81264 2.94413 6.17506 -0.007266 -0.002254 0.019774 20.91024 6.59099 4.13163 0.009626 -0.013362 -0.015552 18.00458 6.59099 5.00007 -0.009626 -0.013362 0.015552 8.04281 1.43778 5.11647 -0.009626 0.013362 0.015552 10.94846 1.43778 4.24804 0.009626 0.013362 -0.015552 20.40243 1.45154 8.87872 0.011829 0.024510 -0.001175 18.51239 1.45154 0.25297 -0.011829 0.024510 0.001175 8.55061 6.57724 0.36938 -0.011829 -0.024510 0.001175 10.44066 6.57724 8.99513 0.011829 -0.024510 -0.001175 21.31847 2.95607 1.23374 -0.009893 0.006695 -0.000789 17.59635 2.95607 7.89795 0.009893 0.006695 0.000789 7.63457 5.07270 8.01436 0.009893 -0.006695 0.000789 11.35670 5.07270 1.35015 -0.009893 -0.006695 -0.000789 22.84301 5.34728 4.81850 0.006801 0.001254 -0.003851 16.07181 5.34728 4.31320 -0.006801 0.001254 0.003851 6.11004 2.68149 4.42961 -0.006801 -0.001254 0.003851 12.88123 2.68149 4.93490 0.006801 -0.001254 -0.003851 3.40066 2.69381 0.11021 -0.010212 0.004716 -0.017647 15.59061 2.69381 9.25430 0.010212 0.004716 0.017647 25.55239 5.33496 9.13789 0.010212 -0.004716 0.017647 13.36244 5.33496 -0.00620 -0.010212 -0.004716 -0.017647 0.75383 -0.00000 1.93151 -0.011271 -0.000000 0.019306 18.23743 -0.00000 7.43300 0.011271 -0.000000 -0.019306 10.01133 -0.00000 6.64594 0.005844 -0.000000 -0.005110 8.97994 -0.00000 2.71857 -0.005844 -0.000000 0.005110 3.65378 2.74377 6.13073 0.006667 0.025325 -0.022897 15.33749 2.74377 3.23378 -0.006667 0.025325 0.022897 25.29927 5.28501 3.11737 -0.006667 -0.025325 0.022897 13.61555 5.28501 6.01432 0.006667 -0.025325 -0.022897 20.45446 5.84211 1.48522 0.007506 -0.006471 0.002531 18.46037 5.84211 7.64648 -0.007506 -0.006471 -0.002531 8.49859 2.18666 7.76289 -0.007506 0.006471 -0.002531 10.49268 2.18666 1.60162 0.007506 0.006471 0.002531 19.84898 2.19253 6.23591 0.008330 -0.005638 -0.010152 19.06584 2.19253 2.89579 -0.008330 -0.005638 0.010152 9.10406 5.83624 3.01220 -0.008330 0.005638 0.010152 9.88721 5.83624 6.35231 0.008330 0.005638 -0.010152 3.61185 3.00057 3.19780 -0.011861 0.014554 -0.000683 15.37941 3.00057 6.16671 0.011861 0.014554 0.000683 25.34119 5.02820 6.05030 0.011861 -0.014554 0.000683 13.57363 5.02820 3.08139 -0.011861 -0.014554 -0.000683 12.29080 -0.00000 7.92877 0.015426 -0.000000 -0.005641 6.70046 -0.00000 1.43574 -0.015426 -0.000000 0.005641 1.71874 -0.00000 2.12133 0.004893 -0.000000 -0.021890 17.27252 -0.00000 7.24318 -0.004893 -0.000000 0.021890 0.30967 -0.00000 2.79520 -0.017863 -0.000000 0.019208 18.68160 -0.00000 6.56931 0.017863 -0.000000 -0.019208 10.92904 -0.00000 7.03930 0.017443 -0.000000 0.022199 8.06223 -0.00000 2.32521 -0.017443 -0.000000 -0.022199 9.42094 -0.00000 7.41741 -0.005518 -0.000000 0.000510 9.57032 -0.00000 1.94710 0.005518 -0.000000 -0.000510 4.27251 2.44813 6.86538 0.013923 -0.015228 0.022113 14.71876 2.44813 2.49913 -0.013923 -0.015228 -0.022113 24.68053 5.58064 2.38272 -0.013923 0.015228 -0.022113 14.23429 5.58064 6.74897 0.013923 0.015228 0.022113 3.12408 1.93818 5.89860 -0.002849 -0.016805 0.003680 15.86719 1.93818 3.46591 0.002849 -0.016805 -0.003680 25.82896 6.09059 3.34951 0.002849 0.016805 -0.003680 13.08586 6.09059 5.78219 -0.002849 0.016805 0.003680 21.34760 5.80434 1.06059 -0.007694 0.010888 0.011291 17.56723 5.80434 8.07110 0.007694 0.010888 -0.011291 7.60545 2.22443 8.18751 0.007694 -0.010888 -0.011291 11.38582 2.22443 1.17700 -0.007694 -0.010888 0.011291 20.62874 6.28317 2.35280 0.002607 -0.002004 -0.018453 18.28608 6.28317 6.77890 -0.002607 -0.002004 0.018453 8.32430 1.74560 6.89531 -0.002607 0.002004 0.018453 10.66696 1.74560 2.46920 0.002607 0.002004 -0.018453 20.51885 2.12782 5.53041 -0.005357 0.008397 0.013490 18.39598 2.12782 3.60129 0.005357 0.008397 -0.013490 8.43420 5.90095 3.71770 0.005357 -0.008397 -0.013490 10.55707 5.90095 5.64681 -0.005357 -0.008397 0.013490 20.20478 1.70649 7.01893 0.005535 -0.006138 -0.024724 18.71004 1.70649 2.11277 -0.005535 -0.006138 0.024724 8.74827 6.32229 2.22917 -0.005535 0.006138 0.024724 10.24300 6.32229 7.13534 0.005535 0.006138 -0.024724 3.70098 2.01975 3.10821 0.004212 -0.023667 0.009146 15.29029 2.01975 6.25630 -0.004212 -0.023667 -0.009146 25.25207 6.00902 6.13990 -0.004212 0.023667 -0.009146 13.66276 6.00902 2.99180 0.004212 0.023667 0.009146 22.69535 3.20918 2.49070 0.005599 0.008173 0.004444 16.21947 3.20918 6.64100 -0.005599 0.008173 -0.004444 6.25769 4.81960 6.75740 -0.005599 -0.008173 -0.004444 12.73358 4.81960 2.60711 0.005599 -0.008173 0.004444 13.23676 -0.00000 7.63011 0.013732 -0.000000 -0.035816 5.75451 -0.00000 1.73440 -0.013732 -0.000000 0.035816 12.27612 -0.00000 8.90911 -0.039850 -0.000000 0.019607 6.71515 -0.00000 0.45540 0.039850 -0.000000 -0.019607 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8463900133 eV energy without entropy= -689.8463900133 energy(sigma->0) = -689.84639001 d Force = 0.1327212E-02[ 0.884E-03, 0.177E-02] d Energy = 0.1402348E-02-0.751E-04 d Force = 0.3631336E+00[ 0.365E+00, 0.362E+00] d Ewald = 0.5820839E+00-0.219E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9709733E-02 (-0.4404554E+00) number of electron 560.0000007 magnetization augmentation part 35.0800981 magnetization free energy = -0.677546606790E+03 energy without entropy= -0.677546606789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.9092938E-02 (-0.1002856E-01) number of electron 560.0000007 magnetization augmentation part 35.0837457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8223 0.8223 free energy = -0.677555699727E+03 energy without entropy= -0.677555699727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3751983E-03 (-0.1679084E-03) number of electron 560.0000007 magnetization augmentation part 35.0829955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4479 0.9918 1.9040 free energy = -0.677555324529E+03 energy without entropy= -0.677555324529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1167998E-03 (-0.1804935E-03) number of electron 560.0000007 magnetization augmentation part 35.0822805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 2.2117 0.9249 0.8573 free energy = -0.677555207729E+03 energy without entropy= -0.677555207729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2424880E-05 (-0.2919695E-04) number of electron 560.0000007 magnetization augmentation part 35.0826294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 2.5108 1.0310 1.0310 0.7998 free energy = -0.677555205304E+03 energy without entropy= -0.677555205304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1243388E-06 (-0.8354614E-05) number of electron 560.0000007 magnetization augmentation part 35.0826294 magnetization free energy = -0.677555205180E+03 energy without entropy= -0.677555205180E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5437 2 -35.5437 3 -35.1682 4 -35.1682 5 -35.0960 6 -35.0960 7 -35.0960 8 -35.0960 9 -39.1742 10 -39.2066 11 -39.1073 12 -39.1073 13 -39.0850 14 -39.0850 15 -39.0850 16 -39.0850 17 -95.1573 18 -95.1573 19 -95.1573 20 -95.1573 21 -94.8916 22 -94.8916 23 -94.8916 24 -94.8916 25 -93.8999 26 -93.8999 27 -93.3621 28 -93.3621 29 -93.2582 30 -93.2582 31 -93.2582 32 -93.2582 33 -74.4487 34 -74.4487 35 -74.4487 36 -74.4487 37 -74.6495 38 -74.6495 39 -74.6495 40 -74.6495 41 -74.6524 42 -74.6524 43 -74.6524 44 -74.6524 45 -74.8317 46 -74.8317 47 -74.8317 48 -74.8317 49 -74.6183 50 -74.6183 51 -74.6183 52 -74.6183 53 -74.5576 54 -74.5576 55 -74.5576 56 -74.5576 57 -74.7304 58 -74.7304 59 -74.7304 60 -74.7304 61 -74.2160 62 -74.2161 63 -74.2160 64 -74.2161 65 -75.2424 66 -75.2424 67 -74.9395 68 -74.9395 69 -75.1440 70 -75.1440 71 -75.1440 72 -75.1440 73 -74.8881 74 -74.8881 75 -74.8881 76 -74.8881 77 -75.3500 78 -75.3500 79 -75.3500 80 -75.3500 81 -75.1745 82 -75.1745 83 -75.1745 84 -75.1745 85 -75.0970 86 -75.0970 87 -38.7620 88 -38.7620 89 -39.1529 90 -39.1529 91 -38.0930 92 -38.0930 93 -39.0145 94 -39.0145 95 -38.3126 96 -38.3126 97 -38.3126 98 -38.3126 99 -38.6193 100 -38.6193 101 -38.6193 102 -38.6193 103 -38.2735 104 -38.2736 105 -38.2735 106 -38.2736 107 -38.5178 108 -38.5178 109 -38.5178 110 -38.5178 111 -39.1030 112 -39.1031 113 -39.1030 114 -39.1031 115 -38.7852 116 -38.7852 117 -38.7852 118 -38.7852 119 -38.6668 120 -38.6668 121 -38.6668 122 -38.6668 123 -38.5227 124 -38.5227 125 -38.5227 126 -38.5227 127 -38.6090 128 -38.6090 129 -38.7865 130 -38.7865 E-fermi : -0.2870 XC(G=0): -8.5127 alpha+bet : -7.6833 Fermi energy: -0.2870218628 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2595 2.00000 2 -28.2595 2.00000 3 -27.9019 2.00000 4 -27.9018 2.00000 5 -27.8244 2.00000 6 -27.8244 2.00000 7 -27.8183 2.00000 8 -27.8182 2.00000 9 -23.5813 2.00000 10 -23.5728 2.00000 11 -23.5167 2.00000 12 -23.5138 2.00000 13 -23.2717 2.00000 14 -23.2661 2.00000 15 -23.2116 2.00000 16 -23.2071 2.00000 17 -20.1138 2.00000 18 -20.0914 2.00000 19 -20.0467 2.00000 20 -20.0272 2.00000 21 -19.9720 2.00000 22 -19.9499 2.00000 23 -19.9420 2.00000 24 -19.9397 2.00000 25 -19.8797 2.00000 26 -19.8614 2.00000 27 -19.8447 2.00000 28 -19.8442 2.00000 29 -19.7653 2.00000 30 -19.7624 2.00000 31 -19.7142 2.00000 32 -19.7109 2.00000 33 -19.7095 2.00000 34 -19.6979 2.00000 35 -19.6886 2.00000 36 -19.6659 2.00000 37 -19.4469 2.00000 38 -19.4257 2.00000 39 -19.4007 2.00000 40 -19.3972 2.00000 41 -19.3446 2.00000 42 -19.3406 2.00000 43 -19.3281 2.00000 44 -19.3277 2.00000 45 -19.3067 2.00000 46 -19.3008 2.00000 47 -19.2506 2.00000 48 -19.2349 2.00000 49 -19.2144 2.00000 50 -19.1723 2.00000 51 -19.1230 2.00000 52 -19.1140 2.00000 53 -19.1104 2.00000 54 -19.0901 2.00000 55 -19.0473 2.00000 56 -19.0457 2.00000 57 -19.0359 2.00000 58 -19.0212 2.00000 59 -18.9830 2.00000 60 -18.9576 2.00000 61 -18.9242 2.00000 62 -18.8961 2.00000 63 -13.5503 2.00000 64 -13.5490 2.00000 65 -13.0031 2.00000 66 -12.9975 2.00000 67 -12.9422 2.00000 68 -12.9397 2.00000 69 -12.8695 2.00000 70 -12.8664 2.00000 71 -11.7604 2.00000 72 -11.7586 2.00000 73 -11.7574 2.00000 74 -11.7573 2.00000 75 -11.7338 2.00000 76 -11.7337 2.00000 77 -11.4369 2.00000 78 -11.4315 2.00000 79 -11.4094 2.00000 80 -11.4078 2.00000 81 -11.4014 2.00000 82 -11.4006 2.00000 83 -11.3891 2.00000 84 -11.3875 2.00000 85 -11.3648 2.00000 86 -11.3632 2.00000 87 -11.3375 2.00000 88 -11.3333 2.00000 89 -11.3111 2.00000 90 -11.3081 2.00000 91 -11.3077 2.00000 92 -11.3059 2.00000 93 -11.2963 2.00000 94 -11.2939 2.00000 95 -9.6215 2.00000 96 -9.4561 2.00000 97 -9.4161 2.00000 98 -9.2785 2.00000 99 -9.2521 2.00000 100 -9.0446 2.00000 101 -9.0346 2.00000 102 -8.8850 2.00000 103 -8.1643 2.00000 104 -8.0408 2.00000 105 -7.9530 2.00000 106 -7.9042 2.00000 107 -7.8930 2.00000 108 -7.8709 2.00000 109 -7.8049 2.00000 110 -7.7996 2.00000 111 -7.7726 2.00000 112 -7.6944 2.00000 113 -7.6874 2.00000 114 -7.6667 2.00000 115 -7.6436 2.00000 116 -7.6119 2.00000 117 -7.5902 2.00000 118 -7.5586 2.00000 119 -7.5188 2.00000 120 -7.5122 2.00000 121 -7.4414 2.00000 122 -7.3579 2.00000 123 -7.3495 2.00000 124 -7.2452 2.00000 125 -7.1633 2.00000 126 -7.1593 2.00000 127 -7.1290 2.00000 128 -7.0501 2.00000 129 -6.9443 2.00000 130 -6.9034 2.00000 131 -6.8110 2.00000 132 -6.8040 2.00000 133 -6.7672 2.00000 134 -6.7501 2.00000 135 -6.7065 2.00000 136 -6.6660 2.00000 137 -6.5557 2.00000 138 -6.5450 2.00000 139 -6.5440 2.00000 140 -6.4282 2.00000 141 -6.4071 2.00000 142 -6.4021 2.00000 143 -6.2786 2.00000 144 -6.2708 2.00000 145 -6.1196 2.00000 146 -6.1162 2.00000 147 -5.9314 2.00000 148 -5.8910 2.00000 149 -5.5380 2.00000 150 -5.5017 2.00000 151 -5.3682 2.00000 152 -5.3514 2.00000 153 -5.1396 2.00000 154 -5.0888 2.00000 155 -5.0738 2.00000 156 -5.0133 2.00000 157 -5.0122 2.00000 158 -4.8501 2.00000 159 -4.7479 2.00000 160 -4.7320 2.00000 161 -4.7257 2.00000 162 -4.6154 2.00000 163 -4.6151 2.00000 164 -4.5674 2.00000 165 -4.5121 2.00000 166 -4.4879 2.00000 167 -4.3293 2.00000 168 -4.3145 2.00000 169 -3.9766 2.00000 170 -3.8860 2.00000 171 -3.8512 2.00000 172 -3.8161 2.00000 173 -3.7841 2.00000 174 -3.7584 2.00000 175 -3.6837 2.00000 176 -3.6593 2.00000 177 -3.6438 2.00000 178 -3.6060 2.00000 179 -3.5706 2.00000 180 -3.5188 2.00000 181 -3.4329 2.00000 182 -3.4235 2.00000 183 -3.4177 2.00000 184 -3.4026 2.00000 185 -3.3680 2.00000 186 -3.3479 2.00000 187 -3.3238 2.00000 188 -3.2929 2.00000 189 -3.2873 2.00000 190 -3.2621 2.00000 191 -3.2066 2.00000 192 -3.1625 2.00000 193 -3.1453 2.00000 194 -3.1194 2.00000 195 -3.0870 2.00000 196 -3.0132 2.00000 197 -3.0033 2.00000 198 -2.9919 2.00000 199 -2.9744 2.00000 200 -2.9189 2.00000 201 -2.9038 2.00000 202 -2.8300 2.00000 203 -2.7761 2.00000 204 -2.7631 2.00000 205 -2.7573 2.00000 206 -2.7181 2.00000 207 -2.7048 2.00000 208 -2.6923 2.00000 209 -2.5795 2.00000 210 -2.5617 2.00000 211 -2.4783 2.00000 212 -2.4447 2.00000 213 -2.4408 2.00000 214 -2.4307 2.00000 215 -2.3582 2.00000 216 -2.3576 2.00000 217 -2.3438 2.00000 218 -2.2818 2.00000 219 -2.2609 2.00000 220 -2.1911 2.00000 221 -2.1197 2.00000 222 -2.1092 2.00000 223 -2.1040 2.00000 224 -1.9818 2.00000 225 -1.9801 2.00000 226 -1.9650 2.00000 227 -1.9448 2.00000 228 -1.9331 2.00000 229 -1.7174 2.00000 230 -1.7169 2.00000 231 -1.7143 2.00000 232 -1.6927 2.00000 233 -1.6603 2.00000 234 -1.6575 2.00000 235 -1.5973 2.00000 236 -1.5608 2.00000 237 -1.4664 2.00000 238 -1.4616 2.00000 239 -1.4486 2.00000 240 -1.3758 2.00000 241 -1.3449 2.00000 242 -1.3413 2.00000 243 -1.3319 2.00000 244 -1.3263 2.00000 245 -1.3017 2.00000 246 -1.2553 2.00000 247 -1.2513 2.00000 248 -1.2289 2.00000 249 -1.2260 2.00000 250 -1.2046 2.00000 251 -1.1675 2.00000 252 -1.1379 2.00000 253 -1.1375 2.00000 254 -1.1087 2.00000 255 -1.1085 2.00000 256 -1.0916 2.00000 257 -1.0742 2.00000 258 -1.0654 2.00000 259 -1.0499 2.00000 260 -1.0419 2.00000 261 -1.0240 2.00000 262 -1.0180 2.00000 263 -1.0103 2.00000 264 -1.0077 2.00000 265 -1.0011 2.00000 266 -0.9857 2.00000 267 -0.9336 2.00000 268 -0.9283 2.00000 269 -0.9031 2.00000 270 -0.8905 2.00000 271 -0.8466 2.00000 272 -0.8428 2.00000 273 -0.8407 2.00000 274 -0.8123 2.00000 275 -0.7388 2.00000 276 -0.7376 2.00000 277 -0.7343 2.00000 278 -0.7313 2.00000 279 -0.5279 2.00000 280 -0.5181 2.00000 281 4.4167 0.00000 282 5.5482 0.00000 283 5.7317 0.00000 284 6.0310 0.00000 285 6.1536 0.00000 286 6.3136 0.00000 287 6.3741 0.00000 288 6.4373 0.00000 289 6.5810 0.00000 290 6.6747 0.00000 291 6.7813 0.00000 292 6.8725 0.00000 293 6.9435 0.00000 294 6.9645 0.00000 295 7.1101 0.00000 296 7.1203 0.00000 297 7.1545 0.00000 298 7.2101 0.00000 299 7.3471 0.00000 300 7.4319 0.00000 301 7.4364 0.00000 302 7.4513 0.00000 303 7.5277 0.00000 304 7.5288 0.00000 305 7.5502 0.00000 306 7.5791 0.00000 307 7.5828 0.00000 308 7.6827 0.00000 309 7.7264 0.00000 310 7.7367 0.00000 311 7.7774 0.00000 312 7.7911 0.00000 313 7.8109 0.00000 314 7.8965 0.00000 315 7.8985 0.00000 316 7.9151 0.00000 317 7.9525 0.00000 318 7.9555 0.00000 319 7.9766 0.00000 320 8.0176 0.00000 321 8.0375 0.00000 322 8.0642 0.00000 323 8.0979 0.00000 324 8.1720 0.00000 325 8.2196 0.00000 326 8.2255 0.00000 327 8.2322 0.00000 328 8.2636 0.00000 329 8.3255 0.00000 330 8.3619 0.00000 331 8.4098 0.00000 332 8.4419 0.00000 333 8.4571 0.00000 334 8.4610 0.00000 335 8.4866 0.00000 336 8.5286 0.00000 337 8.5421 0.00000 338 8.5597 0.00000 339 8.6659 0.00000 340 8.6794 0.00000 341 8.6813 0.00000 342 8.7069 0.00000 343 8.7287 0.00000 344 8.7418 0.00000 345 8.7443 0.00000 346 8.8149 0.00000 347 8.8463 0.00000 348 8.8867 0.00000 349 8.9024 0.00000 350 8.9734 0.00000 351 8.9951 0.00000 352 9.0063 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2595 2.00000 2 -28.2595 2.00000 3 -27.9018 2.00000 4 -27.9018 2.00000 5 -27.8244 2.00000 6 -27.8244 2.00000 7 -27.8183 2.00000 8 -27.8183 2.00000 9 -23.5806 2.00000 10 -23.5735 2.00000 11 -23.5174 2.00000 12 -23.5130 2.00000 13 -23.2721 2.00000 14 -23.2657 2.00000 15 -23.2112 2.00000 16 -23.2076 2.00000 17 -20.1137 2.00000 18 -20.0909 2.00000 19 -20.0469 2.00000 20 -20.0286 2.00000 21 -19.9695 2.00000 22 -19.9485 2.00000 23 -19.9431 2.00000 24 -19.9408 2.00000 25 -19.8804 2.00000 26 -19.8616 2.00000 27 -19.8451 2.00000 28 -19.8441 2.00000 29 -19.7640 2.00000 30 -19.7636 2.00000 31 -19.7196 2.00000 32 -19.7100 2.00000 33 -19.7021 2.00000 34 -19.6984 2.00000 35 -19.6910 2.00000 36 -19.6656 2.00000 37 -19.4453 2.00000 38 -19.4259 2.00000 39 -19.4013 2.00000 40 -19.3985 2.00000 41 -19.3470 2.00000 42 -19.3397 2.00000 43 -19.3275 2.00000 44 -19.3275 2.00000 45 -19.3073 2.00000 46 -19.2980 2.00000 47 -19.2572 2.00000 48 -19.2316 2.00000 49 -19.2073 2.00000 50 -19.1777 2.00000 51 -19.1220 2.00000 52 -19.1140 2.00000 53 -19.1101 2.00000 54 -19.0909 2.00000 55 -19.0473 2.00000 56 -19.0458 2.00000 57 -19.0365 2.00000 58 -19.0205 2.00000 59 -18.9830 2.00000 60 -18.9575 2.00000 61 -18.9242 2.00000 62 -18.8963 2.00000 63 -13.5497 2.00000 64 -13.5497 2.00000 65 -13.0006 2.00000 66 -13.0001 2.00000 67 -12.9411 2.00000 68 -12.9408 2.00000 69 -12.8680 2.00000 70 -12.8676 2.00000 71 -11.7598 2.00000 72 -11.7593 2.00000 73 -11.7575 2.00000 74 -11.7572 2.00000 75 -11.7338 2.00000 76 -11.7337 2.00000 77 -11.4348 2.00000 78 -11.4346 2.00000 79 -11.4095 2.00000 80 -11.4094 2.00000 81 -11.3984 2.00000 82 -11.3981 2.00000 83 -11.3905 2.00000 84 -11.3899 2.00000 85 -11.3638 2.00000 86 -11.3638 2.00000 87 -11.3353 2.00000 88 -11.3353 2.00000 89 -11.3098 2.00000 90 -11.3094 2.00000 91 -11.3073 2.00000 92 -11.3071 2.00000 93 -11.2949 2.00000 94 -11.2949 2.00000 95 -9.6089 2.00000 96 -9.4897 2.00000 97 -9.3999 2.00000 98 -9.2900 2.00000 99 -9.2124 2.00000 100 -9.0973 2.00000 101 -9.0002 2.00000 102 -8.8920 2.00000 103 -8.1556 2.00000 104 -8.0422 2.00000 105 -7.9883 2.00000 106 -7.8933 2.00000 107 -7.8784 2.00000 108 -7.8655 2.00000 109 -7.8063 2.00000 110 -7.8036 2.00000 111 -7.7450 2.00000 112 -7.7447 2.00000 113 -7.6486 2.00000 114 -7.6466 2.00000 115 -7.6406 2.00000 116 -7.6330 2.00000 117 -7.5786 2.00000 118 -7.5739 2.00000 119 -7.5194 2.00000 120 -7.5125 2.00000 121 -7.4302 2.00000 122 -7.3742 2.00000 123 -7.3106 2.00000 124 -7.2580 2.00000 125 -7.1846 2.00000 126 -7.1547 2.00000 127 -7.1335 2.00000 128 -7.1270 2.00000 129 -6.8907 2.00000 130 -6.8739 2.00000 131 -6.8390 2.00000 132 -6.8045 2.00000 133 -6.7602 2.00000 134 -6.7126 2.00000 135 -6.7062 2.00000 136 -6.6636 2.00000 137 -6.5986 2.00000 138 -6.5598 2.00000 139 -6.5236 2.00000 140 -6.4212 2.00000 141 -6.4123 2.00000 142 -6.4049 2.00000 143 -6.2746 2.00000 144 -6.2726 2.00000 145 -6.1259 2.00000 146 -6.1078 2.00000 147 -5.9234 2.00000 148 -5.8995 2.00000 149 -5.5263 2.00000 150 -5.5091 2.00000 151 -5.3881 2.00000 152 -5.3480 2.00000 153 -5.1172 2.00000 154 -5.1016 2.00000 155 -5.0773 2.00000 156 -5.0243 2.00000 157 -4.9372 2.00000 158 -4.9080 2.00000 159 -4.7532 2.00000 160 -4.7465 2.00000 161 -4.6600 2.00000 162 -4.6380 2.00000 163 -4.6044 2.00000 164 -4.5844 2.00000 165 -4.5134 2.00000 166 -4.5037 2.00000 167 -4.3368 2.00000 168 -4.3111 2.00000 169 -3.9859 2.00000 170 -3.8993 2.00000 171 -3.8313 2.00000 172 -3.8140 2.00000 173 -3.7816 2.00000 174 -3.7515 2.00000 175 -3.7019 2.00000 176 -3.6946 2.00000 177 -3.6084 2.00000 178 -3.6019 2.00000 179 -3.5752 2.00000 180 -3.5408 2.00000 181 -3.4297 2.00000 182 -3.4249 2.00000 183 -3.4019 2.00000 184 -3.3913 2.00000 185 -3.3484 2.00000 186 -3.3449 2.00000 187 -3.3261 2.00000 188 -3.3178 2.00000 189 -3.2770 2.00000 190 -3.2615 2.00000 191 -3.2172 2.00000 192 -3.1419 2.00000 193 -3.1370 2.00000 194 -3.1083 2.00000 195 -3.0828 2.00000 196 -3.0525 2.00000 197 -3.0449 2.00000 198 -2.9970 2.00000 199 -2.9535 2.00000 200 -2.8962 2.00000 201 -2.8682 2.00000 202 -2.8568 2.00000 203 -2.7635 2.00000 204 -2.7626 2.00000 205 -2.7381 2.00000 206 -2.7230 2.00000 207 -2.7118 2.00000 208 -2.6956 2.00000 209 -2.5883 2.00000 210 -2.5556 2.00000 211 -2.4693 2.00000 212 -2.4663 2.00000 213 -2.4148 2.00000 214 -2.4095 2.00000 215 -2.3706 2.00000 216 -2.3532 2.00000 217 -2.3479 2.00000 218 -2.3221 2.00000 219 -2.2692 2.00000 220 -2.1645 2.00000 221 -2.1278 2.00000 222 -2.1058 2.00000 223 -2.0954 2.00000 224 -1.9895 2.00000 225 -1.9848 2.00000 226 -1.9578 2.00000 227 -1.9550 2.00000 228 -1.9386 2.00000 229 -1.7171 2.00000 230 -1.7144 2.00000 231 -1.6993 2.00000 232 -1.6847 2.00000 233 -1.6761 2.00000 234 -1.6316 2.00000 235 -1.5848 2.00000 236 -1.5815 2.00000 237 -1.4823 2.00000 238 -1.4772 2.00000 239 -1.4326 2.00000 240 -1.3696 2.00000 241 -1.3664 2.00000 242 -1.3428 2.00000 243 -1.3153 2.00000 244 -1.3128 2.00000 245 -1.2946 2.00000 246 -1.2656 2.00000 247 -1.2604 2.00000 248 -1.2478 2.00000 249 -1.2177 2.00000 250 -1.1848 2.00000 251 -1.1762 2.00000 252 -1.1464 2.00000 253 -1.1385 2.00000 254 -1.1354 2.00000 255 -1.1018 2.00000 256 -1.1015 2.00000 257 -1.0854 2.00000 258 -1.0530 2.00000 259 -1.0399 2.00000 260 -1.0310 2.00000 261 -1.0267 2.00000 262 -1.0115 2.00000 263 -1.0021 2.00000 264 -0.9972 2.00000 265 -0.9766 2.00000 266 -0.9607 2.00000 267 -0.9521 2.00000 268 -0.9371 2.00000 269 -0.9138 2.00000 270 -0.8980 2.00000 271 -0.8789 2.00000 272 -0.8469 2.00000 273 -0.8429 2.00000 274 -0.8072 2.00000 275 -0.7540 2.00000 276 -0.7456 2.00000 277 -0.7327 2.00000 278 -0.6859 2.00000 279 -0.5366 2.00000 280 -0.5260 2.00000 281 4.7649 0.00000 282 4.9292 0.00000 283 5.8431 0.00000 284 5.9117 0.00000 285 6.1818 0.00000 286 6.3684 0.00000 287 6.3942 0.00000 288 6.4887 0.00000 289 6.6402 0.00000 290 6.7489 0.00000 291 6.8779 0.00000 292 6.9661 0.00000 293 7.0147 0.00000 294 7.0342 0.00000 295 7.0391 0.00000 296 7.1764 0.00000 297 7.1824 0.00000 298 7.2928 0.00000 299 7.3021 0.00000 300 7.3110 0.00000 301 7.3793 0.00000 302 7.4009 0.00000 303 7.4974 0.00000 304 7.5472 0.00000 305 7.5581 0.00000 306 7.6027 0.00000 307 7.6404 0.00000 308 7.6444 0.00000 309 7.6671 0.00000 310 7.7172 0.00000 311 7.7375 0.00000 312 7.7644 0.00000 313 7.7874 0.00000 314 7.8110 0.00000 315 7.8490 0.00000 316 7.9017 0.00000 317 7.9188 0.00000 318 7.9809 0.00000 319 7.9853 0.00000 320 8.0117 0.00000 321 8.0541 0.00000 322 8.1083 0.00000 323 8.1105 0.00000 324 8.1578 0.00000 325 8.2173 0.00000 326 8.2252 0.00000 327 8.2479 0.00000 328 8.2752 0.00000 329 8.3230 0.00000 330 8.3343 0.00000 331 8.3374 0.00000 332 8.3925 0.00000 333 8.4331 0.00000 334 8.4668 0.00000 335 8.5095 0.00000 336 8.5496 0.00000 337 8.5536 0.00000 338 8.6032 0.00000 339 8.6299 0.00000 340 8.6858 0.00000 341 8.7044 0.00000 342 8.7123 0.00000 343 8.7297 0.00000 344 8.7518 0.00000 345 8.7699 0.00000 346 8.8074 0.00000 347 8.8774 0.00000 348 8.9086 0.00000 349 8.9134 0.00000 350 8.9464 0.00000 351 8.9723 0.00000 352 9.0052 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2595 2.00000 2 -28.2595 2.00000 3 -27.9019 2.00000 4 -27.9018 2.00000 5 -27.8244 2.00000 6 -27.8244 2.00000 7 -27.8183 2.00000 8 -27.8182 2.00000 9 -23.5799 2.00000 10 -23.5743 2.00000 11 -23.5182 2.00000 12 -23.5123 2.00000 13 -23.2725 2.00000 14 -23.2652 2.00000 15 -23.2107 2.00000 16 -23.2080 2.00000 17 -20.1140 2.00000 18 -20.0911 2.00000 19 -20.0465 2.00000 20 -20.0274 2.00000 21 -19.9673 2.00000 22 -19.9496 2.00000 23 -19.9437 2.00000 24 -19.9425 2.00000 25 -19.8813 2.00000 26 -19.8604 2.00000 27 -19.8471 2.00000 28 -19.8426 2.00000 29 -19.7651 2.00000 30 -19.7622 2.00000 31 -19.7223 2.00000 32 -19.7066 2.00000 33 -19.7000 2.00000 34 -19.6991 2.00000 35 -19.6933 2.00000 36 -19.6651 2.00000 37 -19.4439 2.00000 38 -19.4262 2.00000 39 -19.4014 2.00000 40 -19.3998 2.00000 41 -19.3502 2.00000 42 -19.3401 2.00000 43 -19.3266 2.00000 44 -19.3249 2.00000 45 -19.3080 2.00000 46 -19.2960 2.00000 47 -19.2633 2.00000 48 -19.2247 2.00000 49 -19.2031 2.00000 50 -19.1837 2.00000 51 -19.1230 2.00000 52 -19.1144 2.00000 53 -19.1092 2.00000 54 -19.0904 2.00000 55 -19.0472 2.00000 56 -19.0460 2.00000 57 -19.0371 2.00000 58 -19.0196 2.00000 59 -18.9831 2.00000 60 -18.9573 2.00000 61 -18.9242 2.00000 62 -18.8965 2.00000 63 -13.5503 2.00000 64 -13.5491 2.00000 65 -13.0028 2.00000 66 -12.9979 2.00000 67 -12.9418 2.00000 68 -12.9399 2.00000 69 -12.8697 2.00000 70 -12.8659 2.00000 71 -11.7597 2.00000 72 -11.7593 2.00000 73 -11.7578 2.00000 74 -11.7571 2.00000 75 -11.7339 2.00000 76 -11.7336 2.00000 77 -11.4367 2.00000 78 -11.4318 2.00000 79 -11.4098 2.00000 80 -11.4074 2.00000 81 -11.4020 2.00000 82 -11.4000 2.00000 83 -11.3887 2.00000 84 -11.3884 2.00000 85 -11.3645 2.00000 86 -11.3640 2.00000 87 -11.3377 2.00000 88 -11.3331 2.00000 89 -11.3114 2.00000 90 -11.3084 2.00000 91 -11.3075 2.00000 92 -11.3055 2.00000 93 -11.2963 2.00000 94 -11.2939 2.00000 95 -9.6215 2.00000 96 -9.4501 2.00000 97 -9.4071 2.00000 98 -9.2670 2.00000 99 -9.2544 2.00000 100 -9.0784 2.00000 101 -9.0658 2.00000 102 -8.8408 2.00000 103 -8.1573 2.00000 104 -8.0480 2.00000 105 -7.9687 2.00000 106 -7.9156 2.00000 107 -7.8858 2.00000 108 -7.8640 2.00000 109 -7.8176 2.00000 110 -7.8047 2.00000 111 -7.7673 2.00000 112 -7.6702 2.00000 113 -7.6627 2.00000 114 -7.6567 2.00000 115 -7.6516 2.00000 116 -7.6147 2.00000 117 -7.5846 2.00000 118 -7.5678 2.00000 119 -7.5173 2.00000 120 -7.4945 2.00000 121 -7.4268 2.00000 122 -7.3998 2.00000 123 -7.3543 2.00000 124 -7.2631 2.00000 125 -7.1558 2.00000 126 -7.1496 2.00000 127 -7.1354 2.00000 128 -7.0648 2.00000 129 -6.9816 2.00000 130 -6.9124 2.00000 131 -6.7748 2.00000 132 -6.7730 2.00000 133 -6.7680 2.00000 134 -6.7184 2.00000 135 -6.6848 2.00000 136 -6.6816 2.00000 137 -6.6093 2.00000 138 -6.5682 2.00000 139 -6.5264 2.00000 140 -6.4143 2.00000 141 -6.4128 2.00000 142 -6.3970 2.00000 143 -6.2832 2.00000 144 -6.2668 2.00000 145 -6.1354 2.00000 146 -6.0962 2.00000 147 -5.9155 2.00000 148 -5.9081 2.00000 149 -5.5577 2.00000 150 -5.4581 2.00000 151 -5.4098 2.00000 152 -5.3446 2.00000 153 -5.1359 2.00000 154 -5.1107 2.00000 155 -5.0351 2.00000 156 -5.0304 2.00000 157 -4.9646 2.00000 158 -4.8610 2.00000 159 -4.7945 2.00000 160 -4.7402 2.00000 161 -4.6739 2.00000 162 -4.6273 2.00000 163 -4.6116 2.00000 164 -4.5531 2.00000 165 -4.5241 2.00000 166 -4.5114 2.00000 167 -4.3412 2.00000 168 -4.3087 2.00000 169 -4.0007 2.00000 170 -3.8789 2.00000 171 -3.8520 2.00000 172 -3.8130 2.00000 173 -3.7772 2.00000 174 -3.7685 2.00000 175 -3.6855 2.00000 176 -3.6548 2.00000 177 -3.6410 2.00000 178 -3.5889 2.00000 179 -3.5632 2.00000 180 -3.5570 2.00000 181 -3.4592 2.00000 182 -3.4240 2.00000 183 -3.4037 2.00000 184 -3.3904 2.00000 185 -3.3575 2.00000 186 -3.3375 2.00000 187 -3.3210 2.00000 188 -3.3071 2.00000 189 -3.2698 2.00000 190 -3.2547 2.00000 191 -3.2160 2.00000 192 -3.1744 2.00000 193 -3.1455 2.00000 194 -3.1039 2.00000 195 -3.0692 2.00000 196 -3.0413 2.00000 197 -3.0241 2.00000 198 -2.9781 2.00000 199 -2.9654 2.00000 200 -2.8927 2.00000 201 -2.8809 2.00000 202 -2.8279 2.00000 203 -2.7711 2.00000 204 -2.7623 2.00000 205 -2.7622 2.00000 206 -2.7237 2.00000 207 -2.7142 2.00000 208 -2.6823 2.00000 209 -2.5998 2.00000 210 -2.5498 2.00000 211 -2.4957 2.00000 212 -2.4526 2.00000 213 -2.4033 2.00000 214 -2.4016 2.00000 215 -2.3898 2.00000 216 -2.3538 2.00000 217 -2.3517 2.00000 218 -2.2686 2.00000 219 -2.2526 2.00000 220 -2.2063 2.00000 221 -2.1149 2.00000 222 -2.1092 2.00000 223 -2.1017 2.00000 224 -1.9961 2.00000 225 -1.9921 2.00000 226 -1.9790 2.00000 227 -1.9491 2.00000 228 -1.9339 2.00000 229 -1.7145 2.00000 230 -1.7071 2.00000 231 -1.7021 2.00000 232 -1.6865 2.00000 233 -1.6791 2.00000 234 -1.6308 2.00000 235 -1.5832 2.00000 236 -1.5786 2.00000 237 -1.4729 2.00000 238 -1.4610 2.00000 239 -1.4604 2.00000 240 -1.3945 2.00000 241 -1.3714 2.00000 242 -1.3274 2.00000 243 -1.3264 2.00000 244 -1.3227 2.00000 245 -1.2880 2.00000 246 -1.2820 2.00000 247 -1.2345 2.00000 248 -1.2241 2.00000 249 -1.2219 2.00000 250 -1.1927 2.00000 251 -1.1757 2.00000 252 -1.1506 2.00000 253 -1.1463 2.00000 254 -1.1271 2.00000 255 -1.0939 2.00000 256 -1.0796 2.00000 257 -1.0766 2.00000 258 -1.0703 2.00000 259 -1.0456 2.00000 260 -1.0449 2.00000 261 -1.0406 2.00000 262 -1.0338 2.00000 263 -0.9868 2.00000 264 -0.9824 2.00000 265 -0.9728 2.00000 266 -0.9614 2.00000 267 -0.9580 2.00000 268 -0.9233 2.00000 269 -0.8986 2.00000 270 -0.8878 2.00000 271 -0.8830 2.00000 272 -0.8704 2.00000 273 -0.8472 2.00000 274 -0.8080 2.00000 275 -0.7522 2.00000 276 -0.7498 2.00000 277 -0.7314 2.00000 278 -0.6925 2.00000 279 -0.5338 2.00000 280 -0.5194 2.00000 281 4.9533 0.00000 282 5.1236 0.00000 283 5.2063 0.00000 284 5.7201 0.00000 285 6.3087 0.00000 286 6.3729 0.00000 287 6.5913 0.00000 288 6.6564 0.00000 289 6.7461 0.00000 290 6.8274 0.00000 291 6.8450 0.00000 292 6.8909 0.00000 293 7.0124 0.00000 294 7.1102 0.00000 295 7.1184 0.00000 296 7.1316 0.00000 297 7.1662 0.00000 298 7.2312 0.00000 299 7.2504 0.00000 300 7.2967 0.00000 301 7.3517 0.00000 302 7.4909 0.00000 303 7.5166 0.00000 304 7.5402 0.00000 305 7.6001 0.00000 306 7.6208 0.00000 307 7.6326 0.00000 308 7.6484 0.00000 309 7.6668 0.00000 310 7.6873 0.00000 311 7.7572 0.00000 312 7.7721 0.00000 313 7.7850 0.00000 314 7.8251 0.00000 315 7.8395 0.00000 316 7.8720 0.00000 317 7.8988 0.00000 318 7.9039 0.00000 319 7.9085 0.00000 320 8.0106 0.00000 321 8.0169 0.00000 322 8.0636 0.00000 323 8.1527 0.00000 324 8.2025 0.00000 325 8.2041 0.00000 326 8.2257 0.00000 327 8.2565 0.00000 328 8.2574 0.00000 329 8.3629 0.00000 330 8.3759 0.00000 331 8.4004 0.00000 332 8.4417 0.00000 333 8.4536 0.00000 334 8.4913 0.00000 335 8.5016 0.00000 336 8.5042 0.00000 337 8.5338 0.00000 338 8.5479 0.00000 339 8.6014 0.00000 340 8.6139 0.00000 341 8.6595 0.00000 342 8.6629 0.00000 343 8.6966 0.00000 344 8.7943 0.00000 345 8.7991 0.00000 346 8.8025 0.00000 347 8.8176 0.00000 348 8.8339 0.00000 349 8.8759 0.00000 350 8.9515 0.00000 351 8.9614 0.00000 352 8.9687 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2595 2.00000 2 -28.2595 2.00000 3 -27.9019 2.00000 4 -27.9018 2.00000 5 -27.8244 2.00000 6 -27.8244 2.00000 7 -27.8183 2.00000 8 -27.8182 2.00000 9 -23.5811 2.00000 10 -23.5725 2.00000 11 -23.5166 2.00000 12 -23.5137 2.00000 13 -23.2720 2.00000 14 -23.2664 2.00000 15 -23.2118 2.00000 16 -23.2073 2.00000 17 -20.1189 2.00000 18 -20.0880 2.00000 19 -20.0618 2.00000 20 -20.0126 2.00000 21 -19.9682 2.00000 22 -19.9548 2.00000 23 -19.9381 2.00000 24 -19.9380 2.00000 25 -19.8742 2.00000 26 -19.8678 2.00000 27 -19.8436 2.00000 28 -19.8419 2.00000 29 -19.7649 2.00000 30 -19.7622 2.00000 31 -19.7189 2.00000 32 -19.7144 2.00000 33 -19.7098 2.00000 34 -19.6982 2.00000 35 -19.6961 2.00000 36 -19.6541 2.00000 37 -19.4405 2.00000 38 -19.4280 2.00000 39 -19.4010 2.00000 40 -19.3962 2.00000 41 -19.3451 2.00000 42 -19.3414 2.00000 43 -19.3282 2.00000 44 -19.3280 2.00000 45 -19.3057 2.00000 46 -19.2959 2.00000 47 -19.2508 2.00000 48 -19.2328 2.00000 49 -19.2169 2.00000 50 -19.1751 2.00000 51 -19.1211 2.00000 52 -19.1173 2.00000 53 -19.1117 2.00000 54 -19.0907 2.00000 55 -19.0490 2.00000 56 -19.0485 2.00000 57 -19.0360 2.00000 58 -19.0210 2.00000 59 -18.9825 2.00000 60 -18.9570 2.00000 61 -18.9244 2.00000 62 -18.8964 2.00000 63 -13.5523 2.00000 64 -13.5518 2.00000 65 -13.0046 2.00000 66 -12.9993 2.00000 67 -12.9343 2.00000 68 -12.9333 2.00000 69 -12.8700 2.00000 70 -12.8653 2.00000 71 -11.7605 2.00000 72 -11.7589 2.00000 73 -11.7583 2.00000 74 -11.7577 2.00000 75 -11.7361 2.00000 76 -11.7355 2.00000 77 -11.4372 2.00000 78 -11.4319 2.00000 79 -11.4096 2.00000 80 -11.4083 2.00000 81 -11.4019 2.00000 82 -11.4005 2.00000 83 -11.3898 2.00000 84 -11.3883 2.00000 85 -11.3647 2.00000 86 -11.3632 2.00000 87 -11.3378 2.00000 88 -11.3332 2.00000 89 -11.3103 2.00000 90 -11.3087 2.00000 91 -11.3082 2.00000 92 -11.3060 2.00000 93 -11.2966 2.00000 94 -11.2938 2.00000 95 -9.5755 2.00000 96 -9.3928 2.00000 97 -9.3686 2.00000 98 -9.3182 2.00000 99 -9.2003 2.00000 100 -9.1204 2.00000 101 -9.1021 2.00000 102 -8.9448 2.00000 103 -8.1205 2.00000 104 -8.1018 2.00000 105 -8.0302 2.00000 106 -7.9022 2.00000 107 -7.8907 2.00000 108 -7.8710 2.00000 109 -7.8034 2.00000 110 -7.7677 2.00000 111 -7.7654 2.00000 112 -7.7023 2.00000 113 -7.6835 2.00000 114 -7.6623 2.00000 115 -7.6526 2.00000 116 -7.6115 2.00000 117 -7.5894 2.00000 118 -7.5434 2.00000 119 -7.4986 2.00000 120 -7.4985 2.00000 121 -7.4638 2.00000 122 -7.3437 2.00000 123 -7.3431 2.00000 124 -7.2570 2.00000 125 -7.2376 2.00000 126 -7.1453 2.00000 127 -7.0564 2.00000 128 -7.0372 2.00000 129 -6.8961 2.00000 130 -6.8925 2.00000 131 -6.8462 2.00000 132 -6.8060 2.00000 133 -6.7313 2.00000 134 -6.7305 2.00000 135 -6.7044 2.00000 136 -6.6732 2.00000 137 -6.5579 2.00000 138 -6.5347 2.00000 139 -6.4999 2.00000 140 -6.4661 2.00000 141 -6.4464 2.00000 142 -6.3365 2.00000 143 -6.3340 2.00000 144 -6.3050 2.00000 145 -6.1220 2.00000 146 -6.1101 2.00000 147 -5.9267 2.00000 148 -5.8882 2.00000 149 -5.5443 2.00000 150 -5.4769 2.00000 151 -5.3523 2.00000 152 -5.3305 2.00000 153 -5.1684 2.00000 154 -5.0972 2.00000 155 -5.0526 2.00000 156 -5.0252 2.00000 157 -4.9933 2.00000 158 -4.8460 2.00000 159 -4.7546 2.00000 160 -4.7195 2.00000 161 -4.7062 2.00000 162 -4.6687 2.00000 163 -4.6392 2.00000 164 -4.5462 2.00000 165 -4.4884 2.00000 166 -4.4519 2.00000 167 -4.4202 2.00000 168 -4.3926 2.00000 169 -3.9612 2.00000 170 -3.9433 2.00000 171 -3.8888 2.00000 172 -3.7856 2.00000 173 -3.7571 2.00000 174 -3.7335 2.00000 175 -3.6511 2.00000 176 -3.6461 2.00000 177 -3.5582 2.00000 178 -3.4957 2.00000 179 -3.4901 2.00000 180 -3.4778 2.00000 181 -3.4770 2.00000 182 -3.4021 2.00000 183 -3.3783 2.00000 184 -3.3743 2.00000 185 -3.3497 2.00000 186 -3.3423 2.00000 187 -3.3029 2.00000 188 -3.2922 2.00000 189 -3.2908 2.00000 190 -3.2454 2.00000 191 -3.2337 2.00000 192 -3.2171 2.00000 193 -3.1803 2.00000 194 -3.1263 2.00000 195 -3.1047 2.00000 196 -3.0717 2.00000 197 -3.0475 2.00000 198 -3.0322 2.00000 199 -2.9768 2.00000 200 -2.9460 2.00000 201 -2.9048 2.00000 202 -2.8294 2.00000 203 -2.8217 2.00000 204 -2.8082 2.00000 205 -2.7918 2.00000 206 -2.7837 2.00000 207 -2.7114 2.00000 208 -2.6990 2.00000 209 -2.5736 2.00000 210 -2.5600 2.00000 211 -2.4766 2.00000 212 -2.4343 2.00000 213 -2.4298 2.00000 214 -2.4046 2.00000 215 -2.3776 2.00000 216 -2.3618 2.00000 217 -2.3294 2.00000 218 -2.1968 2.00000 219 -2.1962 2.00000 220 -2.1687 2.00000 221 -2.1259 2.00000 222 -2.1126 2.00000 223 -2.0661 2.00000 224 -1.9896 2.00000 225 -1.9689 2.00000 226 -1.9676 2.00000 227 -1.9673 2.00000 228 -1.9548 2.00000 229 -1.6998 2.00000 230 -1.6887 2.00000 231 -1.6859 2.00000 232 -1.6850 2.00000 233 -1.6707 2.00000 234 -1.6560 2.00000 235 -1.6048 2.00000 236 -1.5917 2.00000 237 -1.5009 2.00000 238 -1.4543 2.00000 239 -1.4531 2.00000 240 -1.3717 2.00000 241 -1.3557 2.00000 242 -1.3361 2.00000 243 -1.3252 2.00000 244 -1.3123 2.00000 245 -1.3001 2.00000 246 -1.2730 2.00000 247 -1.2386 2.00000 248 -1.2293 2.00000 249 -1.2187 2.00000 250 -1.1814 2.00000 251 -1.1707 2.00000 252 -1.1396 2.00000 253 -1.1384 2.00000 254 -1.1183 2.00000 255 -1.1058 2.00000 256 -1.0903 2.00000 257 -1.0846 2.00000 258 -1.0763 2.00000 259 -1.0731 2.00000 260 -1.0408 2.00000 261 -1.0360 2.00000 262 -1.0263 2.00000 263 -1.0052 2.00000 264 -0.9985 2.00000 265 -0.9930 2.00000 266 -0.9919 2.00000 267 -0.9435 2.00000 268 -0.9303 2.00000 269 -0.9288 2.00000 270 -0.8976 2.00000 271 -0.8835 2.00000 272 -0.8440 2.00000 273 -0.8421 2.00000 274 -0.8388 2.00000 275 -0.7672 2.00000 276 -0.7431 2.00000 277 -0.7320 2.00000 278 -0.7288 2.00000 279 -0.5315 2.00000 280 -0.5108 2.00000 281 4.9780 0.00000 282 5.2012 0.00000 283 5.9452 0.00000 284 5.9774 0.00000 285 6.0660 0.00000 286 6.1912 0.00000 287 6.3168 0.00000 288 6.5268 0.00000 289 6.5289 0.00000 290 6.5875 0.00000 291 6.7844 0.00000 292 6.8077 0.00000 293 6.8373 0.00000 294 6.9296 0.00000 295 7.0590 0.00000 296 7.0815 0.00000 297 7.1312 0.00000 298 7.1790 0.00000 299 7.1842 0.00000 300 7.3284 0.00000 301 7.3720 0.00000 302 7.4232 0.00000 303 7.4674 0.00000 304 7.5243 0.00000 305 7.5762 0.00000 306 7.5841 0.00000 307 7.6344 0.00000 308 7.6391 0.00000 309 7.7269 0.00000 310 7.7904 0.00000 311 7.7998 0.00000 312 7.8277 0.00000 313 7.8304 0.00000 314 7.8519 0.00000 315 7.8807 0.00000 316 7.9175 0.00000 317 7.9747 0.00000 318 8.0254 0.00000 319 8.0395 0.00000 320 8.0652 0.00000 321 8.1331 0.00000 322 8.1529 0.00000 323 8.1748 0.00000 324 8.1814 0.00000 325 8.2644 0.00000 326 8.2708 0.00000 327 8.2845 0.00000 328 8.3372 0.00000 329 8.3538 0.00000 330 8.3539 0.00000 331 8.3587 0.00000 332 8.4725 0.00000 333 8.5105 0.00000 334 8.5140 0.00000 335 8.5473 0.00000 336 8.5732 0.00000 337 8.5819 0.00000 338 8.6378 0.00000 339 8.6402 0.00000 340 8.6537 0.00000 341 8.6658 0.00000 342 8.7122 0.00000 343 8.7309 0.00000 344 8.7344 0.00000 345 8.8301 0.00000 346 8.8373 0.00000 347 8.8528 0.00000 348 8.8729 0.00000 349 8.8990 0.00000 350 8.9071 0.00000 351 8.9823 0.00000 352 8.9844 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2595 2.00000 2 -28.2595 2.00000 3 -27.9018 2.00000 4 -27.9018 2.00000 5 -27.8244 2.00000 6 -27.8244 2.00000 7 -27.8183 2.00000 8 -27.8183 2.00000 9 -23.5804 2.00000 10 -23.5733 2.00000 11 -23.5173 2.00000 12 -23.5129 2.00000 13 -23.2724 2.00000 14 -23.2660 2.00000 15 -23.2113 2.00000 16 -23.2077 2.00000 17 -20.1186 2.00000 18 -20.0880 2.00000 19 -20.0623 2.00000 20 -20.0128 2.00000 21 -19.9657 2.00000 22 -19.9534 2.00000 23 -19.9402 2.00000 24 -19.9399 2.00000 25 -19.8708 2.00000 26 -19.8681 2.00000 27 -19.8443 2.00000 28 -19.8440 2.00000 29 -19.7638 2.00000 30 -19.7636 2.00000 31 -19.7229 2.00000 32 -19.7126 2.00000 33 -19.7043 2.00000 34 -19.7012 2.00000 35 -19.6960 2.00000 36 -19.6540 2.00000 37 -19.4388 2.00000 38 -19.4281 2.00000 39 -19.4012 2.00000 40 -19.3981 2.00000 41 -19.3476 2.00000 42 -19.3400 2.00000 43 -19.3281 2.00000 44 -19.3274 2.00000 45 -19.3058 2.00000 46 -19.2948 2.00000 47 -19.2567 2.00000 48 -19.2286 2.00000 49 -19.2100 2.00000 50 -19.1805 2.00000 51 -19.1215 2.00000 52 -19.1167 2.00000 53 -19.1124 2.00000 54 -19.0901 2.00000 55 -19.0495 2.00000 56 -19.0483 2.00000 57 -19.0365 2.00000 58 -19.0202 2.00000 59 -18.9825 2.00000 60 -18.9569 2.00000 61 -18.9243 2.00000 62 -18.8966 2.00000 63 -13.5521 2.00000 64 -13.5519 2.00000 65 -13.0022 2.00000 66 -13.0018 2.00000 67 -12.9339 2.00000 68 -12.9336 2.00000 69 -12.8676 2.00000 70 -12.8674 2.00000 71 -11.7601 2.00000 72 -11.7595 2.00000 73 -11.7582 2.00000 74 -11.7578 2.00000 75 -11.7359 2.00000 76 -11.7357 2.00000 77 -11.4351 2.00000 78 -11.4350 2.00000 79 -11.4096 2.00000 80 -11.4094 2.00000 81 -11.3988 2.00000 82 -11.3985 2.00000 83 -11.3914 2.00000 84 -11.3907 2.00000 85 -11.3638 2.00000 86 -11.3637 2.00000 87 -11.3354 2.00000 88 -11.3353 2.00000 89 -11.3093 2.00000 90 -11.3090 2.00000 91 -11.3078 2.00000 92 -11.3076 2.00000 93 -11.2951 2.00000 94 -11.2950 2.00000 95 -9.5754 2.00000 96 -9.3922 2.00000 97 -9.3678 2.00000 98 -9.3111 2.00000 99 -9.2020 2.00000 100 -9.1292 2.00000 101 -9.1047 2.00000 102 -8.9398 2.00000 103 -8.1206 2.00000 104 -8.1001 2.00000 105 -8.0326 2.00000 106 -7.9076 2.00000 107 -7.8956 2.00000 108 -7.8450 2.00000 109 -7.8061 2.00000 110 -7.7724 2.00000 111 -7.7624 2.00000 112 -7.7513 2.00000 113 -7.6941 2.00000 114 -7.6402 2.00000 115 -7.6263 2.00000 116 -7.5880 2.00000 117 -7.5795 2.00000 118 -7.5716 2.00000 119 -7.5067 2.00000 120 -7.4893 2.00000 121 -7.4528 2.00000 122 -7.3551 2.00000 123 -7.3440 2.00000 124 -7.2548 2.00000 125 -7.2501 2.00000 126 -7.1375 2.00000 127 -7.0579 2.00000 128 -7.0350 2.00000 129 -6.9127 2.00000 130 -6.8769 2.00000 131 -6.8451 2.00000 132 -6.8152 2.00000 133 -6.7381 2.00000 134 -6.7122 2.00000 135 -6.7055 2.00000 136 -6.7001 2.00000 137 -6.5452 2.00000 138 -6.5058 2.00000 139 -6.4961 2.00000 140 -6.4874 2.00000 141 -6.4423 2.00000 142 -6.3343 2.00000 143 -6.3256 2.00000 144 -6.3229 2.00000 145 -6.1216 2.00000 146 -6.1090 2.00000 147 -5.9171 2.00000 148 -5.8987 2.00000 149 -5.5213 2.00000 150 -5.4864 2.00000 151 -5.3556 2.00000 152 -5.3500 2.00000 153 -5.1324 2.00000 154 -5.1280 2.00000 155 -5.0688 2.00000 156 -5.0262 2.00000 157 -4.9227 2.00000 158 -4.9079 2.00000 159 -4.7269 2.00000 160 -4.7116 2.00000 161 -4.7054 2.00000 162 -4.6830 2.00000 163 -4.6046 2.00000 164 -4.5963 2.00000 165 -4.4874 2.00000 166 -4.4575 2.00000 167 -4.4254 2.00000 168 -4.3880 2.00000 169 -3.9651 2.00000 170 -3.9513 2.00000 171 -3.8773 2.00000 172 -3.7668 2.00000 173 -3.7572 2.00000 174 -3.7438 2.00000 175 -3.6579 2.00000 176 -3.6360 2.00000 177 -3.5464 2.00000 178 -3.5049 2.00000 179 -3.4965 2.00000 180 -3.4879 2.00000 181 -3.4853 2.00000 182 -3.3924 2.00000 183 -3.3803 2.00000 184 -3.3756 2.00000 185 -3.3559 2.00000 186 -3.3236 2.00000 187 -3.3233 2.00000 188 -3.2893 2.00000 189 -3.2679 2.00000 190 -3.2450 2.00000 191 -3.2318 2.00000 192 -3.2078 2.00000 193 -3.1926 2.00000 194 -3.1014 2.00000 195 -3.1006 2.00000 196 -3.0879 2.00000 197 -3.0357 2.00000 198 -3.0207 2.00000 199 -2.9574 2.00000 200 -2.9503 2.00000 201 -2.9007 2.00000 202 -2.8935 2.00000 203 -2.8277 2.00000 204 -2.8115 2.00000 205 -2.7900 2.00000 206 -2.7629 2.00000 207 -2.7165 2.00000 208 -2.7077 2.00000 209 -2.5684 2.00000 210 -2.5385 2.00000 211 -2.4710 2.00000 212 -2.4470 2.00000 213 -2.4163 2.00000 214 -2.4069 2.00000 215 -2.3841 2.00000 216 -2.3530 2.00000 217 -2.3360 2.00000 218 -2.2207 2.00000 219 -2.2073 2.00000 220 -2.1440 2.00000 221 -2.1184 2.00000 222 -2.1153 2.00000 223 -2.0720 2.00000 224 -1.9855 2.00000 225 -1.9850 2.00000 226 -1.9791 2.00000 227 -1.9720 2.00000 228 -1.9463 2.00000 229 -1.7064 2.00000 230 -1.6855 2.00000 231 -1.6774 2.00000 232 -1.6762 2.00000 233 -1.6717 2.00000 234 -1.6506 2.00000 235 -1.6118 2.00000 236 -1.5779 2.00000 237 -1.5107 2.00000 238 -1.4566 2.00000 239 -1.4509 2.00000 240 -1.3755 2.00000 241 -1.3559 2.00000 242 -1.3363 2.00000 243 -1.3221 2.00000 244 -1.3116 2.00000 245 -1.2935 2.00000 246 -1.2733 2.00000 247 -1.2669 2.00000 248 -1.2247 2.00000 249 -1.1989 2.00000 250 -1.1820 2.00000 251 -1.1707 2.00000 252 -1.1578 2.00000 253 -1.1485 2.00000 254 -1.1369 2.00000 255 -1.1278 2.00000 256 -1.0844 2.00000 257 -1.0763 2.00000 258 -1.0521 2.00000 259 -1.0435 2.00000 260 -1.0375 2.00000 261 -1.0154 2.00000 262 -1.0075 2.00000 263 -0.9980 2.00000 264 -0.9977 2.00000 265 -0.9911 2.00000 266 -0.9757 2.00000 267 -0.9751 2.00000 268 -0.9527 2.00000 269 -0.9152 2.00000 270 -0.9032 2.00000 271 -0.8768 2.00000 272 -0.8735 2.00000 273 -0.8413 2.00000 274 -0.8381 2.00000 275 -0.7958 2.00000 276 -0.7514 2.00000 277 -0.7358 2.00000 278 -0.6813 2.00000 279 -0.5332 2.00000 280 -0.5245 2.00000 281 5.1506 0.00000 282 5.4586 0.00000 283 5.5165 0.00000 284 5.5987 0.00000 285 6.1225 0.00000 286 6.1822 0.00000 287 6.3614 0.00000 288 6.4987 0.00000 289 6.5185 0.00000 290 6.6422 0.00000 291 6.8237 0.00000 292 6.8469 0.00000 293 6.9546 0.00000 294 7.0875 0.00000 295 7.0998 0.00000 296 7.1189 0.00000 297 7.1631 0.00000 298 7.2472 0.00000 299 7.2706 0.00000 300 7.2869 0.00000 301 7.3792 0.00000 302 7.4109 0.00000 303 7.4203 0.00000 304 7.5576 0.00000 305 7.5641 0.00000 306 7.5870 0.00000 307 7.6430 0.00000 308 7.6627 0.00000 309 7.6752 0.00000 310 7.7142 0.00000 311 7.7773 0.00000 312 7.8186 0.00000 313 7.8222 0.00000 314 7.8562 0.00000 315 7.8979 0.00000 316 7.9351 0.00000 317 7.9537 0.00000 318 7.9651 0.00000 319 8.0261 0.00000 320 8.0518 0.00000 321 8.0911 0.00000 322 8.1521 0.00000 323 8.1838 0.00000 324 8.1953 0.00000 325 8.2291 0.00000 326 8.2451 0.00000 327 8.2785 0.00000 328 8.2866 0.00000 329 8.3397 0.00000 330 8.3662 0.00000 331 8.3891 0.00000 332 8.4011 0.00000 333 8.4099 0.00000 334 8.4886 0.00000 335 8.5177 0.00000 336 8.5631 0.00000 337 8.5797 0.00000 338 8.5988 0.00000 339 8.6198 0.00000 340 8.6678 0.00000 341 8.6864 0.00000 342 8.7386 0.00000 343 8.7848 0.00000 344 8.8125 0.00000 345 8.8349 0.00000 346 8.8613 0.00000 347 8.8946 0.00000 348 8.9061 0.00000 349 8.9252 0.00000 350 8.9545 0.00000 351 8.9845 0.00000 352 9.0067 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2595 2.00000 2 -28.2595 2.00000 3 -27.9019 2.00000 4 -27.9018 2.00000 5 -27.8244 2.00000 6 -27.8244 2.00000 7 -27.8183 2.00000 8 -27.8182 2.00000 9 -23.5797 2.00000 10 -23.5740 2.00000 11 -23.5181 2.00000 12 -23.5122 2.00000 13 -23.2729 2.00000 14 -23.2655 2.00000 15 -23.2109 2.00000 16 -23.2081 2.00000 17 -20.1187 2.00000 18 -20.0882 2.00000 19 -20.0621 2.00000 20 -20.0114 2.00000 21 -19.9635 2.00000 22 -19.9544 2.00000 23 -19.9453 2.00000 24 -19.9384 2.00000 25 -19.8685 2.00000 26 -19.8672 2.00000 27 -19.8456 2.00000 28 -19.8447 2.00000 29 -19.7653 2.00000 30 -19.7622 2.00000 31 -19.7253 2.00000 32 -19.7069 2.00000 33 -19.7059 2.00000 34 -19.7027 2.00000 35 -19.6962 2.00000 36 -19.6537 2.00000 37 -19.4372 2.00000 38 -19.4283 2.00000 39 -19.4013 2.00000 40 -19.3995 2.00000 41 -19.3508 2.00000 42 -19.3402 2.00000 43 -19.3273 2.00000 44 -19.3251 2.00000 45 -19.3061 2.00000 46 -19.2938 2.00000 47 -19.2625 2.00000 48 -19.2214 2.00000 49 -19.2073 2.00000 50 -19.1839 2.00000 51 -19.1223 2.00000 52 -19.1169 2.00000 53 -19.1130 2.00000 54 -19.0895 2.00000 55 -19.0507 2.00000 56 -19.0472 2.00000 57 -19.0372 2.00000 58 -19.0195 2.00000 59 -18.9825 2.00000 60 -18.9567 2.00000 61 -18.9242 2.00000 62 -18.8969 2.00000 63 -13.5525 2.00000 64 -13.5516 2.00000 65 -13.0043 2.00000 66 -12.9997 2.00000 67 -12.9347 2.00000 68 -12.9327 2.00000 69 -12.8700 2.00000 70 -12.8651 2.00000 71 -11.7611 2.00000 72 -11.7583 2.00000 73 -11.7583 2.00000 74 -11.7580 2.00000 75 -11.7360 2.00000 76 -11.7357 2.00000 77 -11.4371 2.00000 78 -11.4321 2.00000 79 -11.4099 2.00000 80 -11.4080 2.00000 81 -11.4025 2.00000 82 -11.4000 2.00000 83 -11.3893 2.00000 84 -11.3893 2.00000 85 -11.3644 2.00000 86 -11.3640 2.00000 87 -11.3380 2.00000 88 -11.3329 2.00000 89 -11.3105 2.00000 90 -11.3094 2.00000 91 -11.3077 2.00000 92 -11.3057 2.00000 93 -11.2966 2.00000 94 -11.2936 2.00000 95 -9.5750 2.00000 96 -9.3915 2.00000 97 -9.3672 2.00000 98 -9.3030 2.00000 99 -9.2063 2.00000 100 -9.1324 2.00000 101 -9.1115 2.00000 102 -8.9349 2.00000 103 -8.1217 2.00000 104 -8.0989 2.00000 105 -8.0341 2.00000 106 -7.9168 2.00000 107 -7.8827 2.00000 108 -7.8429 2.00000 109 -7.8066 2.00000 110 -7.8062 2.00000 111 -7.7580 2.00000 112 -7.7013 2.00000 113 -7.6983 2.00000 114 -7.6615 2.00000 115 -7.6365 2.00000 116 -7.6006 2.00000 117 -7.5764 2.00000 118 -7.5280 2.00000 119 -7.5133 2.00000 120 -7.4894 2.00000 121 -7.4535 2.00000 122 -7.3771 2.00000 123 -7.3397 2.00000 124 -7.2745 2.00000 125 -7.2341 2.00000 126 -7.1291 2.00000 127 -7.0580 2.00000 128 -7.0211 2.00000 129 -6.9128 2.00000 130 -6.9013 2.00000 131 -6.8385 2.00000 132 -6.7802 2.00000 133 -6.7719 2.00000 134 -6.7645 2.00000 135 -6.6984 2.00000 136 -6.6679 2.00000 137 -6.5226 2.00000 138 -6.5030 2.00000 139 -6.4965 2.00000 140 -6.4943 2.00000 141 -6.4416 2.00000 142 -6.3490 2.00000 143 -6.3330 2.00000 144 -6.3046 2.00000 145 -6.1349 2.00000 146 -6.0922 2.00000 147 -5.9111 2.00000 148 -5.9103 2.00000 149 -5.5378 2.00000 150 -5.4293 2.00000 151 -5.3915 2.00000 152 -5.3471 2.00000 153 -5.1515 2.00000 154 -5.1155 2.00000 155 -5.0721 2.00000 156 -5.0188 2.00000 157 -4.9827 2.00000 158 -4.8411 2.00000 159 -4.7257 2.00000 160 -4.7058 2.00000 161 -4.7033 2.00000 162 -4.6920 2.00000 163 -4.6429 2.00000 164 -4.5773 2.00000 165 -4.4805 2.00000 166 -4.4647 2.00000 167 -4.4240 2.00000 168 -4.3924 2.00000 169 -3.9652 2.00000 170 -3.9436 2.00000 171 -3.8934 2.00000 172 -3.7778 2.00000 173 -3.7603 2.00000 174 -3.7166 2.00000 175 -3.6446 2.00000 176 -3.6221 2.00000 177 -3.5320 2.00000 178 -3.5267 2.00000 179 -3.5127 2.00000 180 -3.4939 2.00000 181 -3.4654 2.00000 182 -3.4253 2.00000 183 -3.3912 2.00000 184 -3.3591 2.00000 185 -3.3202 2.00000 186 -3.3187 2.00000 187 -3.3151 2.00000 188 -3.2838 2.00000 189 -3.2727 2.00000 190 -3.2461 2.00000 191 -3.2440 2.00000 192 -3.2040 2.00000 193 -3.1936 2.00000 194 -3.1232 2.00000 195 -3.1131 2.00000 196 -3.1008 2.00000 197 -3.0328 2.00000 198 -2.9974 2.00000 199 -2.9704 2.00000 200 -2.9373 2.00000 201 -2.8897 2.00000 202 -2.8852 2.00000 203 -2.8394 2.00000 204 -2.8149 2.00000 205 -2.7925 2.00000 206 -2.7439 2.00000 207 -2.7126 2.00000 208 -2.7013 2.00000 209 -2.6037 2.00000 210 -2.5224 2.00000 211 -2.4680 2.00000 212 -2.4487 2.00000 213 -2.4245 2.00000 214 -2.3920 2.00000 215 -2.3771 2.00000 216 -2.3633 2.00000 217 -2.3376 2.00000 218 -2.2162 2.00000 219 -2.1911 2.00000 220 -2.1566 2.00000 221 -2.1269 2.00000 222 -2.1261 2.00000 223 -2.0739 2.00000 224 -2.0101 2.00000 225 -1.9788 2.00000 226 -1.9708 2.00000 227 -1.9637 2.00000 228 -1.9598 2.00000 229 -1.7026 2.00000 230 -1.6915 2.00000 231 -1.6748 2.00000 232 -1.6709 2.00000 233 -1.6606 2.00000 234 -1.6526 2.00000 235 -1.6034 2.00000 236 -1.5782 2.00000 237 -1.4985 2.00000 238 -1.4561 2.00000 239 -1.4541 2.00000 240 -1.4069 2.00000 241 -1.3538 2.00000 242 -1.3426 2.00000 243 -1.3312 2.00000 244 -1.3301 2.00000 245 -1.3073 2.00000 246 -1.2910 2.00000 247 -1.2319 2.00000 248 -1.2300 2.00000 249 -1.1846 2.00000 250 -1.1786 2.00000 251 -1.1723 2.00000 252 -1.1567 2.00000 253 -1.1269 2.00000 254 -1.1029 2.00000 255 -1.0974 2.00000 256 -1.0831 2.00000 257 -1.0759 2.00000 258 -1.0751 2.00000 259 -1.0719 2.00000 260 -1.0484 2.00000 261 -1.0216 2.00000 262 -1.0168 2.00000 263 -1.0025 2.00000 264 -0.9973 2.00000 265 -0.9906 2.00000 266 -0.9722 2.00000 267 -0.9534 2.00000 268 -0.9315 2.00000 269 -0.9158 2.00000 270 -0.9051 2.00000 271 -0.8852 2.00000 272 -0.8750 2.00000 273 -0.8431 2.00000 274 -0.8361 2.00000 275 -0.8108 2.00000 276 -0.7610 2.00000 277 -0.7296 2.00000 278 -0.6868 2.00000 279 -0.5239 2.00000 280 -0.5238 2.00000 281 5.2394 0.00000 282 5.4702 0.00000 283 5.6788 0.00000 284 5.7152 0.00000 285 5.7869 0.00000 286 5.9299 0.00000 287 6.1048 0.00000 288 6.4227 0.00000 289 6.7375 0.00000 290 6.7564 0.00000 291 6.8887 0.00000 292 7.0028 0.00000 293 7.0216 0.00000 294 7.0779 0.00000 295 7.0979 0.00000 296 7.1497 0.00000 297 7.1743 0.00000 298 7.2124 0.00000 299 7.2522 0.00000 300 7.3407 0.00000 301 7.3957 0.00000 302 7.4741 0.00000 303 7.5234 0.00000 304 7.5282 0.00000 305 7.5511 0.00000 306 7.6178 0.00000 307 7.6427 0.00000 308 7.6573 0.00000 309 7.6675 0.00000 310 7.7743 0.00000 311 7.7773 0.00000 312 7.7912 0.00000 313 7.7946 0.00000 314 7.8700 0.00000 315 7.8837 0.00000 316 7.9166 0.00000 317 7.9549 0.00000 318 7.9861 0.00000 319 8.0037 0.00000 320 8.0271 0.00000 321 8.0637 0.00000 322 8.0880 0.00000 323 8.1177 0.00000 324 8.1751 0.00000 325 8.1820 0.00000 326 8.2091 0.00000 327 8.2258 0.00000 328 8.2904 0.00000 329 8.3467 0.00000 330 8.3810 0.00000 331 8.3842 0.00000 332 8.4289 0.00000 333 8.4616 0.00000 334 8.5220 0.00000 335 8.5226 0.00000 336 8.5422 0.00000 337 8.5926 0.00000 338 8.6036 0.00000 339 8.6188 0.00000 340 8.6270 0.00000 341 8.6786 0.00000 342 8.6851 0.00000 343 8.7082 0.00000 344 8.8026 0.00000 345 8.8144 0.00000 346 8.8928 0.00000 347 8.9249 0.00000 348 8.9328 0.00000 349 8.9777 0.00000 350 8.9917 0.00000 351 9.0219 0.00000 352 9.0247 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.088 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.088 -2.119 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.799 -0.000 -0.000 -16.551 -0.000 -0.000 -0.001 -0.001 -0.000 -16.801 0.000 -0.000 -16.553 0.000 -0.001 -0.001 -0.000 0.000 -16.799 -0.000 0.000 -16.551 -0.000 -0.000 -16.551 -0.000 -0.000 -16.299 -0.000 -0.000 -0.001 -0.001 -0.000 -16.553 0.000 -0.000 -16.301 0.000 -0.001 -0.001 -0.000 0.000 -16.551 -0.000 0.000 -16.299 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.012 -0.021 0.000 0.012 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.066 0.003 0.000 -0.058 0.008 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.178 0.000 0.000 -1.179 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.012 0.066 0.000 3.041 -0.046 0.000 -1.069 0.046 0.000 0.000 0.028 -0.013 -0.004 -0.021 0.003 0.000 -0.046 3.232 0.000 0.046 -1.237 0.000 0.000 -0.015 -0.010 -0.011 0.000 0.000 -1.179 0.000 0.000 1.191 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.012 -0.058 0.000 -1.069 0.046 0.000 1.107 -0.045 0.000 0.000 -0.023 0.014 0.004 0.021 0.008 0.000 0.046 -1.237 0.000 -0.045 1.254 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.015 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.004 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2905945 Edisp (eV): -12.29099 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.10845 1126.10845 1126.10845 Ewald -5132.65592 -8219.30830 -7122.99177 0.00001 -0.00013 384.52350 Hartree 6067.52428 3987.94977 4421.01895 0.00000 -0.00000 271.21374 E(xc) -2508.41214 -2513.22275 -2509.41430 0.00003 0.00000 1.11125 Local -9187.40041 -4244.79452 -5551.82068 0.00025 0.00003 -638.96229 n-local -683.60583 -693.29857 -682.94334 0.00285 -0.00311 -2.58400 augment 156.72499 170.75162 155.49314 -0.00025 0.00008 -0.38581 Kinetic 10175.25390 10400.81153 10177.86491 0.06537 -0.00070 -15.16204 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99408 -14.99490 -13.66672 0.00000 -0.00000 0.44626 ------------------------------------------------------------------------------------- Total -0.45677 0.00233 -0.35136 0.00000 0.00000 0.20060 in kB -0.47726 0.00243 -0.36713 0.00000 0.00000 0.20960 external pressure = -0.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1533.36 direct lattice vectors reciprocal lattice vectors 19.924001917 0.000000000 -0.231661412 0.050247453 -0.062269591 0.004879343 9.962000959 8.029601417 -0.115830706 0.000000000 0.124539183 0.000000000 -0.931777746 0.000000000 9.595442253 0.001213117 0.000000000 0.104333946 length of vectors 19.925348664 12.795678129 9.640576840 0.080163062 0.124539183 0.104340999 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.527E-06 0.550E+02 0.124E+03 -.103E-04 -.554E+02 0.461E+00 0.000E+00 0.347E+00 -.494E-02 0.974E-07 0.132E-02 0.125E+03 -.527E-06 -.550E+02 -.124E+03 0.103E-04 0.554E+02 -.461E+00 0.000E+00 -.347E+00 0.494E-02 -.974E-07 -.132E-02 -.141E+03 -.309E-05 0.619E+02 0.140E+03 0.195E-04 -.622E+02 0.586E+00 0.847E-21 0.235E+00 0.313E-02 -.162E-06 0.456E-02 0.141E+03 0.309E-05 -.619E+02 -.140E+03 -.195E-04 0.622E+02 -.586E+00 -.847E-21 -.235E+00 -.313E-02 0.162E-06 -.456E-02 -.345E+02 -.741E+02 -.641E+02 0.339E+02 0.735E+02 0.646E+02 0.535E+00 0.531E+00 -.393E+00 -.257E-02 0.115E-02 -.236E-02 0.345E+02 -.741E+02 0.641E+02 -.339E+02 0.735E+02 -.646E+02 -.535E+00 0.531E+00 0.393E+00 0.257E-02 0.115E-02 0.236E-02 0.345E+02 0.741E+02 0.641E+02 -.339E+02 -.735E+02 -.646E+02 -.535E+00 -.531E+00 0.393E+00 0.257E-02 -.115E-02 0.236E-02 -.345E+02 0.741E+02 -.641E+02 0.339E+02 -.735E+02 0.646E+02 0.535E+00 -.531E+00 -.393E+00 -.257E-02 -.115E-02 -.236E-02 -.793E-12 -.672E-14 -.223E-11 -.863E-12 -.995E-12 0.158E-11 -.646E-25 0.000E+00 0.000E+00 -.656E-13 -.852E-12 -.311E-14 0.214E-13 -.317E-13 0.283E-13 -.235E-13 0.127E-12 -.768E-13 0.388E-25 0.000E+00 0.517E-25 0.745E-12 -.185E-12 -.168E-11 -.230E-13 -.307E-14 -.194E-13 0.118E-11 -.577E-12 -.510E-12 0.388E-25 0.000E+00 -.517E-25 -.115E-11 -.130E-12 0.824E-12 0.985E-12 0.318E-11 0.228E-11 0.434E-12 0.179E-12 0.179E-12 -.246E-24 0.000E+00 0.000E+00 0.671E-12 0.581E-12 0.880E-12 -.108E+01 0.268E+00 0.121E+01 0.108E+01 -.106E+00 -.155E+01 -.243E-01 -.138E+00 0.345E+00 -.320E-03 0.692E-03 0.103E-02 0.108E+01 0.268E+00 -.121E+01 -.108E+01 -.106E+00 0.155E+01 0.243E-01 -.138E+00 -.345E+00 0.320E-03 0.692E-03 -.103E-02 0.108E+01 -.268E+00 -.121E+01 -.108E+01 0.106E+00 0.155E+01 0.243E-01 0.138E+00 -.345E+00 0.320E-03 -.692E-03 -.103E-02 -.108E+01 -.268E+00 0.121E+01 0.108E+01 0.106E+00 -.155E+01 -.243E-01 0.138E+00 0.345E+00 -.320E-03 -.692E-03 0.103E-02 -.533E+02 0.509E+01 -.625E+01 0.523E+02 -.701E+01 0.677E+01 0.941E+00 0.194E+01 -.613E+00 -.105E-02 0.212E-02 -.300E-02 0.533E+02 0.509E+01 0.625E+01 -.523E+02 -.701E+01 -.677E+01 -.941E+00 0.194E+01 0.613E+00 0.105E-02 0.212E-02 0.300E-02 0.533E+02 -.509E+01 0.625E+01 -.523E+02 0.701E+01 -.677E+01 -.941E+00 -.194E+01 0.613E+00 0.105E-02 -.212E-02 0.300E-02 -.533E+02 -.509E+01 -.625E+01 0.523E+02 0.701E+01 0.677E+01 0.941E+00 -.194E+01 -.613E+00 -.105E-02 -.212E-02 -.300E-02 0.526E+02 -.550E+01 0.125E+02 -.551E+02 0.704E+01 -.124E+02 0.249E+01 -.157E+01 -.668E-01 0.247E-02 0.152E-02 0.455E-02 -.526E+02 -.550E+01 -.125E+02 0.551E+02 0.704E+01 0.124E+02 -.249E+01 -.157E+01 0.668E-01 -.247E-02 0.152E-02 -.455E-02 -.526E+02 0.550E+01 -.125E+02 0.551E+02 -.704E+01 0.124E+02 -.249E+01 0.157E+01 0.668E-01 -.247E-02 -.152E-02 -.455E-02 0.526E+02 0.550E+01 0.125E+02 -.551E+02 -.704E+01 -.124E+02 0.249E+01 0.157E+01 -.668E-01 0.247E-02 -.152E-02 0.455E-02 0.112E+02 -.484E-06 -.557E+02 -.116E+02 0.105E-04 0.559E+02 0.353E+00 0.271E-19 -.222E+00 -.918E-03 -.914E-07 0.829E-02 -.112E+02 0.484E-06 0.557E+02 0.116E+02 -.105E-04 -.559E+02 -.353E+00 -.271E-19 0.222E+00 0.918E-03 0.914E-07 -.829E-02 0.379E+02 -.122E-06 0.743E+02 -.385E+02 0.766E-05 -.747E+02 0.584E+00 -.542E-19 0.446E+00 0.666E-02 -.390E-07 0.105E-01 -.379E+02 0.122E-06 -.743E+02 0.385E+02 -.766E-05 0.747E+02 -.584E+00 0.542E-19 -.446E+00 -.666E-02 0.390E-07 -.105E-01 0.215E+02 -.824E+02 0.307E+02 -.217E+02 0.826E+02 -.311E+02 0.235E+00 -.157E+00 0.398E+00 -.376E-02 0.154E-03 -.216E-02 -.215E+02 -.824E+02 -.307E+02 0.217E+02 0.826E+02 0.311E+02 -.235E+00 -.157E+00 -.398E+00 0.376E-02 0.154E-03 0.216E-02 -.215E+02 0.824E+02 -.307E+02 0.217E+02 -.826E+02 0.311E+02 -.235E+00 0.157E+00 -.398E+00 0.376E-02 -.154E-03 0.216E-02 0.215E+02 0.824E+02 0.307E+02 -.217E+02 -.826E+02 -.311E+02 0.235E+00 0.157E+00 0.398E+00 -.376E-02 -.154E-03 -.216E-02 0.234E+02 -.229E+03 0.999E+02 -.333E+02 0.264E+03 -.120E+03 0.996E+01 -.353E+02 0.204E+02 -.199E-02 0.269E-02 -.463E-02 -.234E+02 -.229E+03 -.999E+02 0.333E+02 0.264E+03 0.120E+03 -.996E+01 -.353E+02 -.204E+02 0.199E-02 0.269E-02 0.463E-02 -.234E+02 0.229E+03 -.999E+02 0.333E+02 -.264E+03 0.120E+03 -.996E+01 0.353E+02 -.204E+02 0.199E-02 -.269E-02 0.463E-02 0.234E+02 0.229E+03 0.999E+02 -.333E+02 -.264E+03 -.120E+03 0.996E+01 0.353E+02 0.204E+02 -.199E-02 -.269E-02 -.463E-02 0.109E+02 0.236E+03 0.113E+03 -.195E+02 -.272E+03 -.135E+03 0.866E+01 0.359E+02 0.223E+02 -.413E-02 0.304E-02 0.347E-02 -.109E+02 0.236E+03 -.113E+03 0.195E+02 -.272E+03 0.135E+03 -.866E+01 0.359E+02 -.223E+02 0.413E-02 0.304E-02 -.347E-02 -.109E+02 -.236E+03 -.113E+03 0.195E+02 0.272E+03 0.135E+03 -.866E+01 -.359E+02 -.223E+02 0.413E-02 -.304E-02 -.347E-02 0.109E+02 -.236E+03 0.113E+03 -.195E+02 0.272E+03 -.135E+03 0.866E+01 -.359E+02 0.223E+02 -.413E-02 -.304E-02 0.347E-02 0.364E+02 0.153E+02 -.235E+03 -.507E+02 -.175E+02 0.276E+03 0.144E+02 0.218E+01 -.411E+02 0.163E-03 0.149E-04 0.746E-03 -.364E+02 0.153E+02 0.235E+03 0.507E+02 -.175E+02 -.276E+03 -.144E+02 0.218E+01 0.411E+02 -.163E-03 0.149E-04 -.746E-03 -.364E+02 -.153E+02 0.235E+03 0.507E+02 0.175E+02 -.276E+03 -.144E+02 -.218E+01 0.411E+02 -.163E-03 -.149E-04 -.746E-03 0.364E+02 -.153E+02 -.235E+03 -.507E+02 0.175E+02 0.276E+03 0.144E+02 -.218E+01 -.411E+02 0.163E-03 -.149E-04 0.746E-03 -.118E+02 -.204E+03 0.984E+02 0.351E+01 0.238E+03 -.115E+03 0.835E+01 -.340E+02 0.163E+02 0.218E-02 -.398E-02 0.529E-03 0.118E+02 -.204E+03 -.984E+02 -.351E+01 0.238E+03 0.115E+03 -.835E+01 -.340E+02 -.163E+02 -.218E-02 -.398E-02 -.529E-03 0.118E+02 0.204E+03 -.984E+02 -.351E+01 -.238E+03 0.115E+03 -.835E+01 0.340E+02 -.163E+02 -.218E-02 0.398E-02 -.529E-03 -.118E+02 0.204E+03 0.984E+02 0.351E+01 -.238E+03 -.115E+03 0.835E+01 0.340E+02 0.163E+02 0.218E-02 0.398E-02 0.529E-03 0.631E+01 0.194E+03 0.103E+03 -.165E+02 -.226E+03 -.119E+03 0.103E+02 0.321E+02 0.160E+02 0.313E-02 -.252E-02 -.418E-02 -.630E+01 0.194E+03 -.103E+03 0.165E+02 -.226E+03 0.119E+03 -.103E+02 0.321E+02 -.160E+02 -.313E-02 -.252E-02 0.418E-02 -.631E+01 -.194E+03 -.103E+03 0.165E+02 0.226E+03 0.119E+03 -.103E+02 -.321E+02 -.160E+02 -.313E-02 0.252E-02 0.418E-02 0.630E+01 -.194E+03 0.103E+03 -.165E+02 0.226E+03 -.119E+03 0.103E+02 -.321E+02 0.160E+02 0.313E-02 0.252E-02 -.418E-02 0.246E+02 -.145E+02 -.224E+03 -.372E+02 0.161E+02 0.263E+03 0.126E+02 -.160E+01 -.388E+02 -.591E-02 0.141E-02 0.102E-01 -.246E+02 -.145E+02 0.224E+03 0.372E+02 0.161E+02 -.263E+03 -.126E+02 -.160E+01 0.388E+02 0.591E-02 0.141E-02 -.102E-01 -.246E+02 0.145E+02 0.224E+03 0.372E+02 -.161E+02 -.263E+03 -.126E+02 0.160E+01 0.388E+02 0.591E-02 -.141E-02 -.102E-01 0.246E+02 0.145E+02 -.224E+03 -.372E+02 -.161E+02 0.263E+03 0.126E+02 0.160E+01 -.388E+02 -.591E-02 -.141E-02 0.102E-01 -.247E+03 -.470E+02 -.122E+02 0.288E+03 0.534E+02 0.161E+02 -.403E+02 -.643E+01 -.387E+01 -.398E-02 0.193E-02 -.259E-02 0.247E+03 -.470E+02 0.122E+02 -.288E+03 0.534E+02 -.161E+02 0.403E+02 -.643E+01 0.387E+01 0.398E-02 0.193E-02 0.259E-02 0.247E+03 0.470E+02 0.122E+02 -.288E+03 -.534E+02 -.161E+02 0.403E+02 0.643E+01 0.387E+01 0.398E-02 -.193E-02 0.259E-02 -.247E+03 0.470E+02 -.122E+02 0.288E+03 -.534E+02 0.161E+02 -.403E+02 0.643E+01 -.387E+01 -.398E-02 -.193E-02 -.259E-02 -.279E+03 0.168E+02 -.210E+01 0.325E+03 -.186E+02 0.311E+01 -.468E+02 0.181E+01 -.103E+01 0.859E-02 0.157E-02 -.225E-02 0.279E+03 0.168E+02 0.210E+01 -.325E+03 -.186E+02 -.311E+01 0.468E+02 0.181E+01 0.103E+01 -.859E-02 0.157E-02 0.225E-02 0.279E+03 -.168E+02 0.210E+01 -.325E+03 0.186E+02 -.311E+01 0.468E+02 -.181E+01 0.103E+01 -.859E-02 -.157E-02 0.225E-02 -.279E+03 -.168E+02 -.210E+01 0.325E+03 0.186E+02 0.311E+01 -.468E+02 -.181E+01 -.103E+01 0.859E-02 -.157E-02 -.225E-02 -.131E+02 -.228E-06 -.124E+03 -.701E+00 0.208E-05 0.917E+02 0.138E+02 -.271E-19 0.325E+02 -.222E-01 0.598E-07 0.116E-01 0.131E+02 0.228E-06 0.124E+03 0.701E+00 -.208E-05 -.917E+02 -.138E+02 0.271E-19 -.325E+02 0.222E-01 -.598E-07 -.116E-01 0.764E+00 0.329E-05 -.110E+03 -.527E+01 -.387E-06 0.774E+02 0.451E+01 0.000E+00 0.329E+02 0.203E-02 0.263E-07 0.125E-03 -.764E+00 -.329E-05 0.110E+03 0.527E+01 0.387E-06 -.774E+02 -.451E+01 0.000E+00 -.329E+02 -.203E-02 -.263E-07 -.125E-03 0.268E+02 0.531E+02 -.883E+00 -.318E+02 -.210E+02 -.926E+01 0.506E+01 -.321E+02 0.101E+02 0.342E-02 0.647E-02 0.103E-01 -.268E+02 0.531E+02 0.883E+00 0.318E+02 -.210E+02 0.926E+01 -.506E+01 -.321E+02 -.101E+02 -.342E-02 0.647E-02 -.103E-01 -.268E+02 -.531E+02 0.883E+00 0.318E+02 0.210E+02 0.926E+01 -.506E+01 0.321E+02 -.101E+02 -.342E-02 -.647E-02 -.103E-01 0.268E+02 -.531E+02 -.883E+00 -.318E+02 0.210E+02 -.926E+01 0.506E+01 0.321E+02 0.101E+02 0.342E-02 -.647E-02 0.103E-01 0.189E+02 -.107E+03 0.156E+03 -.536E+02 0.100E+03 -.175E+03 0.347E+02 0.668E+01 0.186E+02 -.274E-02 -.272E-02 0.314E-02 -.189E+02 -.107E+03 -.156E+03 0.536E+02 0.100E+03 0.175E+03 -.347E+02 0.668E+01 -.186E+02 0.274E-02 -.272E-02 -.314E-02 -.189E+02 0.107E+03 -.156E+03 0.536E+02 -.100E+03 0.175E+03 -.347E+02 -.668E+01 -.186E+02 0.274E-02 0.272E-02 -.314E-02 0.189E+02 0.107E+03 0.156E+03 -.536E+02 -.100E+03 -.175E+03 0.347E+02 -.668E+01 0.186E+02 -.274E-02 0.272E-02 0.314E-02 0.227E+02 0.103E+03 0.121E+03 -.594E+02 -.903E+02 -.124E+03 0.367E+02 -.123E+02 0.336E+01 0.124E-01 0.136E-01 -.908E-02 -.227E+02 0.103E+03 -.121E+03 0.594E+02 -.903E+02 0.124E+03 -.367E+02 -.123E+02 -.336E+01 -.124E-01 0.136E-01 0.908E-02 -.227E+02 -.103E+03 -.121E+03 0.594E+02 0.903E+02 0.124E+03 -.367E+02 0.123E+02 -.336E+01 -.124E-01 -.136E-01 0.908E-02 0.227E+02 -.103E+03 0.121E+03 -.594E+02 0.903E+02 -.124E+03 0.367E+02 0.123E+02 0.336E+01 0.124E-01 -.136E-01 -.908E-02 -.161E+02 0.345E+02 -.291E+02 0.376E+02 -.124E+02 0.423E+02 -.214E+02 -.221E+02 -.132E+02 -.103E-02 -.351E-02 0.624E-02 0.161E+02 0.345E+02 0.291E+02 -.376E+02 -.124E+02 -.423E+02 0.214E+02 -.221E+02 0.132E+02 0.103E-02 -.351E-02 -.624E-02 0.161E+02 -.345E+02 0.291E+02 -.376E+02 0.124E+02 -.423E+02 0.214E+02 0.221E+02 0.132E+02 0.103E-02 0.351E-02 -.624E-02 -.161E+02 -.345E+02 -.291E+02 0.376E+02 0.124E+02 0.423E+02 -.214E+02 0.221E+02 -.132E+02 -.103E-02 0.351E-02 0.624E-02 0.357E+02 -.198E-05 -.525E+02 -.644E+02 -.118E-05 0.295E+02 0.286E+02 -.136E-19 0.229E+02 0.696E-02 0.920E-07 -.134E-01 -.357E+02 0.198E-05 0.525E+02 0.644E+02 0.118E-05 -.295E+02 -.286E+02 0.136E-19 -.229E+02 -.696E-02 -.920E-07 0.134E-01 -.735E+02 -.148E-05 -.374E+02 0.814E+02 0.539E-07 0.389E+02 -.788E+01 0.424E-21 -.146E+01 0.413E-03 -.476E-08 0.116E-02 0.735E+02 0.148E-05 0.374E+02 -.814E+02 -.539E-07 -.389E+02 0.788E+01 -.424E-21 0.146E+01 -.413E-03 0.476E-08 -.116E-02 0.314E+02 -.157E-07 -.945E+02 -.354E+02 0.455E-06 0.102E+03 0.405E+01 -.106E-21 -.748E+01 -.373E-03 0.406E-08 -.176E-03 -.314E+02 0.157E-07 0.945E+02 0.354E+02 -.455E-06 -.102E+03 -.405E+01 0.106E-21 0.748E+01 0.373E-03 -.406E-08 0.176E-03 -.539E+02 0.738E-06 -.390E+02 0.608E+02 0.379E-07 0.419E+02 -.684E+01 0.424E-21 -.281E+01 -.361E-03 0.937E-08 -.590E-03 0.539E+02 -.738E-06 0.390E+02 -.608E+02 -.379E-07 -.419E+02 0.684E+01 -.424E-21 0.281E+01 0.361E-03 -.938E-08 0.590E-03 0.480E+02 -.117E-06 -.901E+02 -.532E+02 0.151E-06 0.969E+02 0.518E+01 0.000E+00 -.669E+01 0.397E-03 0.356E-08 -.502E-03 -.480E+02 0.117E-06 0.901E+02 0.532E+02 -.151E-06 -.969E+02 -.518E+01 0.000E+00 0.669E+01 -.397E-03 -.356E-08 0.502E-03 -.363E+02 0.275E+02 -.492E+02 0.408E+02 -.295E+02 0.545E+02 -.444E+01 0.193E+01 -.523E+01 -.319E-03 0.749E-03 -.499E-03 0.363E+02 0.275E+02 0.492E+02 -.408E+02 -.295E+02 -.545E+02 0.444E+01 0.193E+01 0.523E+01 0.319E-03 0.749E-03 0.499E-03 0.363E+02 -.275E+02 0.492E+02 -.408E+02 0.295E+02 -.545E+02 0.444E+01 -.193E+01 0.523E+01 0.319E-03 -.749E-03 0.499E-03 -.363E+02 -.275E+02 -.492E+02 0.408E+02 0.295E+02 0.545E+02 -.444E+01 -.193E+01 -.523E+01 -.319E-03 -.749E-03 -.499E-03 0.418E+02 0.655E+02 0.194E+02 -.460E+02 -.717E+02 -.213E+02 0.420E+01 0.616E+01 0.187E+01 -.208E-03 0.127E-03 0.166E-03 -.418E+02 0.655E+02 -.194E+02 0.460E+02 -.717E+02 0.213E+02 -.420E+01 0.616E+01 -.187E+01 0.208E-03 0.127E-03 -.166E-03 -.418E+02 -.655E+02 -.194E+02 0.460E+02 0.717E+02 0.213E+02 -.420E+01 -.616E+01 -.187E+01 0.208E-03 -.127E-03 -.166E-03 0.418E+02 -.655E+02 0.194E+02 -.460E+02 0.717E+02 -.213E+02 0.420E+01 -.616E+01 0.187E+01 -.208E-03 -.127E-03 0.166E-03 -.628E+02 -.188E+02 0.463E+02 0.698E+02 0.186E+02 -.499E+02 -.697E+01 0.309E+00 0.352E+01 -.230E-03 -.118E-04 0.147E-03 0.628E+02 -.188E+02 -.463E+02 -.698E+02 0.186E+02 0.499E+02 0.697E+01 0.309E+00 -.352E+01 0.230E-03 -.118E-04 -.147E-03 0.628E+02 0.188E+02 -.463E+02 -.698E+02 -.186E+02 0.499E+02 0.697E+01 -.309E+00 -.352E+01 0.230E-03 0.118E-04 -.147E-03 -.628E+02 0.188E+02 0.463E+02 0.698E+02 -.186E+02 -.499E+02 -.697E+01 -.309E+00 0.352E+01 -.230E-03 0.118E-04 0.147E-03 -.181E+02 -.454E+02 -.242E+02 0.193E+02 0.489E+02 0.311E+02 -.118E+01 -.352E+01 -.690E+01 -.373E-03 0.143E-04 0.827E-03 0.181E+02 -.454E+02 0.242E+02 -.193E+02 0.489E+02 -.311E+02 0.118E+01 -.352E+01 0.690E+01 0.373E-03 0.143E-04 -.827E-03 0.181E+02 0.454E+02 0.242E+02 -.193E+02 -.489E+02 -.311E+02 0.118E+01 0.352E+01 0.690E+01 0.373E-03 -.143E-04 -.827E-03 -.181E+02 0.454E+02 -.242E+02 0.193E+02 -.489E+02 0.311E+02 -.118E+01 0.352E+01 -.690E+01 -.373E-03 -.143E-04 0.827E-03 -.524E+02 0.273E+02 0.662E+02 0.580E+02 -.278E+02 -.724E+02 -.558E+01 0.470E+00 0.622E+01 -.291E-03 0.101E-02 0.144E-03 0.524E+02 0.273E+02 -.662E+02 -.580E+02 -.278E+02 0.724E+02 0.558E+01 0.470E+00 -.622E+01 0.291E-03 0.101E-02 -.144E-03 0.524E+02 -.273E+02 -.662E+02 -.580E+02 0.278E+02 0.724E+02 0.558E+01 -.470E+00 -.622E+01 0.291E-03 -.101E-02 -.144E-03 -.524E+02 -.273E+02 0.662E+02 0.580E+02 0.278E+02 -.724E+02 -.558E+01 -.470E+00 0.622E+01 -.291E-03 -.101E-02 0.144E-03 -.311E+02 0.494E+02 -.228E+02 0.338E+02 -.533E+02 0.291E+02 -.270E+01 0.391E+01 -.635E+01 0.500E-03 0.410E-03 -.402E-03 0.311E+02 0.494E+02 0.228E+02 -.338E+02 -.533E+02 -.291E+02 0.270E+01 0.391E+01 0.635E+01 -.500E-03 0.410E-03 0.402E-03 0.311E+02 -.494E+02 0.228E+02 -.338E+02 0.533E+02 -.291E+02 0.270E+01 -.391E+01 0.635E+01 -.500E-03 -.410E-03 0.402E-03 -.311E+02 -.494E+02 -.228E+02 0.338E+02 0.533E+02 0.291E+02 -.270E+01 -.391E+01 -.635E+01 0.500E-03 -.410E-03 -.402E-03 -.299E+01 0.802E+02 -.251E+01 0.374E+01 -.880E+02 0.185E+01 -.776E+00 0.769E+01 0.652E+00 0.100E-03 0.376E-03 0.489E-03 0.299E+01 0.802E+02 0.251E+01 -.374E+01 -.880E+02 -.185E+01 0.776E+00 0.769E+01 -.652E+00 -.100E-03 0.376E-03 -.489E-03 0.299E+01 -.802E+02 0.251E+01 -.374E+01 0.880E+02 -.185E+01 0.776E+00 -.769E+01 -.652E+00 -.100E-03 -.376E-03 -.489E-03 -.299E+01 -.802E+02 -.251E+01 0.374E+01 0.880E+02 0.185E+01 -.776E+00 -.769E+01 0.652E+00 0.100E-03 -.376E-03 0.489E-03 0.468E+02 -.105E+02 0.215E+02 -.536E+02 0.123E+02 -.253E+02 0.678E+01 -.178E+01 0.383E+01 0.106E-03 0.280E-04 0.889E-03 -.468E+02 -.105E+02 -.215E+02 0.536E+02 0.123E+02 0.253E+02 -.678E+01 -.178E+01 -.383E+01 -.106E-03 0.280E-04 -.889E-03 -.468E+02 0.105E+02 -.215E+02 0.536E+02 -.123E+02 0.253E+02 -.678E+01 0.178E+01 -.383E+01 -.106E-03 -.280E-04 -.889E-03 0.468E+02 0.105E+02 0.215E+02 -.536E+02 -.123E+02 -.253E+02 0.678E+01 0.178E+01 0.383E+01 0.106E-03 -.280E-04 0.889E-03 -.594E+02 -.643E-06 0.158E+02 0.665E+02 -.128E-05 -.183E+02 -.710E+01 0.424E-21 0.248E+01 -.100E-02 0.169E-07 -.639E-03 0.594E+02 0.643E-06 -.158E+02 -.665E+02 0.128E-05 0.183E+02 0.710E+01 -.424E-21 -.248E+01 0.100E-02 -.169E-07 0.639E-03 0.129E+02 -.373E-08 -.804E+02 -.133E+02 -.115E-06 0.887E+02 0.357E+00 0.000E+00 -.818E+01 -.327E-04 0.155E-07 -.210E-03 -.129E+02 0.373E-08 0.804E+02 0.133E+02 0.115E-06 -.887E+02 -.357E+00 0.000E+00 0.818E+01 0.327E-04 -.155E-07 0.210E-03 ----------------------------------------------------------------------------------------------- -.198E-09 0.228E-10 0.320E-09 0.254E-12 -.104E-12 -.171E-12 -.627E-14 -.355E-14 0.533E-14 0.858E-11 -.172E-10 -.463E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44682 -0.00000 3.87030 -0.010158 -0.000000 -0.009308 5.54541 -0.00000 5.49348 0.010158 -0.000000 0.009308 2.93485 -0.00000 8.89966 -0.004926 -0.000000 0.000078 16.05737 -0.00000 0.46412 0.004926 -0.000000 -0.000078 23.03467 4.93549 7.79819 -0.009568 -0.000893 -0.001826 15.88155 4.93549 1.33393 0.009568 -0.000893 0.001826 5.91955 3.09411 1.44976 0.009568 0.000893 0.001826 13.07267 3.09411 7.91402 -0.009568 0.000893 -0.001826 9.49611 -0.00000 4.68189 -0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51511 4.01480 4.73981 -0.000000 -0.000000 0.000000 14.47711 4.01480 4.62398 -0.000000 -0.000000 0.000000 19.73279 4.01589 2.13640 -0.026613 0.003914 0.009065 19.18344 4.01589 6.99572 0.026613 0.003914 -0.009065 9.22144 4.01371 7.11155 0.026613 -0.003914 -0.009065 9.77079 4.01371 2.25223 -0.026613 -0.003914 0.009065 21.35625 5.27521 4.71801 -0.000242 0.012872 -0.079107 17.55997 5.27521 4.41411 0.000242 0.012872 0.079107 7.59797 2.75439 4.52994 0.000242 -0.012872 0.079107 11.39425 2.75439 4.83384 -0.000242 -0.012872 -0.079107 17.06106 2.75381 9.27315 -0.019224 -0.039509 0.045595 21.85517 2.75381 -0.14103 0.019224 -0.039509 -0.045595 11.89317 5.27579 -0.02520 0.019224 0.039509 -0.045595 7.09906 5.27579 9.38898 -0.019224 0.039509 0.045595 3.91267 -0.00000 2.56006 -0.008375 -0.000000 0.008372 15.07956 -0.00000 6.80372 0.008375 -0.000000 -0.008372 2.27303 -0.00000 5.80570 -0.018958 -0.000000 0.002908 16.71920 -0.00000 3.55808 0.018958 -0.000000 -0.002908 23.44963 6.23414 1.00570 0.004793 0.001976 0.002424 15.46659 6.23414 8.12642 -0.004793 0.001976 -0.002424 5.50459 1.79547 8.24225 -0.004793 -0.001976 -0.002424 13.48763 1.79547 1.12153 0.004793 -0.001976 0.002424 20.46077 3.86421 8.57993 0.017121 -0.021683 0.047084 18.45546 3.86421 0.55219 -0.017121 -0.021683 -0.047084 8.49346 4.16539 0.66802 -0.017121 0.021683 -0.047084 10.49877 4.16539 8.69576 0.017121 0.021683 0.047084 20.95008 4.16963 3.82171 -0.007694 -0.007502 -0.001749 17.96615 4.16963 5.31041 0.007694 -0.007502 0.001749 8.00415 3.85997 5.42624 0.007694 0.007502 0.001749 10.98808 3.85997 3.93754 -0.007694 0.007502 -0.001749 20.77546 5.08487 6.06046 -0.008237 0.004552 0.037891 18.14077 5.08487 3.07166 0.008237 0.004552 -0.037891 8.17877 2.94473 3.18749 0.008237 -0.004552 -0.037891 10.81346 2.94473 6.17629 -0.008237 -0.004552 0.037891 20.91218 6.59030 4.13208 -0.023057 0.017149 -0.004435 18.00405 6.59030 5.00004 0.023057 0.017149 0.004435 8.04205 1.43930 5.11587 0.023057 -0.017149 0.004435 10.95018 1.43930 4.24791 -0.023057 -0.017149 -0.004435 20.40550 1.45107 8.87798 0.016669 0.054349 0.033648 18.51073 1.45107 0.25414 -0.016669 0.054349 -0.033648 8.54873 6.57853 0.36997 -0.016669 -0.054349 -0.033648 10.44350 6.57853 8.99381 0.016669 -0.054349 0.033648 21.31752 2.95558 1.23690 0.030597 0.000762 -0.036577 17.59871 2.95558 7.89522 -0.030597 0.000762 0.036577 7.63671 5.07402 8.01105 -0.030597 -0.000762 0.036577 11.35551 5.07402 1.35274 0.030597 -0.000762 -0.036577 22.84332 5.34836 4.81788 0.029846 -0.019436 0.017881 16.07290 5.34836 4.31424 -0.029846 -0.019436 -0.017881 6.11090 2.68124 4.43007 -0.029846 0.019436 -0.017881 12.88132 2.68124 4.93371 0.029846 0.019436 0.017881 3.40265 2.69431 0.10988 -0.076291 0.019904 0.012307 15.58957 2.69431 9.25391 0.076291 0.019904 -0.012307 25.55157 5.33529 9.13807 0.076291 -0.019904 -0.012307 13.36465 5.33529 -0.00596 -0.076291 -0.019904 0.012307 0.74796 -0.00000 1.93379 -0.007186 -0.000000 -0.005185 18.24426 -0.00000 7.42999 0.007186 -0.000000 0.005185 10.01275 -0.00000 6.64616 0.009335 -0.000000 -0.019012 8.97947 -0.00000 2.71762 -0.009335 -0.000000 0.019012 3.65482 2.74578 6.13372 0.005224 0.076065 -0.056444 15.33741 2.74578 3.23006 -0.005224 0.076065 0.056444 25.29941 5.28382 3.11423 -0.005224 -0.076065 0.056444 13.61682 5.28382 6.01789 0.005224 -0.076065 -0.056444 20.45455 5.84153 1.48648 0.000926 0.009329 0.019086 18.46167 5.84153 7.64563 -0.000926 0.009329 -0.019086 8.49967 2.18807 7.76147 -0.000926 -0.009329 -0.019086 10.49255 2.18807 1.60232 0.000926 -0.009329 0.019086 19.85510 2.19711 6.23460 0.025279 -0.017130 -0.031459 19.06113 2.19711 2.89751 -0.025279 -0.017130 0.031459 9.09912 5.83249 3.01335 -0.025279 0.017130 0.031459 9.89310 5.83249 6.35044 0.025279 0.017130 -0.031459 3.61110 2.99941 3.19904 -0.009304 0.027315 0.000827 15.38113 2.99941 6.16474 0.009304 0.027315 -0.000827 25.34313 5.03019 6.04891 0.009304 -0.027315 -0.000827 13.57310 5.03019 3.08321 -0.009304 -0.027315 0.000827 12.29485 -0.00000 7.92449 0.005657 -0.000000 -0.052238 6.69737 -0.00000 1.43929 -0.005657 -0.000000 0.052238 1.71180 -0.00000 2.12855 0.000619 -0.000000 -0.016323 17.28043 -0.00000 7.23523 -0.000619 -0.000000 0.016323 0.29700 -0.00000 2.79354 -0.013519 -0.000000 0.036753 18.69523 -0.00000 6.57024 0.013519 -0.000000 -0.036753 10.93079 -0.00000 7.03902 0.018115 -0.000000 0.018560 8.06144 -0.00000 2.32476 -0.018115 -0.000000 -0.018560 9.42258 -0.00000 7.41749 -0.013262 -0.000000 0.010918 9.56964 -0.00000 1.94629 0.013262 -0.000000 -0.010918 4.27504 2.45175 6.86604 0.036079 -0.031897 0.054346 14.71718 2.45175 2.49774 -0.036079 -0.031897 -0.054346 24.67919 5.57786 2.38191 -0.036079 0.031897 -0.054346 14.23704 5.57786 6.75021 0.036079 0.031897 0.054346 3.12684 1.93997 5.90239 -0.022596 -0.048799 -0.002158 15.86538 1.93997 3.46139 0.022596 -0.048799 0.002158 25.82738 6.08964 3.34556 0.022596 0.048799 0.002158 13.08884 6.08964 5.78656 -0.022596 0.048799 -0.002158 21.34829 5.80536 1.06323 0.000675 0.013548 0.010840 17.56793 5.80536 8.06889 -0.000675 0.013548 -0.010840 7.60593 2.22424 8.18472 -0.000675 -0.013548 -0.010840 11.38629 2.22424 1.17906 0.000675 -0.013548 0.010840 20.62596 6.28293 2.35505 0.006853 -0.010895 -0.035851 18.29027 6.28293 6.77706 -0.006853 -0.010895 0.035851 8.32827 1.74667 6.89290 -0.006853 0.010895 0.035851 10.66395 1.74667 2.47089 0.006853 0.010895 -0.035851 20.52272 2.13851 5.52572 -0.024048 0.010154 0.032679 18.39351 2.13851 3.60640 0.024048 0.010154 -0.032679 8.43151 5.89110 3.72223 0.024048 -0.010154 -0.032679 10.56072 5.89110 5.64155 -0.024048 -0.010154 0.032679 20.21509 1.70793 7.01371 0.003725 0.001343 -0.026370 18.70114 1.70793 2.11841 -0.003725 0.001343 0.026370 8.73914 6.32168 2.23424 -0.003725 -0.001343 0.026370 10.25309 6.32168 7.12954 0.003725 -0.001343 -0.026370 3.70133 2.01881 3.11007 0.002907 -0.032897 0.007188 15.29090 2.01881 6.25371 -0.002907 -0.032897 -0.007188 25.25290 6.01079 6.13788 -0.002907 0.032897 -0.007188 13.66333 6.01079 2.99424 0.002907 0.032897 0.007188 22.69529 3.20739 2.49234 0.006075 0.007689 0.008312 16.22094 3.20739 6.63978 -0.006075 0.007689 -0.008312 6.25893 4.82222 6.75561 -0.006075 -0.007689 -0.008312 12.73329 4.82222 2.60817 0.006075 -0.007689 0.008312 13.24044 -0.00000 7.62484 0.017305 -0.000000 -0.032575 5.75178 -0.00000 1.73894 -0.017305 -0.000000 0.032575 12.27935 -0.00000 8.90382 -0.035536 -0.000000 0.064560 6.71288 -0.00000 0.45996 0.035536 -0.000000 -0.064560 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8461946536 eV energy without entropy= -689.8461946536 energy(sigma->0) = -689.84619465 d Force =-0.2888458E-03[-0.235E-02, 0.177E-02] d Energy =-0.1953597E-03-0.935E-04 d Force = 0.7346239E+00[ 0.741E+00, 0.728E+00] d Ewald = 0.1172363E+01-0.438E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1525990E-02 (-0.1380840E+00) number of electron 560.0000009 magnetization augmentation part 35.0849279 magnetization free energy = -0.677553679314E+03 energy without entropy= -0.677553679314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2804062E-02 (-0.3111131E-02) number of electron 560.0000009 magnetization augmentation part 35.0830506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8136 0.8136 free energy = -0.677556483376E+03 energy without entropy= -0.677556483376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1315695E-03 (-0.5336898E-04) number of electron 560.0000009 magnetization augmentation part 35.0830876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 0.9955 1.8560 free energy = -0.677556351806E+03 energy without entropy= -0.677556351806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.4665181E-04 (-0.5792022E-04) number of electron 560.0000009 magnetization augmentation part 35.0832361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3205 2.1846 0.9231 0.8538 free energy = -0.677556305154E+03 energy without entropy= -0.677556305154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.8523348E-06 (-0.9347572E-05) number of electron 560.0000009 magnetization augmentation part 35.0832361 magnetization free energy = -0.677556304302E+03 energy without entropy= -0.677556304302E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5460 2 -35.5460 3 -35.1718 4 -35.1718 5 -35.0967 6 -35.0967 7 -35.0967 8 -35.0967 9 -39.1708 10 -39.2092 11 -39.1054 12 -39.1054 13 -39.0875 14 -39.0875 15 -39.0875 16 -39.0875 17 -95.1590 18 -95.1590 19 -95.1590 20 -95.1590 21 -94.8880 22 -94.8880 23 -94.8880 24 -94.8880 25 -93.8998 26 -93.8998 27 -93.3653 28 -93.3653 29 -93.2597 30 -93.2597 31 -93.2597 32 -93.2597 33 -74.4485 34 -74.4485 35 -74.4485 36 -74.4485 37 -74.6527 38 -74.6527 39 -74.6527 40 -74.6527 41 -74.6478 42 -74.6478 43 -74.6478 44 -74.6478 45 -74.8362 46 -74.8362 47 -74.8362 48 -74.8362 49 -74.6239 50 -74.6239 51 -74.6239 52 -74.6239 53 -74.5496 54 -74.5496 55 -74.5496 56 -74.5496 57 -74.7313 58 -74.7313 59 -74.7313 60 -74.7313 61 -74.2142 62 -74.2142 63 -74.2142 64 -74.2142 65 -75.2412 66 -75.2412 67 -74.9372 68 -74.9372 69 -75.1423 70 -75.1423 71 -75.1423 72 -75.1423 73 -74.8887 74 -74.8887 75 -74.8887 76 -74.8887 77 -75.3493 78 -75.3493 79 -75.3493 80 -75.3493 81 -75.1741 82 -75.1741 83 -75.1741 84 -75.1741 85 -75.0941 86 -75.0941 87 -38.7581 88 -38.7581 89 -39.1507 90 -39.1507 91 -38.0927 92 -38.0927 93 -39.0116 94 -39.0116 95 -38.3051 96 -38.3051 97 -38.3051 98 -38.3051 99 -38.6123 100 -38.6123 101 -38.6123 102 -38.6123 103 -38.2734 104 -38.2734 105 -38.2734 106 -38.2734 107 -38.5220 108 -38.5220 109 -38.5220 110 -38.5220 111 -39.1074 112 -39.1075 113 -39.1074 114 -39.1075 115 -38.7848 116 -38.7848 117 -38.7848 118 -38.7848 119 -38.6666 120 -38.6666 121 -38.6666 122 -38.6666 123 -38.5218 124 -38.5217 125 -38.5218 126 -38.5217 127 -38.6077 128 -38.6077 129 -38.7761 130 -38.7761 E-fermi : -0.2879 XC(G=0): -8.5125 alpha+bet : -7.6830 Fermi energy: -0.2879025417 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2618 2.00000 2 -28.2618 2.00000 3 -27.9053 2.00000 4 -27.9052 2.00000 5 -27.8250 2.00000 6 -27.8250 2.00000 7 -27.8189 2.00000 8 -27.8188 2.00000 9 -23.5800 2.00000 10 -23.5714 2.00000 11 -23.5152 2.00000 12 -23.5124 2.00000 13 -23.2775 2.00000 14 -23.2718 2.00000 15 -23.2173 2.00000 16 -23.2128 2.00000 17 -20.1153 2.00000 18 -20.0927 2.00000 19 -20.0485 2.00000 20 -20.0290 2.00000 21 -19.9699 2.00000 22 -19.9471 2.00000 23 -19.9396 2.00000 24 -19.9374 2.00000 25 -19.8791 2.00000 26 -19.8608 2.00000 27 -19.8443 2.00000 28 -19.8438 2.00000 29 -19.7589 2.00000 30 -19.7559 2.00000 31 -19.7129 2.00000 32 -19.7082 2.00000 33 -19.7057 2.00000 34 -19.6963 2.00000 35 -19.6870 2.00000 36 -19.6672 2.00000 37 -19.4470 2.00000 38 -19.4230 2.00000 39 -19.3971 2.00000 40 -19.3951 2.00000 41 -19.3430 2.00000 42 -19.3403 2.00000 43 -19.3273 2.00000 44 -19.3247 2.00000 45 -19.3046 2.00000 46 -19.2998 2.00000 47 -19.2526 2.00000 48 -19.2385 2.00000 49 -19.2174 2.00000 50 -19.1760 2.00000 51 -19.1260 2.00000 52 -19.1116 2.00000 53 -19.1075 2.00000 54 -19.0904 2.00000 55 -19.0483 2.00000 56 -19.0460 2.00000 57 -19.0408 2.00000 58 -19.0249 2.00000 59 -18.9877 2.00000 60 -18.9646 2.00000 61 -18.9298 2.00000 62 -18.9033 2.00000 63 -13.5499 2.00000 64 -13.5485 2.00000 65 -13.0041 2.00000 66 -12.9985 2.00000 67 -12.9446 2.00000 68 -12.9420 2.00000 69 -12.8704 2.00000 70 -12.8673 2.00000 71 -11.7625 2.00000 72 -11.7608 2.00000 73 -11.7600 2.00000 74 -11.7600 2.00000 75 -11.7359 2.00000 76 -11.7358 2.00000 77 -11.4399 2.00000 78 -11.4348 2.00000 79 -11.4105 2.00000 80 -11.4103 2.00000 81 -11.4046 2.00000 82 -11.4031 2.00000 83 -11.3904 2.00000 84 -11.3898 2.00000 85 -11.3659 2.00000 86 -11.3639 2.00000 87 -11.3382 2.00000 88 -11.3340 2.00000 89 -11.3117 2.00000 90 -11.3088 2.00000 91 -11.3082 2.00000 92 -11.3067 2.00000 93 -11.2968 2.00000 94 -11.2946 2.00000 95 -9.6232 2.00000 96 -9.4567 2.00000 97 -9.4178 2.00000 98 -9.2774 2.00000 99 -9.2530 2.00000 100 -9.0426 2.00000 101 -9.0328 2.00000 102 -8.8824 2.00000 103 -8.1625 2.00000 104 -8.0383 2.00000 105 -7.9534 2.00000 106 -7.9029 2.00000 107 -7.8943 2.00000 108 -7.8693 2.00000 109 -7.7996 2.00000 110 -7.7970 2.00000 111 -7.7668 2.00000 112 -7.6910 2.00000 113 -7.6855 2.00000 114 -7.6610 2.00000 115 -7.6400 2.00000 116 -7.6077 2.00000 117 -7.5864 2.00000 118 -7.5552 2.00000 119 -7.5149 2.00000 120 -7.5082 2.00000 121 -7.4399 2.00000 122 -7.3575 2.00000 123 -7.3510 2.00000 124 -7.2437 2.00000 125 -7.1624 2.00000 126 -7.1576 2.00000 127 -7.1268 2.00000 128 -7.0512 2.00000 129 -6.9460 2.00000 130 -6.9052 2.00000 131 -6.8113 2.00000 132 -6.8049 2.00000 133 -6.7668 2.00000 134 -6.7517 2.00000 135 -6.7046 2.00000 136 -6.6661 2.00000 137 -6.5579 2.00000 138 -6.5457 2.00000 139 -6.5453 2.00000 140 -6.4272 2.00000 141 -6.4075 2.00000 142 -6.4021 2.00000 143 -6.2778 2.00000 144 -6.2699 2.00000 145 -6.1189 2.00000 146 -6.1153 2.00000 147 -5.9300 2.00000 148 -5.8896 2.00000 149 -5.5380 2.00000 150 -5.5013 2.00000 151 -5.3678 2.00000 152 -5.3515 2.00000 153 -5.1392 2.00000 154 -5.0910 2.00000 155 -5.0750 2.00000 156 -5.0150 2.00000 157 -5.0133 2.00000 158 -4.8502 2.00000 159 -4.7489 2.00000 160 -4.7321 2.00000 161 -4.7251 2.00000 162 -4.6155 2.00000 163 -4.6141 2.00000 164 -4.5668 2.00000 165 -4.5119 2.00000 166 -4.4878 2.00000 167 -4.3290 2.00000 168 -4.3142 2.00000 169 -3.9766 2.00000 170 -3.8868 2.00000 171 -3.8524 2.00000 172 -3.8163 2.00000 173 -3.7844 2.00000 174 -3.7596 2.00000 175 -3.6832 2.00000 176 -3.6586 2.00000 177 -3.6428 2.00000 178 -3.6075 2.00000 179 -3.5699 2.00000 180 -3.5197 2.00000 181 -3.4333 2.00000 182 -3.4255 2.00000 183 -3.4211 2.00000 184 -3.4036 2.00000 185 -3.3680 2.00000 186 -3.3486 2.00000 187 -3.3226 2.00000 188 -3.2920 2.00000 189 -3.2891 2.00000 190 -3.2639 2.00000 191 -3.2065 2.00000 192 -3.1634 2.00000 193 -3.1447 2.00000 194 -3.1208 2.00000 195 -3.0870 2.00000 196 -3.0136 2.00000 197 -3.0047 2.00000 198 -2.9928 2.00000 199 -2.9741 2.00000 200 -2.9200 2.00000 201 -2.9053 2.00000 202 -2.8307 2.00000 203 -2.7756 2.00000 204 -2.7644 2.00000 205 -2.7571 2.00000 206 -2.7215 2.00000 207 -2.7062 2.00000 208 -2.6919 2.00000 209 -2.5792 2.00000 210 -2.5614 2.00000 211 -2.4770 2.00000 212 -2.4431 2.00000 213 -2.4406 2.00000 214 -2.4296 2.00000 215 -2.3582 2.00000 216 -2.3577 2.00000 217 -2.3447 2.00000 218 -2.2811 2.00000 219 -2.2626 2.00000 220 -2.1899 2.00000 221 -2.1185 2.00000 222 -2.1097 2.00000 223 -2.1032 2.00000 224 -1.9804 2.00000 225 -1.9788 2.00000 226 -1.9640 2.00000 227 -1.9456 2.00000 228 -1.9321 2.00000 229 -1.7172 2.00000 230 -1.7169 2.00000 231 -1.7145 2.00000 232 -1.6924 2.00000 233 -1.6598 2.00000 234 -1.6574 2.00000 235 -1.5967 2.00000 236 -1.5602 2.00000 237 -1.4665 2.00000 238 -1.4611 2.00000 239 -1.4517 2.00000 240 -1.3759 2.00000 241 -1.3443 2.00000 242 -1.3428 2.00000 243 -1.3322 2.00000 244 -1.3285 2.00000 245 -1.3027 2.00000 246 -1.2571 2.00000 247 -1.2512 2.00000 248 -1.2295 2.00000 249 -1.2290 2.00000 250 -1.2048 2.00000 251 -1.1683 2.00000 252 -1.1392 2.00000 253 -1.1386 2.00000 254 -1.1093 2.00000 255 -1.1080 2.00000 256 -1.0922 2.00000 257 -1.0743 2.00000 258 -1.0657 2.00000 259 -1.0521 2.00000 260 -1.0423 2.00000 261 -1.0235 2.00000 262 -1.0179 2.00000 263 -1.0119 2.00000 264 -1.0077 2.00000 265 -1.0026 2.00000 266 -0.9871 2.00000 267 -0.9342 2.00000 268 -0.9282 2.00000 269 -0.9034 2.00000 270 -0.8882 2.00000 271 -0.8441 2.00000 272 -0.8433 2.00000 273 -0.8409 2.00000 274 -0.8128 2.00000 275 -0.7398 2.00000 276 -0.7352 2.00000 277 -0.7346 2.00000 278 -0.7274 2.00000 279 -0.5286 2.00000 280 -0.5190 2.00000 281 4.4168 0.00000 282 5.5490 0.00000 283 5.7305 0.00000 284 6.0338 0.00000 285 6.1539 0.00000 286 6.3139 0.00000 287 6.3754 0.00000 288 6.4369 0.00000 289 6.5808 0.00000 290 6.6756 0.00000 291 6.7813 0.00000 292 6.8736 0.00000 293 6.9426 0.00000 294 6.9629 0.00000 295 7.1094 0.00000 296 7.1196 0.00000 297 7.1504 0.00000 298 7.2117 0.00000 299 7.3477 0.00000 300 7.4322 0.00000 301 7.4397 0.00000 302 7.4497 0.00000 303 7.5277 0.00000 304 7.5316 0.00000 305 7.5500 0.00000 306 7.5802 0.00000 307 7.5806 0.00000 308 7.6847 0.00000 309 7.7246 0.00000 310 7.7405 0.00000 311 7.7807 0.00000 312 7.7902 0.00000 313 7.8115 0.00000 314 7.9001 0.00000 315 7.9006 0.00000 316 7.9128 0.00000 317 7.9499 0.00000 318 7.9574 0.00000 319 7.9771 0.00000 320 8.0208 0.00000 321 8.0337 0.00000 322 8.0663 0.00000 323 8.0997 0.00000 324 8.1709 0.00000 325 8.2174 0.00000 326 8.2236 0.00000 327 8.2260 0.00000 328 8.2605 0.00000 329 8.3277 0.00000 330 8.3629 0.00000 331 8.4081 0.00000 332 8.4422 0.00000 333 8.4559 0.00000 334 8.4617 0.00000 335 8.4872 0.00000 336 8.5302 0.00000 337 8.5466 0.00000 338 8.5617 0.00000 339 8.6654 0.00000 340 8.6815 0.00000 341 8.6822 0.00000 342 8.7087 0.00000 343 8.7299 0.00000 344 8.7475 0.00000 345 8.7525 0.00000 346 8.8168 0.00000 347 8.8466 0.00000 348 8.8862 0.00000 349 8.9007 0.00000 350 8.9803 0.00000 351 8.9949 0.00000 352 9.0029 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2618 2.00000 2 -28.2618 2.00000 3 -27.9052 2.00000 4 -27.9052 2.00000 5 -27.8250 2.00000 6 -27.8250 2.00000 7 -27.8189 2.00000 8 -27.8189 2.00000 9 -23.5792 2.00000 10 -23.5721 2.00000 11 -23.5160 2.00000 12 -23.5116 2.00000 13 -23.2779 2.00000 14 -23.2714 2.00000 15 -23.2169 2.00000 16 -23.2133 2.00000 17 -20.1152 2.00000 18 -20.0922 2.00000 19 -20.0488 2.00000 20 -20.0303 2.00000 21 -19.9674 2.00000 22 -19.9458 2.00000 23 -19.9408 2.00000 24 -19.9384 2.00000 25 -19.8798 2.00000 26 -19.8610 2.00000 27 -19.8447 2.00000 28 -19.8437 2.00000 29 -19.7575 2.00000 30 -19.7572 2.00000 31 -19.7176 2.00000 32 -19.7069 2.00000 33 -19.6984 2.00000 34 -19.6972 2.00000 35 -19.6901 2.00000 36 -19.6667 2.00000 37 -19.4453 2.00000 38 -19.4232 2.00000 39 -19.3975 2.00000 40 -19.3969 2.00000 41 -19.3466 2.00000 42 -19.3373 2.00000 43 -19.3266 2.00000 44 -19.3255 2.00000 45 -19.3048 2.00000 46 -19.2972 2.00000 47 -19.2592 2.00000 48 -19.2352 2.00000 49 -19.2104 2.00000 50 -19.1812 2.00000 51 -19.1249 2.00000 52 -19.1117 2.00000 53 -19.1072 2.00000 54 -19.0912 2.00000 55 -19.0482 2.00000 56 -19.0461 2.00000 57 -19.0413 2.00000 58 -19.0242 2.00000 59 -18.9877 2.00000 60 -18.9644 2.00000 61 -18.9298 2.00000 62 -18.9036 2.00000 63 -13.5492 2.00000 64 -13.5492 2.00000 65 -13.0016 2.00000 66 -13.0011 2.00000 67 -12.9435 2.00000 68 -12.9431 2.00000 69 -12.8689 2.00000 70 -12.8685 2.00000 71 -11.7620 2.00000 72 -11.7614 2.00000 73 -11.7602 2.00000 74 -11.7598 2.00000 75 -11.7359 2.00000 76 -11.7358 2.00000 77 -11.4379 2.00000 78 -11.4377 2.00000 79 -11.4116 2.00000 80 -11.4115 2.00000 81 -11.4012 2.00000 82 -11.4010 2.00000 83 -11.3921 2.00000 84 -11.3915 2.00000 85 -11.3647 2.00000 86 -11.3647 2.00000 87 -11.3360 2.00000 88 -11.3359 2.00000 89 -11.3105 2.00000 90 -11.3101 2.00000 91 -11.3079 2.00000 92 -11.3077 2.00000 93 -11.2956 2.00000 94 -11.2956 2.00000 95 -9.6110 2.00000 96 -9.4895 2.00000 97 -9.4020 2.00000 98 -9.2901 2.00000 99 -9.2122 2.00000 100 -9.0948 2.00000 101 -8.9992 2.00000 102 -8.8889 2.00000 103 -8.1538 2.00000 104 -8.0396 2.00000 105 -7.9882 2.00000 106 -7.8945 2.00000 107 -7.8775 2.00000 108 -7.8642 2.00000 109 -7.8018 2.00000 110 -7.7993 2.00000 111 -7.7412 2.00000 112 -7.7403 2.00000 113 -7.6444 2.00000 114 -7.6428 2.00000 115 -7.6361 2.00000 116 -7.6278 2.00000 117 -7.5768 2.00000 118 -7.5720 2.00000 119 -7.5146 2.00000 120 -7.5073 2.00000 121 -7.4287 2.00000 122 -7.3738 2.00000 123 -7.3118 2.00000 124 -7.2567 2.00000 125 -7.1865 2.00000 126 -7.1532 2.00000 127 -7.1312 2.00000 128 -7.1263 2.00000 129 -6.8916 2.00000 130 -6.8759 2.00000 131 -6.8401 2.00000 132 -6.8054 2.00000 133 -6.7597 2.00000 134 -6.7134 2.00000 135 -6.7052 2.00000 136 -6.6636 2.00000 137 -6.5994 2.00000 138 -6.5614 2.00000 139 -6.5251 2.00000 140 -6.4214 2.00000 141 -6.4115 2.00000 142 -6.4051 2.00000 143 -6.2738 2.00000 144 -6.2718 2.00000 145 -6.1252 2.00000 146 -6.1069 2.00000 147 -5.9219 2.00000 148 -5.8981 2.00000 149 -5.5262 2.00000 150 -5.5089 2.00000 151 -5.3877 2.00000 152 -5.3480 2.00000 153 -5.1177 2.00000 154 -5.1017 2.00000 155 -5.0787 2.00000 156 -5.0279 2.00000 157 -4.9373 2.00000 158 -4.9080 2.00000 159 -4.7534 2.00000 160 -4.7475 2.00000 161 -4.6594 2.00000 162 -4.6373 2.00000 163 -4.6039 2.00000 164 -4.5839 2.00000 165 -4.5132 2.00000 166 -4.5035 2.00000 167 -4.3365 2.00000 168 -4.3109 2.00000 169 -3.9860 2.00000 170 -3.9003 2.00000 171 -3.8322 2.00000 172 -3.8141 2.00000 173 -3.7819 2.00000 174 -3.7525 2.00000 175 -3.7013 2.00000 176 -3.6947 2.00000 177 -3.6073 2.00000 178 -3.6021 2.00000 179 -3.5751 2.00000 180 -3.5422 2.00000 181 -3.4313 2.00000 182 -3.4261 2.00000 183 -3.4043 2.00000 184 -3.3915 2.00000 185 -3.3491 2.00000 186 -3.3463 2.00000 187 -3.3258 2.00000 188 -3.3177 2.00000 189 -3.2772 2.00000 190 -3.2629 2.00000 191 -3.2169 2.00000 192 -3.1425 2.00000 193 -3.1364 2.00000 194 -3.1090 2.00000 195 -3.0842 2.00000 196 -3.0526 2.00000 197 -3.0458 2.00000 198 -2.9991 2.00000 199 -2.9541 2.00000 200 -2.8977 2.00000 201 -2.8678 2.00000 202 -2.8568 2.00000 203 -2.7633 2.00000 204 -2.7629 2.00000 205 -2.7402 2.00000 206 -2.7264 2.00000 207 -2.7116 2.00000 208 -2.6958 2.00000 209 -2.5878 2.00000 210 -2.5555 2.00000 211 -2.4679 2.00000 212 -2.4650 2.00000 213 -2.4139 2.00000 214 -2.4094 2.00000 215 -2.3704 2.00000 216 -2.3540 2.00000 217 -2.3486 2.00000 218 -2.3219 2.00000 219 -2.2685 2.00000 220 -2.1636 2.00000 221 -2.1281 2.00000 222 -2.1046 2.00000 223 -2.0956 2.00000 224 -1.9880 2.00000 225 -1.9834 2.00000 226 -1.9576 2.00000 227 -1.9541 2.00000 228 -1.9384 2.00000 229 -1.7174 2.00000 230 -1.7146 2.00000 231 -1.6991 2.00000 232 -1.6842 2.00000 233 -1.6759 2.00000 234 -1.6314 2.00000 235 -1.5841 2.00000 236 -1.5810 2.00000 237 -1.4815 2.00000 238 -1.4781 2.00000 239 -1.4349 2.00000 240 -1.3694 2.00000 241 -1.3670 2.00000 242 -1.3441 2.00000 243 -1.3155 2.00000 244 -1.3135 2.00000 245 -1.2973 2.00000 246 -1.2672 2.00000 247 -1.2612 2.00000 248 -1.2481 2.00000 249 -1.2189 2.00000 250 -1.1867 2.00000 251 -1.1774 2.00000 252 -1.1464 2.00000 253 -1.1393 2.00000 254 -1.1361 2.00000 255 -1.1021 2.00000 256 -1.1010 2.00000 257 -1.0865 2.00000 258 -1.0532 2.00000 259 -1.0418 2.00000 260 -1.0319 2.00000 261 -1.0281 2.00000 262 -1.0111 2.00000 263 -1.0018 2.00000 264 -0.9977 2.00000 265 -0.9772 2.00000 266 -0.9614 2.00000 267 -0.9524 2.00000 268 -0.9384 2.00000 269 -0.9140 2.00000 270 -0.8984 2.00000 271 -0.8773 2.00000 272 -0.8444 2.00000 273 -0.8427 2.00000 274 -0.8080 2.00000 275 -0.7549 2.00000 276 -0.7419 2.00000 277 -0.7296 2.00000 278 -0.6867 2.00000 279 -0.5374 2.00000 280 -0.5268 2.00000 281 4.7655 0.00000 282 4.9289 0.00000 283 5.8429 0.00000 284 5.9118 0.00000 285 6.1843 0.00000 286 6.3701 0.00000 287 6.3949 0.00000 288 6.4881 0.00000 289 6.6407 0.00000 290 6.7488 0.00000 291 6.8785 0.00000 292 6.9645 0.00000 293 7.0136 0.00000 294 7.0334 0.00000 295 7.0397 0.00000 296 7.1742 0.00000 297 7.1819 0.00000 298 7.2915 0.00000 299 7.3043 0.00000 300 7.3114 0.00000 301 7.3816 0.00000 302 7.3982 0.00000 303 7.4957 0.00000 304 7.5455 0.00000 305 7.5608 0.00000 306 7.6045 0.00000 307 7.6410 0.00000 308 7.6448 0.00000 309 7.6679 0.00000 310 7.7190 0.00000 311 7.7387 0.00000 312 7.7659 0.00000 313 7.7908 0.00000 314 7.8127 0.00000 315 7.8499 0.00000 316 7.9025 0.00000 317 7.9200 0.00000 318 7.9747 0.00000 319 7.9889 0.00000 320 8.0146 0.00000 321 8.0502 0.00000 322 8.1082 0.00000 323 8.1100 0.00000 324 8.1590 0.00000 325 8.2199 0.00000 326 8.2259 0.00000 327 8.2482 0.00000 328 8.2716 0.00000 329 8.3235 0.00000 330 8.3353 0.00000 331 8.3356 0.00000 332 8.3917 0.00000 333 8.4319 0.00000 334 8.4681 0.00000 335 8.5130 0.00000 336 8.5531 0.00000 337 8.5535 0.00000 338 8.6043 0.00000 339 8.6302 0.00000 340 8.6860 0.00000 341 8.7048 0.00000 342 8.7122 0.00000 343 8.7293 0.00000 344 8.7523 0.00000 345 8.7683 0.00000 346 8.8088 0.00000 347 8.8780 0.00000 348 8.9094 0.00000 349 8.9147 0.00000 350 8.9487 0.00000 351 8.9716 0.00000 352 9.0043 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2618 2.00000 2 -28.2618 2.00000 3 -27.9053 2.00000 4 -27.9052 2.00000 5 -27.8250 2.00000 6 -27.8250 2.00000 7 -27.8189 2.00000 8 -27.8188 2.00000 9 -23.5785 2.00000 10 -23.5728 2.00000 11 -23.5168 2.00000 12 -23.5108 2.00000 13 -23.2783 2.00000 14 -23.2710 2.00000 15 -23.2165 2.00000 16 -23.2137 2.00000 17 -20.1155 2.00000 18 -20.0924 2.00000 19 -20.0483 2.00000 20 -20.0292 2.00000 21 -19.9650 2.00000 22 -19.9468 2.00000 23 -19.9414 2.00000 24 -19.9402 2.00000 25 -19.8807 2.00000 26 -19.8599 2.00000 27 -19.8467 2.00000 28 -19.8423 2.00000 29 -19.7586 2.00000 30 -19.7558 2.00000 31 -19.7202 2.00000 32 -19.7024 2.00000 33 -19.6982 2.00000 34 -19.6964 2.00000 35 -19.6934 2.00000 36 -19.6661 2.00000 37 -19.4439 2.00000 38 -19.4234 2.00000 39 -19.3984 2.00000 40 -19.3976 2.00000 41 -19.3507 2.00000 42 -19.3356 2.00000 43 -19.3261 2.00000 44 -19.3238 2.00000 45 -19.3052 2.00000 46 -19.2953 2.00000 47 -19.2654 2.00000 48 -19.2282 2.00000 49 -19.2062 2.00000 50 -19.1871 2.00000 51 -19.1259 2.00000 52 -19.1119 2.00000 53 -19.1066 2.00000 54 -19.0909 2.00000 55 -19.0480 2.00000 56 -19.0462 2.00000 57 -19.0420 2.00000 58 -19.0234 2.00000 59 -18.9878 2.00000 60 -18.9642 2.00000 61 -18.9297 2.00000 62 -18.9038 2.00000 63 -13.5498 2.00000 64 -13.5486 2.00000 65 -13.0038 2.00000 66 -12.9989 2.00000 67 -12.9441 2.00000 68 -12.9422 2.00000 69 -12.8706 2.00000 70 -12.8668 2.00000 71 -11.7619 2.00000 72 -11.7614 2.00000 73 -11.7605 2.00000 74 -11.7597 2.00000 75 -11.7360 2.00000 76 -11.7357 2.00000 77 -11.4397 2.00000 78 -11.4351 2.00000 79 -11.4109 2.00000 80 -11.4100 2.00000 81 -11.4052 2.00000 82 -11.4025 2.00000 83 -11.3907 2.00000 84 -11.3899 2.00000 85 -11.3656 2.00000 86 -11.3647 2.00000 87 -11.3383 2.00000 88 -11.3338 2.00000 89 -11.3121 2.00000 90 -11.3089 2.00000 91 -11.3082 2.00000 92 -11.3063 2.00000 93 -11.2969 2.00000 94 -11.2947 2.00000 95 -9.6233 2.00000 96 -9.4507 2.00000 97 -9.4089 2.00000 98 -9.2678 2.00000 99 -9.2534 2.00000 100 -9.0763 2.00000 101 -9.0637 2.00000 102 -8.8383 2.00000 103 -8.1556 2.00000 104 -8.0454 2.00000 105 -7.9690 2.00000 106 -7.9141 2.00000 107 -7.8872 2.00000 108 -7.8625 2.00000 109 -7.8148 2.00000 110 -7.7995 2.00000 111 -7.7611 2.00000 112 -7.6675 2.00000 113 -7.6606 2.00000 114 -7.6522 2.00000 115 -7.6474 2.00000 116 -7.6101 2.00000 117 -7.5803 2.00000 118 -7.5646 2.00000 119 -7.5128 2.00000 120 -7.4901 2.00000 121 -7.4253 2.00000 122 -7.3997 2.00000 123 -7.3559 2.00000 124 -7.2618 2.00000 125 -7.1560 2.00000 126 -7.1480 2.00000 127 -7.1331 2.00000 128 -7.0656 2.00000 129 -6.9828 2.00000 130 -6.9141 2.00000 131 -6.7762 2.00000 132 -6.7739 2.00000 133 -6.7679 2.00000 134 -6.7193 2.00000 135 -6.6846 2.00000 136 -6.6802 2.00000 137 -6.6094 2.00000 138 -6.5704 2.00000 139 -6.5278 2.00000 140 -6.4143 2.00000 141 -6.4120 2.00000 142 -6.3976 2.00000 143 -6.2823 2.00000 144 -6.2660 2.00000 145 -6.1348 2.00000 146 -6.0953 2.00000 147 -5.9141 2.00000 148 -5.9068 2.00000 149 -5.5576 2.00000 150 -5.4579 2.00000 151 -5.4095 2.00000 152 -5.3445 2.00000 153 -5.1354 2.00000 154 -5.1122 2.00000 155 -5.0358 2.00000 156 -5.0345 2.00000 157 -4.9646 2.00000 158 -4.8611 2.00000 159 -4.7947 2.00000 160 -4.7412 2.00000 161 -4.6735 2.00000 162 -4.6262 2.00000 163 -4.6104 2.00000 164 -4.5531 2.00000 165 -4.5240 2.00000 166 -4.5111 2.00000 167 -4.3409 2.00000 168 -4.3085 2.00000 169 -4.0010 2.00000 170 -3.8798 2.00000 171 -3.8531 2.00000 172 -3.8129 2.00000 173 -3.7771 2.00000 174 -3.7695 2.00000 175 -3.6850 2.00000 176 -3.6548 2.00000 177 -3.6399 2.00000 178 -3.5891 2.00000 179 -3.5651 2.00000 180 -3.5572 2.00000 181 -3.4603 2.00000 182 -3.4243 2.00000 183 -3.4059 2.00000 184 -3.3911 2.00000 185 -3.3581 2.00000 186 -3.3382 2.00000 187 -3.3224 2.00000 188 -3.3055 2.00000 189 -3.2719 2.00000 190 -3.2554 2.00000 191 -3.2163 2.00000 192 -3.1755 2.00000 193 -3.1450 2.00000 194 -3.1039 2.00000 195 -3.0703 2.00000 196 -3.0418 2.00000 197 -3.0251 2.00000 198 -2.9792 2.00000 199 -2.9666 2.00000 200 -2.8946 2.00000 201 -2.8802 2.00000 202 -2.8279 2.00000 203 -2.7708 2.00000 204 -2.7629 2.00000 205 -2.7620 2.00000 206 -2.7257 2.00000 207 -2.7180 2.00000 208 -2.6821 2.00000 209 -2.5991 2.00000 210 -2.5498 2.00000 211 -2.4943 2.00000 212 -2.4516 2.00000 213 -2.4033 2.00000 214 -2.4005 2.00000 215 -2.3890 2.00000 216 -2.3546 2.00000 217 -2.3524 2.00000 218 -2.2680 2.00000 219 -2.2542 2.00000 220 -2.2051 2.00000 221 -2.1134 2.00000 222 -2.1087 2.00000 223 -2.1023 2.00000 224 -1.9945 2.00000 225 -1.9911 2.00000 226 -1.9778 2.00000 227 -1.9498 2.00000 228 -1.9328 2.00000 229 -1.7148 2.00000 230 -1.7074 2.00000 231 -1.7016 2.00000 232 -1.6860 2.00000 233 -1.6788 2.00000 234 -1.6308 2.00000 235 -1.5826 2.00000 236 -1.5778 2.00000 237 -1.4726 2.00000 238 -1.4642 2.00000 239 -1.4601 2.00000 240 -1.3940 2.00000 241 -1.3726 2.00000 242 -1.3285 2.00000 243 -1.3276 2.00000 244 -1.3228 2.00000 245 -1.2894 2.00000 246 -1.2838 2.00000 247 -1.2370 2.00000 248 -1.2255 2.00000 249 -1.2219 2.00000 250 -1.1929 2.00000 251 -1.1761 2.00000 252 -1.1500 2.00000 253 -1.1474 2.00000 254 -1.1284 2.00000 255 -1.0957 2.00000 256 -1.0791 2.00000 257 -1.0766 2.00000 258 -1.0704 2.00000 259 -1.0487 2.00000 260 -1.0466 2.00000 261 -1.0403 2.00000 262 -1.0337 2.00000 263 -0.9886 2.00000 264 -0.9815 2.00000 265 -0.9739 2.00000 266 -0.9615 2.00000 267 -0.9579 2.00000 268 -0.9240 2.00000 269 -0.8994 2.00000 270 -0.8873 2.00000 271 -0.8835 2.00000 272 -0.8690 2.00000 273 -0.8444 2.00000 274 -0.8089 2.00000 275 -0.7509 2.00000 276 -0.7484 2.00000 277 -0.7281 2.00000 278 -0.6932 2.00000 279 -0.5345 2.00000 280 -0.5202 2.00000 281 4.9545 0.00000 282 5.1226 0.00000 283 5.2059 0.00000 284 5.7220 0.00000 285 6.3100 0.00000 286 6.3721 0.00000 287 6.5909 0.00000 288 6.6567 0.00000 289 6.7471 0.00000 290 6.8279 0.00000 291 6.8448 0.00000 292 6.8920 0.00000 293 7.0121 0.00000 294 7.1129 0.00000 295 7.1188 0.00000 296 7.1314 0.00000 297 7.1636 0.00000 298 7.2281 0.00000 299 7.2494 0.00000 300 7.2959 0.00000 301 7.3503 0.00000 302 7.4904 0.00000 303 7.5144 0.00000 304 7.5419 0.00000 305 7.5965 0.00000 306 7.6236 0.00000 307 7.6371 0.00000 308 7.6552 0.00000 309 7.6691 0.00000 310 7.6872 0.00000 311 7.7594 0.00000 312 7.7698 0.00000 313 7.7836 0.00000 314 7.8253 0.00000 315 7.8352 0.00000 316 7.8751 0.00000 317 7.9016 0.00000 318 7.9067 0.00000 319 7.9096 0.00000 320 8.0131 0.00000 321 8.0196 0.00000 322 8.0604 0.00000 323 8.1558 0.00000 324 8.2026 0.00000 325 8.2057 0.00000 326 8.2253 0.00000 327 8.2516 0.00000 328 8.2576 0.00000 329 8.3583 0.00000 330 8.3775 0.00000 331 8.4004 0.00000 332 8.4409 0.00000 333 8.4543 0.00000 334 8.4924 0.00000 335 8.5013 0.00000 336 8.5039 0.00000 337 8.5392 0.00000 338 8.5495 0.00000 339 8.6089 0.00000 340 8.6126 0.00000 341 8.6587 0.00000 342 8.6607 0.00000 343 8.6933 0.00000 344 8.7950 0.00000 345 8.7974 0.00000 346 8.8011 0.00000 347 8.8123 0.00000 348 8.8351 0.00000 349 8.8742 0.00000 350 8.9498 0.00000 351 8.9648 0.00000 352 8.9692 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2618 2.00000 2 -28.2618 2.00000 3 -27.9053 2.00000 4 -27.9052 2.00000 5 -27.8250 2.00000 6 -27.8250 2.00000 7 -27.8189 2.00000 8 -27.8189 2.00000 9 -23.5797 2.00000 10 -23.5711 2.00000 11 -23.5151 2.00000 12 -23.5123 2.00000 13 -23.2778 2.00000 14 -23.2721 2.00000 15 -23.2175 2.00000 16 -23.2130 2.00000 17 -20.1203 2.00000 18 -20.0894 2.00000 19 -20.0636 2.00000 20 -20.0144 2.00000 21 -19.9660 2.00000 22 -19.9521 2.00000 23 -19.9359 2.00000 24 -19.9355 2.00000 25 -19.8737 2.00000 26 -19.8672 2.00000 27 -19.8432 2.00000 28 -19.8415 2.00000 29 -19.7585 2.00000 30 -19.7557 2.00000 31 -19.7176 2.00000 32 -19.7132 2.00000 33 -19.7058 2.00000 34 -19.6952 2.00000 35 -19.6947 2.00000 36 -19.6553 2.00000 37 -19.4406 2.00000 38 -19.4254 2.00000 39 -19.3973 2.00000 40 -19.3942 2.00000 41 -19.3434 2.00000 42 -19.3407 2.00000 43 -19.3274 2.00000 44 -19.3254 2.00000 45 -19.3036 2.00000 46 -19.2948 2.00000 47 -19.2530 2.00000 48 -19.2364 2.00000 49 -19.2201 2.00000 50 -19.1789 2.00000 51 -19.1242 2.00000 52 -19.1147 2.00000 53 -19.1088 2.00000 54 -19.0910 2.00000 55 -19.0495 2.00000 56 -19.0493 2.00000 57 -19.0409 2.00000 58 -19.0248 2.00000 59 -18.9871 2.00000 60 -18.9640 2.00000 61 -18.9299 2.00000 62 -18.9036 2.00000 63 -13.5518 2.00000 64 -13.5513 2.00000 65 -13.0056 2.00000 66 -13.0003 2.00000 67 -12.9367 2.00000 68 -12.9356 2.00000 69 -12.8708 2.00000 70 -12.8662 2.00000 71 -11.7626 2.00000 72 -11.7611 2.00000 73 -11.7610 2.00000 74 -11.7604 2.00000 75 -11.7382 2.00000 76 -11.7376 2.00000 77 -11.4402 2.00000 78 -11.4352 2.00000 79 -11.4109 2.00000 80 -11.4106 2.00000 81 -11.4051 2.00000 82 -11.4030 2.00000 83 -11.3910 2.00000 84 -11.3907 2.00000 85 -11.3658 2.00000 86 -11.3639 2.00000 87 -11.3384 2.00000 88 -11.3339 2.00000 89 -11.3109 2.00000 90 -11.3093 2.00000 91 -11.3088 2.00000 92 -11.3068 2.00000 93 -11.2972 2.00000 94 -11.2945 2.00000 95 -9.5782 2.00000 96 -9.3944 2.00000 97 -9.3714 2.00000 98 -9.3160 2.00000 99 -9.2023 2.00000 100 -9.1172 2.00000 101 -9.0992 2.00000 102 -8.9410 2.00000 103 -8.1191 2.00000 104 -8.0992 2.00000 105 -8.0315 2.00000 106 -7.9009 2.00000 107 -7.8893 2.00000 108 -7.8699 2.00000 109 -7.7983 2.00000 110 -7.7666 2.00000 111 -7.7587 2.00000 112 -7.6997 2.00000 113 -7.6779 2.00000 114 -7.6593 2.00000 115 -7.6481 2.00000 116 -7.6075 2.00000 117 -7.5853 2.00000 118 -7.5422 2.00000 119 -7.4947 2.00000 120 -7.4933 2.00000 121 -7.4621 2.00000 122 -7.3442 2.00000 123 -7.3432 2.00000 124 -7.2577 2.00000 125 -7.2363 2.00000 126 -7.1441 2.00000 127 -7.0560 2.00000 128 -7.0383 2.00000 129 -6.8961 2.00000 130 -6.8944 2.00000 131 -6.8473 2.00000 132 -6.8059 2.00000 133 -6.7324 2.00000 134 -6.7305 2.00000 135 -6.7044 2.00000 136 -6.6743 2.00000 137 -6.5593 2.00000 138 -6.5329 2.00000 139 -6.5016 2.00000 140 -6.4650 2.00000 141 -6.4465 2.00000 142 -6.3353 2.00000 143 -6.3350 2.00000 144 -6.3039 2.00000 145 -6.1210 2.00000 146 -6.1095 2.00000 147 -5.9253 2.00000 148 -5.8868 2.00000 149 -5.5445 2.00000 150 -5.4767 2.00000 151 -5.3524 2.00000 152 -5.3303 2.00000 153 -5.1678 2.00000 154 -5.0983 2.00000 155 -5.0536 2.00000 156 -5.0291 2.00000 157 -4.9934 2.00000 158 -4.8462 2.00000 159 -4.7542 2.00000 160 -4.7189 2.00000 161 -4.7068 2.00000 162 -4.6678 2.00000 163 -4.6391 2.00000 164 -4.5461 2.00000 165 -4.4885 2.00000 166 -4.4523 2.00000 167 -4.4195 2.00000 168 -4.3919 2.00000 169 -3.9613 2.00000 170 -3.9434 2.00000 171 -3.8891 2.00000 172 -3.7863 2.00000 173 -3.7582 2.00000 174 -3.7352 2.00000 175 -3.6511 2.00000 176 -3.6448 2.00000 177 -3.5595 2.00000 178 -3.4974 2.00000 179 -3.4913 2.00000 180 -3.4796 2.00000 181 -3.4780 2.00000 182 -3.4039 2.00000 183 -3.3792 2.00000 184 -3.3738 2.00000 185 -3.3498 2.00000 186 -3.3409 2.00000 187 -3.3044 2.00000 188 -3.2913 2.00000 189 -3.2902 2.00000 190 -3.2447 2.00000 191 -3.2339 2.00000 192 -3.2159 2.00000 193 -3.1811 2.00000 194 -3.1267 2.00000 195 -3.1072 2.00000 196 -3.0717 2.00000 197 -3.0475 2.00000 198 -3.0345 2.00000 199 -2.9771 2.00000 200 -2.9486 2.00000 201 -2.9048 2.00000 202 -2.8295 2.00000 203 -2.8211 2.00000 204 -2.8083 2.00000 205 -2.7923 2.00000 206 -2.7843 2.00000 207 -2.7148 2.00000 208 -2.7017 2.00000 209 -2.5739 2.00000 210 -2.5593 2.00000 211 -2.4759 2.00000 212 -2.4338 2.00000 213 -2.4286 2.00000 214 -2.4041 2.00000 215 -2.3767 2.00000 216 -2.3620 2.00000 217 -2.3283 2.00000 218 -2.1977 2.00000 219 -2.1951 2.00000 220 -2.1698 2.00000 221 -2.1264 2.00000 222 -2.1111 2.00000 223 -2.0660 2.00000 224 -1.9887 2.00000 225 -1.9683 2.00000 226 -1.9665 2.00000 227 -1.9664 2.00000 228 -1.9549 2.00000 229 -1.6996 2.00000 230 -1.6883 2.00000 231 -1.6856 2.00000 232 -1.6854 2.00000 233 -1.6710 2.00000 234 -1.6554 2.00000 235 -1.6040 2.00000 236 -1.5918 2.00000 237 -1.5004 2.00000 238 -1.4558 2.00000 239 -1.4541 2.00000 240 -1.3724 2.00000 241 -1.3557 2.00000 242 -1.3379 2.00000 243 -1.3270 2.00000 244 -1.3117 2.00000 245 -1.3016 2.00000 246 -1.2741 2.00000 247 -1.2385 2.00000 248 -1.2301 2.00000 249 -1.2220 2.00000 250 -1.1822 2.00000 251 -1.1705 2.00000 252 -1.1394 2.00000 253 -1.1390 2.00000 254 -1.1184 2.00000 255 -1.1073 2.00000 256 -1.0922 2.00000 257 -1.0845 2.00000 258 -1.0781 2.00000 259 -1.0733 2.00000 260 -1.0415 2.00000 261 -1.0355 2.00000 262 -1.0260 2.00000 263 -1.0071 2.00000 264 -1.0001 2.00000 265 -0.9926 2.00000 266 -0.9920 2.00000 267 -0.9440 2.00000 268 -0.9315 2.00000 269 -0.9289 2.00000 270 -0.8965 2.00000 271 -0.8843 2.00000 272 -0.8446 2.00000 273 -0.8412 2.00000 274 -0.8364 2.00000 275 -0.7676 2.00000 276 -0.7395 2.00000 277 -0.7296 2.00000 278 -0.7283 2.00000 279 -0.5323 2.00000 280 -0.5117 2.00000 281 4.9778 0.00000 282 5.2016 0.00000 283 5.9453 0.00000 284 5.9790 0.00000 285 6.0649 0.00000 286 6.1911 0.00000 287 6.3186 0.00000 288 6.5270 0.00000 289 6.5284 0.00000 290 6.5886 0.00000 291 6.7874 0.00000 292 6.8074 0.00000 293 6.8380 0.00000 294 6.9305 0.00000 295 7.0575 0.00000 296 7.0836 0.00000 297 7.1328 0.00000 298 7.1731 0.00000 299 7.1829 0.00000 300 7.3284 0.00000 301 7.3723 0.00000 302 7.4216 0.00000 303 7.4692 0.00000 304 7.5268 0.00000 305 7.5765 0.00000 306 7.5843 0.00000 307 7.6344 0.00000 308 7.6449 0.00000 309 7.7258 0.00000 310 7.7932 0.00000 311 7.8046 0.00000 312 7.8241 0.00000 313 7.8317 0.00000 314 7.8519 0.00000 315 7.8770 0.00000 316 7.9170 0.00000 317 7.9797 0.00000 318 8.0257 0.00000 319 8.0391 0.00000 320 8.0678 0.00000 321 8.1280 0.00000 322 8.1499 0.00000 323 8.1739 0.00000 324 8.1761 0.00000 325 8.2641 0.00000 326 8.2689 0.00000 327 8.2861 0.00000 328 8.3406 0.00000 329 8.3511 0.00000 330 8.3577 0.00000 331 8.3580 0.00000 332 8.4740 0.00000 333 8.5112 0.00000 334 8.5169 0.00000 335 8.5447 0.00000 336 8.5749 0.00000 337 8.5824 0.00000 338 8.6374 0.00000 339 8.6392 0.00000 340 8.6578 0.00000 341 8.6677 0.00000 342 8.7125 0.00000 343 8.7266 0.00000 344 8.7355 0.00000 345 8.8308 0.00000 346 8.8403 0.00000 347 8.8525 0.00000 348 8.8717 0.00000 349 8.9029 0.00000 350 8.9072 0.00000 351 8.9825 0.00000 352 8.9860 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2618 2.00000 2 -28.2618 2.00000 3 -27.9052 2.00000 4 -27.9052 2.00000 5 -27.8250 2.00000 6 -27.8250 2.00000 7 -27.8189 2.00000 8 -27.8189 2.00000 9 -23.5790 2.00000 10 -23.5719 2.00000 11 -23.5159 2.00000 12 -23.5115 2.00000 13 -23.2782 2.00000 14 -23.2717 2.00000 15 -23.2170 2.00000 16 -23.2134 2.00000 17 -20.1200 2.00000 18 -20.0894 2.00000 19 -20.0640 2.00000 20 -20.0146 2.00000 21 -19.9635 2.00000 22 -19.9508 2.00000 23 -19.9380 2.00000 24 -19.9376 2.00000 25 -19.8703 2.00000 26 -19.8675 2.00000 27 -19.8439 2.00000 28 -19.8436 2.00000 29 -19.7573 2.00000 30 -19.7572 2.00000 31 -19.7212 2.00000 32 -19.7109 2.00000 33 -19.7004 2.00000 34 -19.6991 2.00000 35 -19.6946 2.00000 36 -19.6551 2.00000 37 -19.4389 2.00000 38 -19.4254 2.00000 39 -19.3974 2.00000 40 -19.3963 2.00000 41 -19.3469 2.00000 42 -19.3375 2.00000 43 -19.3266 2.00000 44 -19.3262 2.00000 45 -19.3034 2.00000 46 -19.2938 2.00000 47 -19.2590 2.00000 48 -19.2321 2.00000 49 -19.2133 2.00000 50 -19.1843 2.00000 51 -19.1246 2.00000 52 -19.1141 2.00000 53 -19.1094 2.00000 54 -19.0905 2.00000 55 -19.0505 2.00000 56 -19.0485 2.00000 57 -19.0414 2.00000 58 -19.0241 2.00000 59 -18.9872 2.00000 60 -18.9639 2.00000 61 -18.9298 2.00000 62 -18.9039 2.00000 63 -13.5517 2.00000 64 -13.5515 2.00000 65 -13.0032 2.00000 66 -13.0028 2.00000 67 -12.9363 2.00000 68 -12.9360 2.00000 69 -12.8685 2.00000 70 -12.8683 2.00000 71 -11.7623 2.00000 72 -11.7618 2.00000 73 -11.7607 2.00000 74 -11.7604 2.00000 75 -11.7380 2.00000 76 -11.7378 2.00000 77 -11.4381 2.00000 78 -11.4381 2.00000 79 -11.4117 2.00000 80 -11.4115 2.00000 81 -11.4016 2.00000 82 -11.4013 2.00000 83 -11.3930 2.00000 84 -11.3924 2.00000 85 -11.3647 2.00000 86 -11.3646 2.00000 87 -11.3361 2.00000 88 -11.3360 2.00000 89 -11.3100 2.00000 90 -11.3097 2.00000 91 -11.3084 2.00000 92 -11.3082 2.00000 93 -11.2957 2.00000 94 -11.2956 2.00000 95 -9.5781 2.00000 96 -9.3939 2.00000 97 -9.3706 2.00000 98 -9.3090 2.00000 99 -9.2040 2.00000 100 -9.1258 2.00000 101 -9.1018 2.00000 102 -8.9360 2.00000 103 -8.1192 2.00000 104 -8.0975 2.00000 105 -8.0337 2.00000 106 -7.9063 2.00000 107 -7.8944 2.00000 108 -7.8442 2.00000 109 -7.8010 2.00000 110 -7.7693 2.00000 111 -7.7564 2.00000 112 -7.7497 2.00000 113 -7.6886 2.00000 114 -7.6355 2.00000 115 -7.6213 2.00000 116 -7.5869 2.00000 117 -7.5756 2.00000 118 -7.5694 2.00000 119 -7.5019 2.00000 120 -7.4845 2.00000 121 -7.4512 2.00000 122 -7.3547 2.00000 123 -7.3452 2.00000 124 -7.2563 2.00000 125 -7.2482 2.00000 126 -7.1362 2.00000 127 -7.0575 2.00000 128 -7.0359 2.00000 129 -6.9130 2.00000 130 -6.8784 2.00000 131 -6.8460 2.00000 132 -6.8157 2.00000 133 -6.7387 2.00000 134 -6.7118 2.00000 135 -6.7065 2.00000 136 -6.7006 2.00000 137 -6.5463 2.00000 138 -6.5072 2.00000 139 -6.4949 2.00000 140 -6.4865 2.00000 141 -6.4424 2.00000 142 -6.3353 2.00000 143 -6.3244 2.00000 144 -6.3216 2.00000 145 -6.1210 2.00000 146 -6.1081 2.00000 147 -5.9157 2.00000 148 -5.8974 2.00000 149 -5.5214 2.00000 150 -5.4864 2.00000 151 -5.3552 2.00000 152 -5.3501 2.00000 153 -5.1323 2.00000 154 -5.1276 2.00000 155 -5.0710 2.00000 156 -5.0300 2.00000 157 -4.9228 2.00000 158 -4.9082 2.00000 159 -4.7265 2.00000 160 -4.7121 2.00000 161 -4.7049 2.00000 162 -4.6823 2.00000 163 -4.6042 2.00000 164 -4.5961 2.00000 165 -4.4876 2.00000 166 -4.4577 2.00000 167 -4.4247 2.00000 168 -4.3873 2.00000 169 -3.9651 2.00000 170 -3.9514 2.00000 171 -3.8774 2.00000 172 -3.7674 2.00000 173 -3.7588 2.00000 174 -3.7448 2.00000 175 -3.6580 2.00000 176 -3.6349 2.00000 177 -3.5480 2.00000 178 -3.5061 2.00000 179 -3.4979 2.00000 180 -3.4885 2.00000 181 -3.4871 2.00000 182 -3.3929 2.00000 183 -3.3810 2.00000 184 -3.3771 2.00000 185 -3.3558 2.00000 186 -3.3231 2.00000 187 -3.3227 2.00000 188 -3.2897 2.00000 189 -3.2674 2.00000 190 -3.2445 2.00000 191 -3.2311 2.00000 192 -3.2076 2.00000 193 -3.1930 2.00000 194 -3.1020 2.00000 195 -3.1012 2.00000 196 -3.0898 2.00000 197 -3.0355 2.00000 198 -3.0225 2.00000 199 -2.9588 2.00000 200 -2.9526 2.00000 201 -2.9006 2.00000 202 -2.8935 2.00000 203 -2.8276 2.00000 204 -2.8108 2.00000 205 -2.7900 2.00000 206 -2.7639 2.00000 207 -2.7200 2.00000 208 -2.7107 2.00000 209 -2.5682 2.00000 210 -2.5388 2.00000 211 -2.4703 2.00000 212 -2.4457 2.00000 213 -2.4157 2.00000 214 -2.4065 2.00000 215 -2.3831 2.00000 216 -2.3529 2.00000 217 -2.3347 2.00000 218 -2.2218 2.00000 219 -2.2058 2.00000 220 -2.1456 2.00000 221 -2.1188 2.00000 222 -2.1138 2.00000 223 -2.0721 2.00000 224 -1.9849 2.00000 225 -1.9838 2.00000 226 -1.9781 2.00000 227 -1.9710 2.00000 228 -1.9464 2.00000 229 -1.7061 2.00000 230 -1.6856 2.00000 231 -1.6778 2.00000 232 -1.6761 2.00000 233 -1.6715 2.00000 234 -1.6504 2.00000 235 -1.6109 2.00000 236 -1.5776 2.00000 237 -1.5101 2.00000 238 -1.4563 2.00000 239 -1.4539 2.00000 240 -1.3753 2.00000 241 -1.3564 2.00000 242 -1.3375 2.00000 243 -1.3241 2.00000 244 -1.3118 2.00000 245 -1.2956 2.00000 246 -1.2741 2.00000 247 -1.2677 2.00000 248 -1.2260 2.00000 249 -1.2008 2.00000 250 -1.1816 2.00000 251 -1.1713 2.00000 252 -1.1592 2.00000 253 -1.1480 2.00000 254 -1.1370 2.00000 255 -1.1277 2.00000 256 -1.0860 2.00000 257 -1.0777 2.00000 258 -1.0533 2.00000 259 -1.0440 2.00000 260 -1.0384 2.00000 261 -1.0153 2.00000 262 -1.0068 2.00000 263 -0.9978 2.00000 264 -0.9975 2.00000 265 -0.9919 2.00000 266 -0.9772 2.00000 267 -0.9764 2.00000 268 -0.9542 2.00000 269 -0.9154 2.00000 270 -0.9032 2.00000 271 -0.8774 2.00000 272 -0.8738 2.00000 273 -0.8388 2.00000 274 -0.8368 2.00000 275 -0.7962 2.00000 276 -0.7475 2.00000 277 -0.7324 2.00000 278 -0.6820 2.00000 279 -0.5339 2.00000 280 -0.5252 2.00000 281 5.1506 0.00000 282 5.4588 0.00000 283 5.5165 0.00000 284 5.5992 0.00000 285 6.1219 0.00000 286 6.1821 0.00000 287 6.3618 0.00000 288 6.5000 0.00000 289 6.5199 0.00000 290 6.6438 0.00000 291 6.8265 0.00000 292 6.8469 0.00000 293 6.9549 0.00000 294 7.0865 0.00000 295 7.0998 0.00000 296 7.1183 0.00000 297 7.1610 0.00000 298 7.2460 0.00000 299 7.2714 0.00000 300 7.2865 0.00000 301 7.3811 0.00000 302 7.4098 0.00000 303 7.4205 0.00000 304 7.5601 0.00000 305 7.5647 0.00000 306 7.5903 0.00000 307 7.6457 0.00000 308 7.6625 0.00000 309 7.6750 0.00000 310 7.7138 0.00000 311 7.7767 0.00000 312 7.8201 0.00000 313 7.8214 0.00000 314 7.8560 0.00000 315 7.8992 0.00000 316 7.9355 0.00000 317 7.9528 0.00000 318 7.9650 0.00000 319 8.0260 0.00000 320 8.0512 0.00000 321 8.0905 0.00000 322 8.1517 0.00000 323 8.1858 0.00000 324 8.1952 0.00000 325 8.2261 0.00000 326 8.2440 0.00000 327 8.2772 0.00000 328 8.2867 0.00000 329 8.3405 0.00000 330 8.3660 0.00000 331 8.3904 0.00000 332 8.3990 0.00000 333 8.4099 0.00000 334 8.4901 0.00000 335 8.5194 0.00000 336 8.5618 0.00000 337 8.5811 0.00000 338 8.5992 0.00000 339 8.6172 0.00000 340 8.6715 0.00000 341 8.6934 0.00000 342 8.7396 0.00000 343 8.7844 0.00000 344 8.8170 0.00000 345 8.8346 0.00000 346 8.8620 0.00000 347 8.8915 0.00000 348 8.9070 0.00000 349 8.9236 0.00000 350 8.9559 0.00000 351 8.9844 0.00000 352 9.0101 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2618 2.00000 2 -28.2618 2.00000 3 -27.9053 2.00000 4 -27.9052 2.00000 5 -27.8250 2.00000 6 -27.8250 2.00000 7 -27.8189 2.00000 8 -27.8189 2.00000 9 -23.5783 2.00000 10 -23.5726 2.00000 11 -23.5167 2.00000 12 -23.5107 2.00000 13 -23.2786 2.00000 14 -23.2713 2.00000 15 -23.2166 2.00000 16 -23.2139 2.00000 17 -20.1201 2.00000 18 -20.0896 2.00000 19 -20.0638 2.00000 20 -20.0133 2.00000 21 -19.9612 2.00000 22 -19.9518 2.00000 23 -19.9431 2.00000 24 -19.9362 2.00000 25 -19.8679 2.00000 26 -19.8668 2.00000 27 -19.8452 2.00000 28 -19.8443 2.00000 29 -19.7589 2.00000 30 -19.7558 2.00000 31 -19.7234 2.00000 32 -19.7061 2.00000 33 -19.7026 2.00000 34 -19.6989 2.00000 35 -19.6953 2.00000 36 -19.6547 2.00000 37 -19.4371 2.00000 38 -19.4256 2.00000 39 -19.3980 2.00000 40 -19.3974 2.00000 41 -19.3510 2.00000 42 -19.3357 2.00000 43 -19.3263 2.00000 44 -19.3245 2.00000 45 -19.3035 2.00000 46 -19.2929 2.00000 47 -19.2648 2.00000 48 -19.2249 2.00000 49 -19.2106 2.00000 50 -19.1877 2.00000 51 -19.1253 2.00000 52 -19.1144 2.00000 53 -19.1099 2.00000 54 -19.0901 2.00000 55 -19.0515 2.00000 56 -19.0474 2.00000 57 -19.0420 2.00000 58 -19.0233 2.00000 59 -18.9872 2.00000 60 -18.9637 2.00000 61 -18.9298 2.00000 62 -18.9041 2.00000 63 -13.5520 2.00000 64 -13.5511 2.00000 65 -13.0053 2.00000 66 -13.0006 2.00000 67 -12.9371 2.00000 68 -12.9350 2.00000 69 -12.8709 2.00000 70 -12.8660 2.00000 71 -11.7632 2.00000 72 -11.7609 2.00000 73 -11.7607 2.00000 74 -11.7605 2.00000 75 -11.7381 2.00000 76 -11.7378 2.00000 77 -11.4401 2.00000 78 -11.4354 2.00000 79 -11.4110 2.00000 80 -11.4106 2.00000 81 -11.4057 2.00000 82 -11.4025 2.00000 83 -11.3917 2.00000 84 -11.3905 2.00000 85 -11.3655 2.00000 86 -11.3646 2.00000 87 -11.3387 2.00000 88 -11.3336 2.00000 89 -11.3111 2.00000 90 -11.3099 2.00000 91 -11.3084 2.00000 92 -11.3065 2.00000 93 -11.2972 2.00000 94 -11.2943 2.00000 95 -9.5777 2.00000 96 -9.3932 2.00000 97 -9.3698 2.00000 98 -9.3010 2.00000 99 -9.2082 2.00000 100 -9.1291 2.00000 101 -9.1085 2.00000 102 -8.9312 2.00000 103 -8.1203 2.00000 104 -8.0963 2.00000 105 -8.0352 2.00000 106 -7.9154 2.00000 107 -7.8811 2.00000 108 -7.8432 2.00000 109 -7.8038 2.00000 110 -7.8011 2.00000 111 -7.7519 2.00000 112 -7.6983 2.00000 113 -7.6932 2.00000 114 -7.6583 2.00000 115 -7.6328 2.00000 116 -7.5964 2.00000 117 -7.5728 2.00000 118 -7.5266 2.00000 119 -7.5072 2.00000 120 -7.4853 2.00000 121 -7.4518 2.00000 122 -7.3767 2.00000 123 -7.3405 2.00000 124 -7.2754 2.00000 125 -7.2327 2.00000 126 -7.1278 2.00000 127 -7.0574 2.00000 128 -7.0222 2.00000 129 -6.9132 2.00000 130 -6.9032 2.00000 131 -6.8396 2.00000 132 -6.7811 2.00000 133 -6.7729 2.00000 134 -6.7643 2.00000 135 -6.6976 2.00000 136 -6.6689 2.00000 137 -6.5242 2.00000 138 -6.5046 2.00000 139 -6.4950 2.00000 140 -6.4931 2.00000 141 -6.4417 2.00000 142 -6.3473 2.00000 143 -6.3341 2.00000 144 -6.3037 2.00000 145 -6.1342 2.00000 146 -6.0914 2.00000 147 -5.9097 2.00000 148 -5.9089 2.00000 149 -5.5380 2.00000 150 -5.4293 2.00000 151 -5.3912 2.00000 152 -5.3472 2.00000 153 -5.1508 2.00000 154 -5.1156 2.00000 155 -5.0747 2.00000 156 -5.0224 2.00000 157 -4.9827 2.00000 158 -4.8414 2.00000 159 -4.7249 2.00000 160 -4.7065 2.00000 161 -4.7032 2.00000 162 -4.6913 2.00000 163 -4.6423 2.00000 164 -4.5769 2.00000 165 -4.4809 2.00000 166 -4.4649 2.00000 167 -4.4234 2.00000 168 -4.3916 2.00000 169 -3.9653 2.00000 170 -3.9438 2.00000 171 -3.8933 2.00000 172 -3.7792 2.00000 173 -3.7610 2.00000 174 -3.7174 2.00000 175 -3.6451 2.00000 176 -3.6210 2.00000 177 -3.5334 2.00000 178 -3.5282 2.00000 179 -3.5140 2.00000 180 -3.4960 2.00000 181 -3.4653 2.00000 182 -3.4252 2.00000 183 -3.3924 2.00000 184 -3.3604 2.00000 185 -3.3200 2.00000 186 -3.3195 2.00000 187 -3.3153 2.00000 188 -3.2833 2.00000 189 -3.2713 2.00000 190 -3.2457 2.00000 191 -3.2431 2.00000 192 -3.2037 2.00000 193 -3.1943 2.00000 194 -3.1239 2.00000 195 -3.1153 2.00000 196 -3.1012 2.00000 197 -3.0329 2.00000 198 -2.9994 2.00000 199 -2.9720 2.00000 200 -2.9393 2.00000 201 -2.8898 2.00000 202 -2.8853 2.00000 203 -2.8394 2.00000 204 -2.8148 2.00000 205 -2.7918 2.00000 206 -2.7445 2.00000 207 -2.7163 2.00000 208 -2.7045 2.00000 209 -2.6036 2.00000 210 -2.5219 2.00000 211 -2.4667 2.00000 212 -2.4489 2.00000 213 -2.4234 2.00000 214 -2.3913 2.00000 215 -2.3778 2.00000 216 -2.3622 2.00000 217 -2.3363 2.00000 218 -2.2143 2.00000 219 -2.1929 2.00000 220 -2.1577 2.00000 221 -2.1273 2.00000 222 -2.1246 2.00000 223 -2.0742 2.00000 224 -2.0090 2.00000 225 -1.9776 2.00000 226 -1.9694 2.00000 227 -1.9628 2.00000 228 -1.9605 2.00000 229 -1.7021 2.00000 230 -1.6914 2.00000 231 -1.6753 2.00000 232 -1.6712 2.00000 233 -1.6604 2.00000 234 -1.6522 2.00000 235 -1.6024 2.00000 236 -1.5776 2.00000 237 -1.4981 2.00000 238 -1.4589 2.00000 239 -1.4537 2.00000 240 -1.4066 2.00000 241 -1.3561 2.00000 242 -1.3426 2.00000 243 -1.3328 2.00000 244 -1.3316 2.00000 245 -1.3077 2.00000 246 -1.2924 2.00000 247 -1.2346 2.00000 248 -1.2316 2.00000 249 -1.1846 2.00000 250 -1.1780 2.00000 251 -1.1721 2.00000 252 -1.1579 2.00000 253 -1.1281 2.00000 254 -1.1041 2.00000 255 -1.0971 2.00000 256 -1.0841 2.00000 257 -1.0763 2.00000 258 -1.0758 2.00000 259 -1.0710 2.00000 260 -1.0492 2.00000 261 -1.0229 2.00000 262 -1.0201 2.00000 263 -1.0033 2.00000 264 -0.9966 2.00000 265 -0.9907 2.00000 266 -0.9717 2.00000 267 -0.9532 2.00000 268 -0.9339 2.00000 269 -0.9165 2.00000 270 -0.9050 2.00000 271 -0.8855 2.00000 272 -0.8756 2.00000 273 -0.8402 2.00000 274 -0.8347 2.00000 275 -0.8115 2.00000 276 -0.7570 2.00000 277 -0.7261 2.00000 278 -0.6875 2.00000 279 -0.5247 2.00000 280 -0.5246 2.00000 281 5.2396 0.00000 282 5.4693 0.00000 283 5.6789 0.00000 284 5.7151 0.00000 285 5.7890 0.00000 286 5.9291 0.00000 287 6.1061 0.00000 288 6.4244 0.00000 289 6.7373 0.00000 290 6.7577 0.00000 291 6.8882 0.00000 292 7.0013 0.00000 293 7.0209 0.00000 294 7.0813 0.00000 295 7.0992 0.00000 296 7.1470 0.00000 297 7.1747 0.00000 298 7.2120 0.00000 299 7.2525 0.00000 300 7.3405 0.00000 301 7.3932 0.00000 302 7.4777 0.00000 303 7.5249 0.00000 304 7.5274 0.00000 305 7.5504 0.00000 306 7.6189 0.00000 307 7.6464 0.00000 308 7.6653 0.00000 309 7.6686 0.00000 310 7.7699 0.00000 311 7.7775 0.00000 312 7.7941 0.00000 313 7.7942 0.00000 314 7.8680 0.00000 315 7.8846 0.00000 316 7.9173 0.00000 317 7.9534 0.00000 318 7.9823 0.00000 319 8.0055 0.00000 320 8.0280 0.00000 321 8.0595 0.00000 322 8.0893 0.00000 323 8.1185 0.00000 324 8.1739 0.00000 325 8.1831 0.00000 326 8.2087 0.00000 327 8.2265 0.00000 328 8.2906 0.00000 329 8.3443 0.00000 330 8.3784 0.00000 331 8.3843 0.00000 332 8.4272 0.00000 333 8.4635 0.00000 334 8.5178 0.00000 335 8.5227 0.00000 336 8.5459 0.00000 337 8.5938 0.00000 338 8.6031 0.00000 339 8.6207 0.00000 340 8.6271 0.00000 341 8.6803 0.00000 342 8.6904 0.00000 343 8.7100 0.00000 344 8.8041 0.00000 345 8.8123 0.00000 346 8.8968 0.00000 347 8.9241 0.00000 348 8.9360 0.00000 349 8.9771 0.00000 350 8.9895 0.00000 351 9.0213 0.00000 352 9.0243 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.088 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.088 -2.119 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.799 -0.000 -0.000 -16.551 -0.000 -0.000 -0.000 -0.001 -0.000 -16.801 0.000 -0.000 -16.553 0.000 -0.001 -0.001 -0.000 0.000 -16.800 -0.000 0.000 -16.552 -0.000 -0.000 -16.551 -0.000 -0.000 -16.299 -0.000 -0.000 -0.000 -0.001 -0.000 -16.553 0.000 -0.000 -16.301 0.000 -0.001 -0.001 -0.000 0.000 -16.552 -0.000 0.000 -16.300 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.012 -0.021 0.000 0.012 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.066 0.004 0.000 -0.058 0.007 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.179 0.000 0.000 -1.179 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.012 0.066 0.000 3.040 -0.045 0.000 -1.069 0.045 0.000 0.000 0.028 -0.013 -0.004 -0.021 0.004 0.000 -0.045 3.229 0.000 0.045 -1.235 0.000 0.000 -0.015 -0.010 -0.011 0.000 0.000 -1.179 0.000 0.000 1.192 0.000 -0.000 -0.024 -0.005 0.000 0.000 0.000 0.012 -0.058 0.000 -1.069 0.045 0.000 1.107 -0.045 0.000 0.000 -0.023 0.014 0.004 0.021 0.007 0.000 0.045 -1.235 -0.000 -0.045 1.252 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.015 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.004 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2905701 Edisp (eV): -12.29048 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.06762 1126.06762 1126.06762 Ewald -5133.79288 -8216.64429 -7123.85932 0.00001 -0.00013 387.26308 Hartree 6066.66241 3989.67060 4420.63000 0.00000 0.00000 272.29451 E(xc) -2508.42751 -2513.23921 -2509.42067 0.00003 0.00000 1.11764 Local -9185.63204 -4249.04306 -5550.53273 0.00025 0.00003 -642.52283 n-local -683.58441 -693.19962 -682.97676 0.00280 -0.00310 -2.49438 augment 156.75222 170.74404 155.49303 -0.00034 0.00006 -0.40001 Kinetic 10175.62054 10400.51262 10177.93434 0.06535 -0.00070 -15.66190 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99501 -14.99698 -13.67677 0.00000 -0.00000 0.44859 ------------------------------------------------------------------------------------- Total -0.32905 -0.12829 -0.34125 0.00000 0.00000 0.04470 in kB -0.34380 -0.13404 -0.35655 0.00000 0.00000 0.04670 external pressure = -0.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1533.42 direct lattice vectors reciprocal lattice vectors 19.923752780 0.000000000 -0.232307874 0.050248252 -0.062273192 0.004880389 9.961876390 8.029137119 -0.116153937 0.000000000 0.124546385 0.000000000 -0.932065159 0.000000000 9.596497639 0.001216388 0.000000000 0.104322826 length of vectors 19.925107071 12.795292721 9.641655065 0.080166424 0.124546385 0.104329917 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.651E-06 0.550E+02 0.124E+03 -.102E-04 -.554E+02 0.461E+00 0.000E+00 0.343E+00 0.132E-02 -.891E-08 0.466E-04 0.125E+03 -.651E-06 -.550E+02 -.124E+03 0.102E-04 0.554E+02 -.461E+00 0.000E+00 -.343E+00 -.132E-02 0.891E-08 -.466E-04 -.141E+03 -.336E-05 0.622E+02 0.140E+03 0.194E-04 -.625E+02 0.578E+00 0.169E-20 0.226E+00 -.392E-02 0.441E-07 -.494E-02 0.141E+03 0.336E-05 -.622E+02 -.140E+03 -.194E-04 0.625E+02 -.578E+00 -.169E-20 -.226E+00 0.392E-02 -.441E-07 0.494E-02 -.343E+02 -.739E+02 -.642E+02 0.337E+02 0.734E+02 0.647E+02 0.532E+00 0.528E+00 -.387E+00 0.120E-02 -.688E-03 0.107E-03 0.343E+02 -.739E+02 0.642E+02 -.337E+02 0.734E+02 -.647E+02 -.532E+00 0.528E+00 0.387E+00 -.120E-02 -.688E-03 -.107E-03 0.343E+02 0.739E+02 0.642E+02 -.337E+02 -.734E+02 -.647E+02 -.532E+00 -.528E+00 0.387E+00 -.120E-02 0.688E-03 -.107E-03 -.343E+02 0.739E+02 -.642E+02 0.337E+02 -.734E+02 0.647E+02 0.532E+00 -.528E+00 -.387E+00 0.120E-02 0.688E-03 0.107E-03 -.804E-12 0.237E-13 -.224E-11 -.180E-13 0.115E-13 0.105E-14 -.349E-24 0.000E+00 0.000E+00 0.290E-12 -.170E-13 0.592E-12 0.828E-14 0.240E-13 0.105E-13 -.588E-14 0.128E-13 -.191E-13 0.258E-25 0.000E+00 0.000E+00 -.306E-12 0.114E-12 -.418E-12 -.202E-13 -.293E-13 -.376E-14 -.107E-13 0.265E-13 0.170E-13 -.929E-25 0.000E+00 0.000E+00 -.188E-12 0.116E-12 0.204E-11 0.101E-11 0.318E-11 0.227E-11 0.128E-13 -.102E-13 0.487E-14 0.614E-25 0.000E+00 0.000E+00 -.300E-12 -.588E-12 0.851E-13 -.101E+01 0.257E+00 0.120E+01 0.101E+01 -.933E-01 -.154E+01 -.223E-01 -.135E+00 0.333E+00 -.105E-03 -.684E-03 -.571E-03 0.101E+01 0.257E+00 -.120E+01 -.101E+01 -.933E-01 0.154E+01 0.223E-01 -.135E+00 -.333E+00 0.105E-03 -.684E-03 0.571E-03 0.101E+01 -.257E+00 -.120E+01 -.101E+01 0.933E-01 0.154E+01 0.223E-01 0.135E+00 -.333E+00 0.105E-03 0.684E-03 0.571E-03 -.101E+01 -.257E+00 0.120E+01 0.101E+01 0.933E-01 -.154E+01 -.223E-01 0.135E+00 0.333E+00 -.105E-03 0.684E-03 -.571E-03 -.533E+02 0.500E+01 -.603E+01 0.523E+02 -.694E+01 0.658E+01 0.942E+00 0.195E+01 -.602E+00 0.748E-03 0.182E-02 -.380E-02 0.533E+02 0.500E+01 0.603E+01 -.523E+02 -.694E+01 -.658E+01 -.942E+00 0.195E+01 0.602E+00 -.748E-03 0.182E-02 0.380E-02 0.533E+02 -.500E+01 0.603E+01 -.523E+02 0.694E+01 -.658E+01 -.942E+00 -.195E+01 0.602E+00 -.748E-03 -.182E-02 0.380E-02 -.533E+02 -.500E+01 -.603E+01 0.523E+02 0.694E+01 0.658E+01 0.942E+00 -.195E+01 -.602E+00 0.748E-03 -.182E-02 -.380E-02 0.526E+02 -.561E+01 0.120E+02 -.552E+02 0.718E+01 -.119E+02 0.251E+01 -.157E+01 -.507E-01 0.233E-02 -.242E-02 0.384E-02 -.526E+02 -.561E+01 -.120E+02 0.552E+02 0.718E+01 0.119E+02 -.251E+01 -.157E+01 0.507E-01 -.233E-02 -.242E-02 -.384E-02 -.526E+02 0.561E+01 -.120E+02 0.552E+02 -.718E+01 0.119E+02 -.251E+01 0.157E+01 0.507E-01 -.233E-02 0.242E-02 -.384E-02 0.526E+02 0.561E+01 0.120E+02 -.552E+02 -.718E+01 -.119E+02 0.251E+01 0.157E+01 -.507E-01 0.233E-02 0.242E-02 0.384E-02 0.108E+02 -.688E-06 -.555E+02 -.112E+02 0.106E-04 0.558E+02 0.363E+00 0.000E+00 -.235E+00 0.155E-02 0.237E-07 -.746E-02 -.108E+02 0.688E-06 0.555E+02 0.112E+02 -.106E-04 -.558E+02 -.363E+00 0.000E+00 0.235E+00 -.155E-02 -.237E-07 0.746E-02 0.377E+02 -.242E-06 0.740E+02 -.383E+02 0.763E-05 -.743E+02 0.568E+00 0.000E+00 0.422E+00 -.781E-02 -.467E-08 -.118E-01 -.377E+02 0.242E-06 -.740E+02 0.383E+02 -.763E-05 0.743E+02 -.568E+00 0.000E+00 -.422E+00 0.781E-02 0.468E-08 0.118E-01 0.214E+02 -.823E+02 0.308E+02 -.216E+02 0.825E+02 -.313E+02 0.246E+00 -.158E+00 0.407E+00 0.279E-02 -.136E-05 0.316E-02 -.214E+02 -.823E+02 -.308E+02 0.216E+02 0.825E+02 0.313E+02 -.246E+00 -.158E+00 -.407E+00 -.279E-02 -.137E-05 -.316E-02 -.214E+02 0.823E+02 -.308E+02 0.216E+02 -.825E+02 0.313E+02 -.246E+00 0.158E+00 -.407E+00 -.279E-02 0.136E-05 -.316E-02 0.214E+02 0.823E+02 0.308E+02 -.216E+02 -.825E+02 -.313E+02 0.246E+00 0.158E+00 0.407E+00 0.279E-02 0.137E-05 0.316E-02 0.233E+02 -.229E+03 0.100E+03 -.332E+02 0.265E+03 -.121E+03 0.996E+01 -.353E+02 0.203E+02 0.108E-02 -.300E-02 0.281E-02 -.233E+02 -.229E+03 -.100E+03 0.332E+02 0.265E+03 0.121E+03 -.996E+01 -.353E+02 -.203E+02 -.108E-02 -.300E-02 -.281E-02 -.233E+02 0.229E+03 -.100E+03 0.332E+02 -.265E+03 0.121E+03 -.996E+01 0.353E+02 -.203E+02 -.108E-02 0.300E-02 -.281E-02 0.233E+02 0.229E+03 0.100E+03 -.332E+02 -.265E+03 -.121E+03 0.996E+01 0.353E+02 0.203E+02 0.108E-02 0.300E-02 0.281E-02 0.109E+02 0.236E+03 0.113E+03 -.196E+02 -.272E+03 -.135E+03 0.862E+01 0.359E+02 0.223E+02 0.141E-02 -.117E-02 -.231E-02 -.109E+02 0.236E+03 -.113E+03 0.196E+02 -.272E+03 0.135E+03 -.862E+01 0.359E+02 -.223E+02 -.141E-02 -.117E-02 0.231E-02 -.109E+02 -.236E+03 -.113E+03 0.196E+02 0.272E+03 0.135E+03 -.862E+01 -.359E+02 -.223E+02 -.141E-02 0.117E-02 0.231E-02 0.109E+02 -.236E+03 0.113E+03 -.196E+02 0.272E+03 -.135E+03 0.862E+01 -.359E+02 0.223E+02 0.141E-02 0.117E-02 -.231E-02 0.364E+02 0.156E+02 -.235E+03 -.507E+02 -.177E+02 0.276E+03 0.143E+02 0.217E+01 -.411E+02 -.122E-03 0.249E-04 -.121E-02 -.364E+02 0.156E+02 0.235E+03 0.507E+02 -.177E+02 -.276E+03 -.143E+02 0.217E+01 0.411E+02 0.122E-03 0.249E-04 0.121E-02 -.364E+02 -.156E+02 0.235E+03 0.507E+02 0.177E+02 -.276E+03 -.143E+02 -.217E+01 0.411E+02 0.122E-03 -.249E-04 0.121E-02 0.364E+02 -.156E+02 -.235E+03 -.507E+02 0.177E+02 0.276E+03 0.143E+02 -.217E+01 -.411E+02 -.122E-03 -.249E-04 -.121E-02 -.119E+02 -.204E+03 0.983E+02 0.357E+01 0.238E+03 -.114E+03 0.840E+01 -.340E+02 0.162E+02 -.101E-02 0.420E-02 -.163E-02 0.119E+02 -.204E+03 -.983E+02 -.357E+01 0.238E+03 0.114E+03 -.840E+01 -.340E+02 -.162E+02 0.101E-02 0.420E-02 0.163E-02 0.119E+02 0.204E+03 -.983E+02 -.357E+01 -.238E+03 0.114E+03 -.840E+01 0.340E+02 -.162E+02 0.101E-02 -.420E-02 0.163E-02 -.119E+02 0.204E+03 0.983E+02 0.357E+01 -.238E+03 -.114E+03 0.840E+01 0.340E+02 0.162E+02 -.101E-02 -.420E-02 -.163E-02 0.620E+01 0.194E+03 0.103E+03 -.165E+02 -.226E+03 -.119E+03 0.103E+02 0.321E+02 0.160E+02 -.639E-03 0.130E-02 0.201E-02 -.620E+01 0.194E+03 -.103E+03 0.165E+02 -.226E+03 0.119E+03 -.103E+02 0.321E+02 -.160E+02 0.639E-03 0.130E-02 -.201E-02 -.620E+01 -.194E+03 -.103E+03 0.165E+02 0.226E+03 0.119E+03 -.103E+02 -.321E+02 -.160E+02 0.639E-03 -.130E-02 -.201E-02 0.620E+01 -.194E+03 0.103E+03 -.165E+02 0.226E+03 -.119E+03 0.103E+02 -.321E+02 0.160E+02 -.639E-03 -.130E-02 0.201E-02 0.246E+02 -.150E+02 -.224E+03 -.371E+02 0.166E+02 0.263E+03 0.126E+02 -.164E+01 -.388E+02 0.301E-02 -.173E-02 -.844E-02 -.246E+02 -.150E+02 0.224E+03 0.371E+02 0.166E+02 -.263E+03 -.126E+02 -.164E+01 0.388E+02 -.301E-02 -.173E-02 0.844E-02 -.246E+02 0.150E+02 0.224E+03 0.371E+02 -.166E+02 -.263E+03 -.126E+02 0.164E+01 0.388E+02 -.301E-02 0.173E-02 0.844E-02 0.246E+02 0.150E+02 -.224E+03 -.371E+02 -.166E+02 0.263E+03 0.126E+02 0.164E+01 -.388E+02 0.301E-02 0.173E-02 -.844E-02 -.247E+03 -.470E+02 -.124E+02 0.287E+03 0.534E+02 0.164E+02 -.403E+02 -.638E+01 -.395E+01 0.214E-02 -.256E-03 0.281E-03 0.247E+03 -.470E+02 0.124E+02 -.287E+03 0.534E+02 -.164E+02 0.403E+02 -.638E+01 0.395E+01 -.214E-02 -.256E-03 -.281E-03 0.247E+03 0.470E+02 0.124E+02 -.287E+03 -.534E+02 -.164E+02 0.403E+02 0.638E+01 0.395E+01 -.214E-02 0.256E-03 -.281E-03 -.247E+03 0.470E+02 -.124E+02 0.287E+03 -.534E+02 0.164E+02 -.403E+02 0.638E+01 -.395E+01 0.214E-02 0.256E-03 0.281E-03 -.279E+03 0.168E+02 -.203E+01 0.326E+03 -.186E+02 0.310E+01 -.469E+02 0.179E+01 -.111E+01 -.800E-02 -.126E-02 0.342E-03 0.279E+03 0.168E+02 0.203E+01 -.326E+03 -.186E+02 -.310E+01 0.469E+02 0.179E+01 0.111E+01 0.800E-02 -.126E-02 -.342E-03 0.279E+03 -.168E+02 0.203E+01 -.326E+03 0.186E+02 -.310E+01 0.469E+02 -.179E+01 0.111E+01 0.800E-02 0.126E-02 -.342E-03 -.279E+03 -.168E+02 -.203E+01 0.326E+03 0.186E+02 0.310E+01 -.469E+02 -.179E+01 -.111E+01 -.800E-02 0.126E-02 0.342E-03 -.130E+02 -.215E-05 -.124E+03 -.958E+00 0.210E-05 0.918E+02 0.139E+02 -.271E-19 0.325E+02 0.143E-01 -.856E-07 -.803E-02 0.130E+02 0.215E-05 0.124E+03 0.958E+00 -.210E-05 -.918E+02 -.139E+02 0.271E-19 -.325E+02 -.143E-01 0.856E-07 0.803E-02 0.619E+00 0.321E-05 -.110E+03 -.513E+01 -.395E-06 0.775E+02 0.452E+01 0.000E+00 0.329E+02 -.167E-02 0.762E-08 -.147E-02 -.619E+00 -.321E-05 0.110E+03 0.513E+01 0.395E-06 -.775E+02 -.452E+01 0.000E+00 -.329E+02 0.167E-02 -.762E-08 0.147E-02 0.269E+02 0.532E+02 -.109E+01 -.319E+02 -.211E+02 -.903E+01 0.500E+01 -.320E+02 0.101E+02 -.229E-02 -.439E-02 -.593E-02 -.269E+02 0.532E+02 0.109E+01 0.319E+02 -.211E+02 0.903E+01 -.500E+01 -.320E+02 -.101E+02 0.229E-02 -.439E-02 0.593E-02 -.269E+02 -.532E+02 0.109E+01 0.319E+02 0.211E+02 0.903E+01 -.500E+01 0.320E+02 -.101E+02 0.229E-02 0.439E-02 0.593E-02 0.269E+02 -.532E+02 -.109E+01 -.319E+02 0.211E+02 -.903E+01 0.500E+01 0.320E+02 0.101E+02 -.229E-02 0.439E-02 -.593E-02 0.190E+02 -.107E+03 0.156E+03 -.538E+02 0.100E+03 -.175E+03 0.348E+02 0.667E+01 0.186E+02 0.202E-02 0.153E-02 -.839E-03 -.190E+02 -.107E+03 -.156E+03 0.538E+02 0.100E+03 0.175E+03 -.348E+02 0.667E+01 -.186E+02 -.202E-02 0.153E-02 0.839E-03 -.190E+02 0.107E+03 -.156E+03 0.538E+02 -.100E+03 0.175E+03 -.348E+02 -.667E+01 -.186E+02 -.202E-02 -.153E-02 0.839E-03 0.190E+02 0.107E+03 0.156E+03 -.538E+02 -.100E+03 -.175E+03 0.348E+02 -.667E+01 0.186E+02 0.202E-02 -.153E-02 -.839E-03 0.226E+02 0.102E+03 0.121E+03 -.593E+02 -.896E+02 -.125E+03 0.367E+02 -.124E+02 0.348E+01 -.688E-02 -.732E-02 0.610E-02 -.226E+02 0.102E+03 -.121E+03 0.593E+02 -.896E+02 0.125E+03 -.367E+02 -.124E+02 -.348E+01 0.688E-02 -.732E-02 -.610E-02 -.226E+02 -.102E+03 -.121E+03 0.593E+02 0.896E+02 0.125E+03 -.367E+02 0.124E+02 -.348E+01 0.688E-02 0.732E-02 -.610E-02 0.226E+02 -.102E+03 0.121E+03 -.593E+02 0.896E+02 -.125E+03 0.367E+02 0.124E+02 0.348E+01 -.688E-02 0.732E-02 0.610E-02 -.162E+02 0.344E+02 -.290E+02 0.377E+02 -.123E+02 0.423E+02 -.214E+02 -.221E+02 -.132E+02 0.453E-03 0.218E-02 -.222E-02 0.162E+02 0.344E+02 0.290E+02 -.377E+02 -.123E+02 -.423E+02 0.214E+02 -.221E+02 0.132E+02 -.453E-03 0.218E-02 0.222E-02 0.162E+02 -.344E+02 0.290E+02 -.377E+02 0.123E+02 -.423E+02 0.214E+02 0.221E+02 0.132E+02 -.453E-03 -.218E-02 0.222E-02 -.162E+02 -.344E+02 -.290E+02 0.377E+02 0.123E+02 0.423E+02 -.214E+02 0.221E+02 -.132E+02 0.453E-03 -.218E-02 -.222E-02 0.358E+02 -.874E-06 -.527E+02 -.645E+02 -.117E-05 0.297E+02 0.287E+02 0.000E+00 0.229E+02 -.444E-02 0.312E-08 0.848E-02 -.358E+02 0.874E-06 0.527E+02 0.645E+02 0.117E-05 -.297E+02 -.287E+02 0.000E+00 -.229E+02 0.444E-02 -.312E-08 -.848E-02 -.736E+02 -.162E-05 -.372E+02 0.815E+02 0.588E-07 0.387E+02 -.789E+01 0.000E+00 -.144E+01 -.204E-03 0.167E-07 -.599E-03 0.736E+02 0.162E-05 0.372E+02 -.815E+02 -.588E-07 -.387E+02 0.789E+01 0.000E+00 0.144E+01 0.204E-03 -.167E-07 0.599E-03 0.310E+02 -.265E-06 -.946E+02 -.350E+02 0.453E-06 0.102E+03 0.401E+01 0.000E+00 -.749E+01 -.262E-03 0.158E-07 0.457E-03 -.310E+02 0.265E-06 0.946E+02 0.350E+02 -.453E-06 -.102E+03 -.401E+01 0.000E+00 0.749E+01 0.262E-03 -.158E-07 -.457E-03 -.540E+02 0.816E-06 -.390E+02 0.608E+02 0.376E-07 0.419E+02 -.684E+01 0.424E-21 -.281E+01 -.305E-03 -.496E-08 -.102E-03 0.540E+02 -.816E-06 0.390E+02 -.608E+02 -.376E-07 -.419E+02 0.684E+01 -.424E-21 0.281E+01 0.305E-03 0.496E-08 0.102E-03 0.480E+02 -.133E-06 -.901E+02 -.532E+02 0.151E-06 0.969E+02 0.517E+01 0.000E+00 -.669E+01 -.494E-05 -.358E-08 -.234E-03 -.480E+02 0.133E-06 0.901E+02 0.532E+02 -.151E-06 -.969E+02 -.517E+01 0.000E+00 0.669E+01 0.494E-05 0.358E-08 0.234E-03 -.361E+02 0.276E+02 -.492E+02 0.406E+02 -.295E+02 0.545E+02 -.442E+01 0.193E+01 -.522E+01 0.422E-03 -.551E-03 0.546E-03 0.361E+02 0.276E+02 0.492E+02 -.406E+02 -.295E+02 -.545E+02 0.442E+01 0.193E+01 0.522E+01 -.422E-03 -.551E-03 -.546E-03 0.361E+02 -.276E+02 0.492E+02 -.406E+02 0.295E+02 -.545E+02 0.442E+01 -.193E+01 0.522E+01 -.422E-03 0.551E-03 -.546E-03 -.361E+02 -.276E+02 -.492E+02 0.406E+02 0.295E+02 0.545E+02 -.442E+01 -.193E+01 -.522E+01 0.422E-03 0.551E-03 0.546E-03 0.418E+02 0.654E+02 0.194E+02 -.460E+02 -.716E+02 -.212E+02 0.420E+01 0.614E+01 0.187E+01 -.338E-04 -.325E-03 -.105E-03 -.418E+02 0.654E+02 -.194E+02 0.460E+02 -.716E+02 0.212E+02 -.420E+01 0.614E+01 -.187E+01 0.338E-04 -.325E-03 0.105E-03 -.418E+02 -.654E+02 -.194E+02 0.460E+02 0.716E+02 0.212E+02 -.420E+01 -.614E+01 -.187E+01 0.338E-04 0.325E-03 0.105E-03 0.418E+02 -.654E+02 0.194E+02 -.460E+02 0.716E+02 -.212E+02 0.420E+01 -.614E+01 0.187E+01 -.338E-04 0.325E-03 -.105E-03 -.627E+02 -.188E+02 0.464E+02 0.697E+02 0.185E+02 -.499E+02 -.697E+01 0.316E+00 0.353E+01 0.333E-03 0.741E-04 -.691E-04 0.627E+02 -.188E+02 -.464E+02 -.697E+02 0.185E+02 0.499E+02 0.697E+01 0.316E+00 -.353E+01 -.333E-03 0.741E-04 0.691E-04 0.627E+02 0.188E+02 -.464E+02 -.697E+02 -.185E+02 0.499E+02 0.697E+01 -.316E+00 -.353E+01 -.333E-03 -.741E-04 0.691E-04 -.627E+02 0.188E+02 0.464E+02 0.697E+02 -.185E+02 -.499E+02 -.697E+01 -.316E+00 0.353E+01 0.333E-03 -.741E-04 -.691E-04 -.183E+02 -.454E+02 -.243E+02 0.195E+02 0.489E+02 0.311E+02 -.119E+01 -.353E+01 -.690E+01 0.384E-03 0.207E-03 0.320E-03 0.183E+02 -.454E+02 0.243E+02 -.195E+02 0.489E+02 -.311E+02 0.119E+01 -.353E+01 0.690E+01 -.384E-03 0.207E-03 -.320E-03 0.183E+02 0.454E+02 0.243E+02 -.195E+02 -.489E+02 -.311E+02 0.119E+01 0.353E+01 0.690E+01 -.384E-03 -.207E-03 -.320E-03 -.183E+02 0.454E+02 -.243E+02 0.195E+02 -.489E+02 0.311E+02 -.119E+01 0.353E+01 -.690E+01 0.384E-03 -.207E-03 0.320E-03 -.526E+02 0.274E+02 0.661E+02 0.582E+02 -.280E+02 -.723E+02 -.560E+01 0.501E+00 0.621E+01 -.301E-03 -.399E-03 0.349E-03 0.526E+02 0.274E+02 -.661E+02 -.582E+02 -.280E+02 0.723E+02 0.560E+01 0.501E+00 -.621E+01 0.301E-03 -.399E-03 -.349E-03 0.526E+02 -.274E+02 -.661E+02 -.582E+02 0.280E+02 0.723E+02 0.560E+01 -.501E+00 -.621E+01 0.301E-03 0.399E-03 -.349E-03 -.526E+02 -.274E+02 0.661E+02 0.582E+02 0.280E+02 -.723E+02 -.560E+01 -.501E+00 0.621E+01 -.301E-03 0.399E-03 0.349E-03 -.309E+02 0.493E+02 -.228E+02 0.336E+02 -.531E+02 0.292E+02 -.268E+01 0.390E+01 -.636E+01 -.305E-03 0.284E-03 -.165E-03 0.309E+02 0.493E+02 0.228E+02 -.336E+02 -.531E+02 -.292E+02 0.268E+01 0.390E+01 0.636E+01 0.305E-03 0.284E-03 0.165E-03 0.309E+02 -.493E+02 0.228E+02 -.336E+02 0.531E+02 -.292E+02 0.268E+01 -.390E+01 0.636E+01 0.305E-03 -.284E-03 0.165E-03 -.309E+02 -.493E+02 -.228E+02 0.336E+02 0.531E+02 0.292E+02 -.268E+01 -.390E+01 -.636E+01 -.305E-03 -.284E-03 -.165E-03 -.296E+01 0.802E+02 -.248E+01 0.370E+01 -.880E+02 0.182E+01 -.770E+00 0.769E+01 0.654E+00 -.100E-03 0.257E-03 -.620E-04 0.296E+01 0.802E+02 0.248E+01 -.370E+01 -.880E+02 -.182E+01 0.770E+00 0.769E+01 -.654E+00 0.100E-03 0.257E-03 0.620E-04 0.296E+01 -.802E+02 0.248E+01 -.370E+01 0.880E+02 -.182E+01 0.770E+00 -.769E+01 -.654E+00 0.100E-03 -.257E-03 0.620E-04 -.296E+01 -.802E+02 -.248E+01 0.370E+01 0.880E+02 0.182E+01 -.770E+00 -.769E+01 0.654E+00 -.100E-03 -.257E-03 -.620E-04 0.468E+02 -.105E+02 0.215E+02 -.536E+02 0.123E+02 -.253E+02 0.678E+01 -.179E+01 0.382E+01 0.500E-03 -.685E-04 0.136E-03 -.468E+02 -.105E+02 -.215E+02 0.536E+02 0.123E+02 0.253E+02 -.678E+01 -.179E+01 -.382E+01 -.500E-03 -.685E-04 -.136E-03 -.468E+02 0.105E+02 -.215E+02 0.536E+02 -.123E+02 0.253E+02 -.678E+01 0.179E+01 -.382E+01 -.500E-03 0.685E-04 -.136E-03 0.468E+02 0.105E+02 0.215E+02 -.536E+02 -.123E+02 -.253E+02 0.678E+01 0.179E+01 0.382E+01 0.500E-03 0.685E-04 0.136E-03 -.594E+02 -.459E-06 0.157E+02 0.665E+02 -.128E-05 -.183E+02 -.710E+01 0.424E-21 0.248E+01 0.893E-03 -.124E-07 0.168E-03 0.594E+02 0.459E-06 -.157E+02 -.665E+02 0.128E-05 0.183E+02 0.710E+01 -.424E-21 -.248E+01 -.893E-03 0.124E-07 -.168E-03 0.128E+02 0.612E-08 -.803E+02 -.132E+02 -.114E-06 0.886E+02 0.352E+00 0.000E+00 -.817E+01 0.940E-04 -.821E-08 0.161E-03 -.128E+02 -.612E-08 0.803E+02 0.132E+02 0.114E-06 -.886E+02 -.352E+00 0.000E+00 0.817E+01 -.940E-04 0.821E-08 -.161E-03 ----------------------------------------------------------------------------------------------- 0.116E-09 0.107E-09 0.159E-09 0.339E-12 -.372E-12 -.341E-12 -.426E-13 -.888E-14 0.195E-13 -.252E-10 -.335E-10 0.202E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44709 -0.00000 3.87110 -0.009158 -0.000000 -0.008610 5.54460 -0.00000 5.49309 0.009158 -0.000000 0.008610 2.93342 -0.00000 8.89758 -0.003959 -0.000000 0.000859 16.05827 -0.00000 0.46661 0.003959 -0.000000 -0.000859 23.03455 4.93518 7.79763 -0.011003 -0.001268 0.000248 15.88089 4.93518 1.33426 0.011003 -0.001268 -0.000248 5.91901 3.09396 1.45041 0.011003 0.001268 -0.000248 13.07268 3.09396 7.91378 -0.011003 0.001268 0.000248 9.49584 -0.00000 4.68209 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.51491 4.01457 4.74017 -0.000000 -0.000000 -0.000000 14.47678 4.01457 4.62402 -0.000000 -0.000000 -0.000000 19.73222 4.01552 2.13713 -0.023272 0.007525 0.001814 19.18322 4.01552 6.99475 0.023272 0.007525 -0.001814 9.22134 4.01362 7.11091 0.023272 -0.007525 -0.001814 9.77034 4.01362 2.25328 -0.023272 -0.007525 0.001814 21.35596 5.27533 4.71669 -0.002051 0.002989 -0.039229 17.55948 5.27533 4.41519 0.002051 0.002989 0.039229 7.59761 2.75381 4.53134 0.002051 -0.002989 0.039229 11.39408 2.75381 4.83285 -0.002051 -0.002989 -0.039229 17.06092 2.75357 9.27471 -0.013586 -0.018836 0.009542 21.85452 2.75357 -0.14282 0.013586 -0.018836 -0.009542 11.89264 5.27557 -0.02667 0.013586 0.018836 -0.009542 7.09905 5.27557 9.39086 -0.013586 0.018836 0.009542 3.91442 -0.00000 2.55801 -0.008277 -0.000000 0.008553 15.07727 -0.00000 6.80618 0.008277 -0.000000 -0.008553 2.26990 -0.00000 5.80144 -0.016053 -0.000000 0.004622 16.72179 -0.00000 3.56275 0.016053 -0.000000 -0.004622 23.45007 6.23338 1.00606 0.007163 0.001791 0.002582 15.46537 6.23338 8.12582 -0.007163 0.001791 -0.002582 5.50349 1.79576 8.24197 -0.007163 -0.001791 -0.002582 13.48820 1.79576 1.12222 0.007163 -0.001791 0.002582 20.46034 3.86441 8.58004 0.008230 -0.015815 0.023477 18.45510 3.86441 0.55184 -0.008230 -0.015815 -0.023477 8.49322 4.16473 0.66799 -0.008230 0.015815 -0.023477 10.49846 4.16473 8.69620 0.008230 0.015815 0.023477 20.95049 4.16909 3.82091 -0.008492 0.003206 -0.007742 17.96495 4.16909 5.31097 0.008492 0.003206 0.007742 8.00308 3.86005 5.42712 0.008492 -0.003206 0.007742 10.98861 3.86005 3.93706 -0.008492 -0.003206 -0.007742 20.77488 5.08474 6.05945 -0.006849 0.003347 0.025682 18.14056 5.08474 3.07243 0.006849 0.003347 -0.025682 8.17869 2.94439 3.18859 0.006849 -0.003347 -0.025682 10.81300 2.94439 6.17560 -0.006849 -0.003347 0.025682 20.91109 6.59069 4.13183 -0.004851 0.000663 -0.010947 18.00435 6.59069 5.00005 0.004851 0.000663 0.010947 8.04247 1.43845 5.11621 0.004851 -0.000663 0.010947 10.94922 1.43845 4.24798 -0.004851 -0.000663 -0.010947 20.40378 1.45133 8.87840 0.013834 0.036077 0.013390 18.51166 1.45133 0.25349 -0.013834 0.036077 -0.013390 8.54978 6.57781 0.36964 -0.013834 -0.036077 -0.013390 10.44191 6.57781 8.99455 0.013834 -0.036077 0.013390 21.31805 2.95586 1.23513 0.008083 0.004422 -0.017129 17.59739 2.95586 7.89675 -0.008083 0.004422 0.017129 7.63551 5.07328 8.01290 -0.008083 -0.004422 0.017129 11.35618 5.07328 1.35129 0.008083 -0.004422 -0.017129 22.84315 5.34776 4.81822 0.016303 -0.007867 0.005707 16.07229 5.34776 4.31366 -0.016303 -0.007867 -0.005707 6.11042 2.68138 4.42981 -0.016303 0.007867 -0.005707 12.88127 2.68138 4.93438 0.016303 0.007867 0.005707 3.40154 2.69403 0.11006 -0.040042 0.011694 -0.004315 15.59015 2.69403 9.25413 0.040042 0.011694 0.004315 25.55203 5.33511 9.13797 0.040042 -0.011694 0.004315 13.36341 5.33511 -0.00609 -0.040042 -0.011694 -0.004315 0.75125 -0.00000 1.93251 -0.011828 -0.000000 0.010210 18.24043 -0.00000 7.43168 0.011828 -0.000000 -0.010210 10.01196 -0.00000 6.64604 0.007544 -0.000000 -0.011492 8.97973 -0.00000 2.71815 -0.007544 -0.000000 0.011492 3.65423 2.74465 6.13205 0.006867 0.047694 -0.036567 15.33745 2.74465 3.23214 -0.006867 0.047694 0.036567 25.29933 5.28449 3.11599 -0.006867 -0.047694 0.036567 13.61611 5.28449 6.01589 0.006867 -0.047694 -0.036567 20.45450 5.84185 1.48577 0.004515 0.000171 0.010256 18.46094 5.84185 7.64611 -0.004515 0.000171 -0.010256 8.49906 2.18728 7.76226 -0.004515 -0.000171 -0.010256 10.49262 2.18728 1.60193 0.004515 -0.000171 0.010256 19.85167 2.19454 6.23533 0.014961 -0.009271 -0.020901 19.06377 2.19454 2.89655 -0.014961 -0.009271 0.020901 9.10189 5.83459 3.01270 -0.014961 0.009271 0.020901 9.88980 5.83459 6.35149 0.014961 0.009271 -0.020901 3.61152 3.00006 3.19834 -0.010282 0.020111 0.000647 15.38017 3.00006 6.16585 0.010282 0.020111 -0.000647 25.34204 5.02908 6.04969 0.010282 -0.020111 -0.000647 13.57340 5.02908 3.08219 -0.010282 -0.020111 0.000647 12.29258 -0.00000 7.92689 0.012326 -0.000000 -0.027112 6.69911 -0.00000 1.43730 -0.012326 -0.000000 0.027112 1.71569 -0.00000 2.12450 0.003520 -0.000000 -0.019296 17.27600 -0.00000 7.23969 -0.003520 -0.000000 0.019296 0.30410 -0.00000 2.79447 -0.016122 -0.000000 0.026261 18.68759 -0.00000 6.56972 0.016122 -0.000000 -0.026261 10.92981 -0.00000 7.03918 0.018073 -0.000000 0.020886 8.06188 -0.00000 2.32501 -0.018073 -0.000000 -0.020886 9.42166 -0.00000 7.41744 -0.009193 -0.000000 0.005626 9.57002 -0.00000 1.94675 0.009193 -0.000000 -0.005626 4.27362 2.44972 6.86567 0.023380 -0.022468 0.036101 14.71807 2.44972 2.49852 -0.023380 -0.022468 -0.036101 24.67994 5.57942 2.38237 -0.023380 0.022468 -0.036101 14.23550 5.57942 6.74952 0.023380 0.022468 0.036101 3.12529 1.93896 5.90026 -0.011648 -0.031259 0.001203 15.86639 1.93896 3.46393 0.011648 -0.031259 -0.001203 25.82827 6.09017 3.34777 0.011648 0.031259 -0.001203 13.08717 6.09017 5.78411 -0.011648 0.031259 0.001203 21.34790 5.80479 1.06175 -0.003915 0.012037 0.011099 17.56754 5.80479 8.07013 0.003915 0.012037 -0.011099 7.60566 2.22435 8.18629 0.003915 -0.012037 -0.011099 11.38603 2.22435 1.17790 -0.003915 -0.012037 0.011099 20.62752 6.28307 2.35379 0.004496 -0.006060 -0.026271 18.28792 6.28307 6.77809 -0.004496 -0.006060 0.026271 8.32605 1.74607 6.89425 -0.004496 0.006060 0.026271 10.66564 1.74607 2.46994 0.004496 0.006060 -0.026271 20.52055 2.13252 5.52835 -0.012877 0.009269 0.021378 18.39489 2.13252 3.60353 0.012877 0.009269 -0.021378 8.43302 5.89662 3.71969 0.012877 -0.009269 -0.021378 10.55867 5.89662 5.64450 -0.012877 -0.009269 0.021378 20.20931 1.70712 7.01663 0.005572 -0.003449 -0.024283 18.70613 1.70712 2.11525 -0.005572 -0.003449 0.024283 8.74425 6.32202 2.23140 -0.005572 0.003449 0.024283 10.24743 6.32202 7.13279 0.005572 0.003449 -0.024283 3.70113 2.01934 3.10903 0.003594 -0.028060 0.008279 15.29056 2.01934 6.25516 -0.003594 -0.028060 -0.008279 25.25243 6.00980 6.13901 -0.003594 0.028060 -0.008279 13.66301 6.00980 2.99287 0.003594 0.028060 0.008279 22.69533 3.20839 2.49142 0.005435 0.007953 0.005808 16.22011 3.20839 6.64046 -0.005435 0.007953 -0.005808 6.25824 4.82075 6.75661 -0.005435 -0.007953 -0.005808 12.73345 4.82075 2.60758 0.005435 -0.007953 0.005808 13.23838 -0.00000 7.62780 0.014904 -0.000000 -0.034247 5.75331 -0.00000 1.73639 -0.014904 -0.000000 0.034247 12.27753 -0.00000 8.90678 -0.037816 -0.000000 0.039718 6.71415 -0.00000 0.45741 0.037816 -0.000000 -0.039718 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8467889124 eV energy without entropy= -689.8467889124 energy(sigma->0) = -689.84678891 d Force = 0.6443224E-03[-0.266E-04, 0.132E-02] d Energy = 0.5942588E-03 0.501E-04 d Force =-0.4150888E+00[-0.413E+00,-0.417E+00] d Ewald =-0.6594615E+00 0.244E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1039159E-02 (-0.5396449E-01) number of electron 560.0000008 magnetization augmentation part 35.0800119 magnetization free energy = -0.677555265995E+03 energy without entropy= -0.677555265995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1060266E-02 (-0.1216299E-02) number of electron 560.0000008 magnetization augmentation part 35.0830568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9171 0.9171 free energy = -0.677556326262E+03 energy without entropy= -0.677556326262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7030557E-04 (-0.2264137E-04) number of electron 560.0000008 magnetization augmentation part 35.0839784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4800 1.0279 1.9321 free energy = -0.677556255956E+03 energy without entropy= -0.677556255956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2126604E-04 (-0.1850347E-04) number of electron 560.0000008 magnetization augmentation part 35.0837403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 2.1945 0.9771 0.8853 free energy = -0.677556234690E+03 energy without entropy= -0.677556234690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.2349843E-05 (-0.3017176E-05) number of electron 560.0000008 magnetization augmentation part 35.0837403 magnetization free energy = -0.677556237040E+03 energy without entropy= -0.677556237040E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5450 2 -35.5450 3 -35.1713 4 -35.1713 5 -35.0950 6 -35.0950 7 -35.0950 8 -35.0950 9 -39.1726 10 -39.2108 11 -39.1006 12 -39.1006 13 -39.0845 14 -39.0845 15 -39.0845 16 -39.0845 17 -95.1580 18 -95.1580 19 -95.1580 20 -95.1580 21 -94.8865 22 -94.8865 23 -94.8865 24 -94.8865 25 -93.9018 26 -93.9018 27 -93.3657 28 -93.3657 29 -93.2612 30 -93.2612 31 -93.2612 32 -93.2612 33 -74.4447 34 -74.4447 35 -74.4447 36 -74.4447 37 -74.6538 38 -74.6539 39 -74.6538 40 -74.6539 41 -74.6436 42 -74.6435 43 -74.6436 44 -74.6435 45 -74.8367 46 -74.8367 47 -74.8367 48 -74.8367 49 -74.6230 50 -74.6230 51 -74.6230 52 -74.6230 53 -74.5473 54 -74.5473 55 -74.5473 56 -74.5473 57 -74.7290 58 -74.7290 59 -74.7290 60 -74.7290 61 -74.2150 62 -74.2150 63 -74.2150 64 -74.2150 65 -75.2420 66 -75.2420 67 -74.9369 68 -74.9369 69 -75.1378 70 -75.1378 71 -75.1378 72 -75.1378 73 -74.8890 74 -74.8890 75 -74.8890 76 -74.8890 77 -75.3515 78 -75.3515 79 -75.3515 80 -75.3515 81 -75.1717 82 -75.1717 83 -75.1717 84 -75.1717 85 -75.0949 86 -75.0949 87 -38.7596 88 -38.7596 89 -39.1499 90 -39.1499 91 -38.0877 92 -38.0877 93 -39.0087 94 -39.0087 95 -38.2938 96 -38.2938 97 -38.2938 98 -38.2938 99 -38.6029 100 -38.6029 101 -38.6029 102 -38.6029 103 -38.2762 104 -38.2762 105 -38.2762 106 -38.2762 107 -38.5266 108 -38.5266 109 -38.5266 110 -38.5266 111 -39.1149 112 -39.1149 113 -39.1149 114 -39.1149 115 -38.7884 116 -38.7884 117 -38.7884 118 -38.7884 119 -38.6572 120 -38.6573 121 -38.6572 122 -38.6573 123 -38.5231 124 -38.5231 125 -38.5231 126 -38.5231 127 -38.6077 128 -38.6077 129 -38.7713 130 -38.7713 E-fermi : -0.2874 XC(G=0): -8.5130 alpha+bet : -7.6839 Fermi energy: -0.2873595558 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2608 2.00000 2 -28.2608 2.00000 3 -27.9048 2.00000 4 -27.9047 2.00000 5 -27.8234 2.00000 6 -27.8234 2.00000 7 -27.8173 2.00000 8 -27.8172 2.00000 9 -23.5781 2.00000 10 -23.5695 2.00000 11 -23.5133 2.00000 12 -23.5105 2.00000 13 -23.2792 2.00000 14 -23.2736 2.00000 15 -23.2193 2.00000 16 -23.2148 2.00000 17 -20.1182 2.00000 18 -20.0954 2.00000 19 -20.0529 2.00000 20 -20.0330 2.00000 21 -19.9677 2.00000 22 -19.9454 2.00000 23 -19.9349 2.00000 24 -19.9322 2.00000 25 -19.8797 2.00000 26 -19.8611 2.00000 27 -19.8407 2.00000 28 -19.8400 2.00000 29 -19.7504 2.00000 30 -19.7472 2.00000 31 -19.7134 2.00000 32 -19.7063 2.00000 33 -19.7015 2.00000 34 -19.6939 2.00000 35 -19.6840 2.00000 36 -19.6698 2.00000 37 -19.4469 2.00000 38 -19.4204 2.00000 39 -19.3944 2.00000 40 -19.3939 2.00000 41 -19.3430 2.00000 42 -19.3408 2.00000 43 -19.3249 2.00000 44 -19.3213 2.00000 45 -19.3024 2.00000 46 -19.2990 2.00000 47 -19.2499 2.00000 48 -19.2376 2.00000 49 -19.2164 2.00000 50 -19.1752 2.00000 51 -19.1264 2.00000 52 -19.1104 2.00000 53 -19.1058 2.00000 54 -19.0913 2.00000 55 -19.0451 2.00000 56 -19.0428 2.00000 57 -19.0397 2.00000 58 -19.0248 2.00000 59 -18.9912 2.00000 60 -18.9679 2.00000 61 -18.9334 2.00000 62 -18.9066 2.00000 63 -13.5520 2.00000 64 -13.5507 2.00000 65 -13.0056 2.00000 66 -13.0001 2.00000 67 -12.9451 2.00000 68 -12.9425 2.00000 69 -12.8720 2.00000 70 -12.8690 2.00000 71 -11.7615 2.00000 72 -11.7597 2.00000 73 -11.7589 2.00000 74 -11.7589 2.00000 75 -11.7351 2.00000 76 -11.7350 2.00000 77 -11.4394 2.00000 78 -11.4344 2.00000 79 -11.4095 2.00000 80 -11.4094 2.00000 81 -11.4040 2.00000 82 -11.4025 2.00000 83 -11.3892 2.00000 84 -11.3891 2.00000 85 -11.3645 2.00000 86 -11.3624 2.00000 87 -11.3365 2.00000 88 -11.3324 2.00000 89 -11.3101 2.00000 90 -11.3072 2.00000 91 -11.3067 2.00000 92 -11.3052 2.00000 93 -11.2952 2.00000 94 -11.2931 2.00000 95 -9.6221 2.00000 96 -9.4557 2.00000 97 -9.4166 2.00000 98 -9.2747 2.00000 99 -9.2520 2.00000 100 -9.0405 2.00000 101 -9.0302 2.00000 102 -8.8799 2.00000 103 -8.1664 2.00000 104 -8.0421 2.00000 105 -7.9571 2.00000 106 -7.9014 2.00000 107 -7.8970 2.00000 108 -7.8681 2.00000 109 -7.7997 2.00000 110 -7.7924 2.00000 111 -7.7690 2.00000 112 -7.6914 2.00000 113 -7.6837 2.00000 114 -7.6501 2.00000 115 -7.6432 2.00000 116 -7.6094 2.00000 117 -7.5798 2.00000 118 -7.5489 2.00000 119 -7.5067 2.00000 120 -7.5006 2.00000 121 -7.4411 2.00000 122 -7.3589 2.00000 123 -7.3491 2.00000 124 -7.2440 2.00000 125 -7.1629 2.00000 126 -7.1570 2.00000 127 -7.1268 2.00000 128 -7.0487 2.00000 129 -6.9449 2.00000 130 -6.9043 2.00000 131 -6.8095 2.00000 132 -6.8026 2.00000 133 -6.7658 2.00000 134 -6.7502 2.00000 135 -6.7044 2.00000 136 -6.6653 2.00000 137 -6.5563 2.00000 138 -6.5443 2.00000 139 -6.5440 2.00000 140 -6.4263 2.00000 141 -6.4068 2.00000 142 -6.4009 2.00000 143 -6.2771 2.00000 144 -6.2694 2.00000 145 -6.1178 2.00000 146 -6.1142 2.00000 147 -5.9293 2.00000 148 -5.8890 2.00000 149 -5.5366 2.00000 150 -5.5003 2.00000 151 -5.3669 2.00000 152 -5.3504 2.00000 153 -5.1375 2.00000 154 -5.0888 2.00000 155 -5.0727 2.00000 156 -5.0128 2.00000 157 -5.0125 2.00000 158 -4.8484 2.00000 159 -4.7489 2.00000 160 -4.7324 2.00000 161 -4.7250 2.00000 162 -4.6155 2.00000 163 -4.6151 2.00000 164 -4.5671 2.00000 165 -4.5129 2.00000 166 -4.4872 2.00000 167 -4.3300 2.00000 168 -4.3153 2.00000 169 -3.9749 2.00000 170 -3.8866 2.00000 171 -3.8531 2.00000 172 -3.8155 2.00000 173 -3.7833 2.00000 174 -3.7585 2.00000 175 -3.6830 2.00000 176 -3.6578 2.00000 177 -3.6418 2.00000 178 -3.6061 2.00000 179 -3.5686 2.00000 180 -3.5185 2.00000 181 -3.4325 2.00000 182 -3.4253 2.00000 183 -3.4208 2.00000 184 -3.4022 2.00000 185 -3.3660 2.00000 186 -3.3476 2.00000 187 -3.3210 2.00000 188 -3.2906 2.00000 189 -3.2886 2.00000 190 -3.2627 2.00000 191 -3.2049 2.00000 192 -3.1629 2.00000 193 -3.1445 2.00000 194 -3.1198 2.00000 195 -3.0864 2.00000 196 -3.0124 2.00000 197 -3.0058 2.00000 198 -2.9921 2.00000 199 -2.9723 2.00000 200 -2.9186 2.00000 201 -2.9044 2.00000 202 -2.8290 2.00000 203 -2.7749 2.00000 204 -2.7633 2.00000 205 -2.7564 2.00000 206 -2.7210 2.00000 207 -2.7064 2.00000 208 -2.6908 2.00000 209 -2.5784 2.00000 210 -2.5612 2.00000 211 -2.4747 2.00000 212 -2.4412 2.00000 213 -2.4406 2.00000 214 -2.4270 2.00000 215 -2.3590 2.00000 216 -2.3556 2.00000 217 -2.3452 2.00000 218 -2.2813 2.00000 219 -2.2630 2.00000 220 -2.1895 2.00000 221 -2.1186 2.00000 222 -2.1099 2.00000 223 -2.1032 2.00000 224 -1.9781 2.00000 225 -1.9764 2.00000 226 -1.9620 2.00000 227 -1.9450 2.00000 228 -1.9298 2.00000 229 -1.7181 2.00000 230 -1.7175 2.00000 231 -1.7151 2.00000 232 -1.6939 2.00000 233 -1.6611 2.00000 234 -1.6580 2.00000 235 -1.5975 2.00000 236 -1.5613 2.00000 237 -1.4665 2.00000 238 -1.4608 2.00000 239 -1.4509 2.00000 240 -1.3773 2.00000 241 -1.3446 2.00000 242 -1.3420 2.00000 243 -1.3313 2.00000 244 -1.3282 2.00000 245 -1.3021 2.00000 246 -1.2563 2.00000 247 -1.2503 2.00000 248 -1.2298 2.00000 249 -1.2281 2.00000 250 -1.2036 2.00000 251 -1.1672 2.00000 252 -1.1386 2.00000 253 -1.1373 2.00000 254 -1.1085 2.00000 255 -1.1077 2.00000 256 -1.0916 2.00000 257 -1.0745 2.00000 258 -1.0654 2.00000 259 -1.0511 2.00000 260 -1.0423 2.00000 261 -1.0225 2.00000 262 -1.0176 2.00000 263 -1.0107 2.00000 264 -1.0068 2.00000 265 -1.0022 2.00000 266 -0.9864 2.00000 267 -0.9335 2.00000 268 -0.9287 2.00000 269 -0.9025 2.00000 270 -0.8871 2.00000 271 -0.8436 2.00000 272 -0.8430 2.00000 273 -0.8413 2.00000 274 -0.8130 2.00000 275 -0.7393 2.00000 276 -0.7344 2.00000 277 -0.7340 2.00000 278 -0.7271 2.00000 279 -0.5298 2.00000 280 -0.5200 2.00000 281 4.4173 0.00000 282 5.5480 0.00000 283 5.7305 0.00000 284 6.0355 0.00000 285 6.1541 0.00000 286 6.3149 0.00000 287 6.3738 0.00000 288 6.4368 0.00000 289 6.5822 0.00000 290 6.6742 0.00000 291 6.7822 0.00000 292 6.8742 0.00000 293 6.9431 0.00000 294 6.9648 0.00000 295 7.1098 0.00000 296 7.1216 0.00000 297 7.1520 0.00000 298 7.2120 0.00000 299 7.3498 0.00000 300 7.4338 0.00000 301 7.4416 0.00000 302 7.4508 0.00000 303 7.5301 0.00000 304 7.5342 0.00000 305 7.5498 0.00000 306 7.5811 0.00000 307 7.5821 0.00000 308 7.6839 0.00000 309 7.7247 0.00000 310 7.7408 0.00000 311 7.7812 0.00000 312 7.7909 0.00000 313 7.8103 0.00000 314 7.8992 0.00000 315 7.9010 0.00000 316 7.9125 0.00000 317 7.9525 0.00000 318 7.9573 0.00000 319 7.9804 0.00000 320 8.0225 0.00000 321 8.0356 0.00000 322 8.0671 0.00000 323 8.1025 0.00000 324 8.1723 0.00000 325 8.2197 0.00000 326 8.2264 0.00000 327 8.2292 0.00000 328 8.2617 0.00000 329 8.3273 0.00000 330 8.3634 0.00000 331 8.4095 0.00000 332 8.4474 0.00000 333 8.4575 0.00000 334 8.4597 0.00000 335 8.4877 0.00000 336 8.5306 0.00000 337 8.5458 0.00000 338 8.5628 0.00000 339 8.6673 0.00000 340 8.6837 0.00000 341 8.6839 0.00000 342 8.7123 0.00000 343 8.7292 0.00000 344 8.7496 0.00000 345 8.7548 0.00000 346 8.8175 0.00000 347 8.8479 0.00000 348 8.8874 0.00000 349 8.9048 0.00000 350 8.9817 0.00000 351 8.9962 0.00000 352 9.0043 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2608 2.00000 2 -28.2608 2.00000 3 -27.9048 2.00000 4 -27.9048 2.00000 5 -27.8234 2.00000 6 -27.8234 2.00000 7 -27.8173 2.00000 8 -27.8172 2.00000 9 -23.5774 2.00000 10 -23.5702 2.00000 11 -23.5141 2.00000 12 -23.5097 2.00000 13 -23.2797 2.00000 14 -23.2732 2.00000 15 -23.2188 2.00000 16 -23.2152 2.00000 17 -20.1181 2.00000 18 -20.0948 2.00000 19 -20.0531 2.00000 20 -20.0341 2.00000 21 -19.9654 2.00000 22 -19.9441 2.00000 23 -19.9358 2.00000 24 -19.9334 2.00000 25 -19.8803 2.00000 26 -19.8614 2.00000 27 -19.8410 2.00000 28 -19.8400 2.00000 29 -19.7489 2.00000 30 -19.7485 2.00000 31 -19.7172 2.00000 32 -19.7041 2.00000 33 -19.6975 2.00000 34 -19.6927 2.00000 35 -19.6880 2.00000 36 -19.6691 2.00000 37 -19.4453 2.00000 38 -19.4206 2.00000 39 -19.3959 2.00000 40 -19.3947 2.00000 41 -19.3470 2.00000 42 -19.3371 2.00000 43 -19.3239 2.00000 44 -19.3227 2.00000 45 -19.3026 2.00000 46 -19.2964 2.00000 47 -19.2567 2.00000 48 -19.2341 2.00000 49 -19.2093 2.00000 50 -19.1805 2.00000 51 -19.1253 2.00000 52 -19.1105 2.00000 53 -19.1055 2.00000 54 -19.0921 2.00000 55 -19.0450 2.00000 56 -19.0429 2.00000 57 -19.0402 2.00000 58 -19.0241 2.00000 59 -18.9913 2.00000 60 -18.9677 2.00000 61 -18.9334 2.00000 62 -18.9068 2.00000 63 -13.5513 2.00000 64 -13.5513 2.00000 65 -13.0032 2.00000 66 -13.0027 2.00000 67 -12.9440 2.00000 68 -12.9437 2.00000 69 -12.8705 2.00000 70 -12.8701 2.00000 71 -11.7609 2.00000 72 -11.7604 2.00000 73 -11.7591 2.00000 74 -11.7587 2.00000 75 -11.7351 2.00000 76 -11.7350 2.00000 77 -11.4374 2.00000 78 -11.4372 2.00000 79 -11.4107 2.00000 80 -11.4106 2.00000 81 -11.4006 2.00000 82 -11.4004 2.00000 83 -11.3911 2.00000 84 -11.3905 2.00000 85 -11.3632 2.00000 86 -11.3632 2.00000 87 -11.3344 2.00000 88 -11.3343 2.00000 89 -11.3089 2.00000 90 -11.3085 2.00000 91 -11.3063 2.00000 92 -11.3061 2.00000 93 -11.2940 2.00000 94 -11.2940 2.00000 95 -9.6099 2.00000 96 -9.4881 2.00000 97 -9.4009 2.00000 98 -9.2887 2.00000 99 -9.2101 2.00000 100 -9.0924 2.00000 101 -8.9971 2.00000 102 -8.8862 2.00000 103 -8.1576 2.00000 104 -8.0435 2.00000 105 -7.9909 2.00000 106 -7.8971 2.00000 107 -7.8770 2.00000 108 -7.8633 2.00000 109 -7.8003 2.00000 110 -7.7979 2.00000 111 -7.7400 2.00000 112 -7.7400 2.00000 113 -7.6464 2.00000 114 -7.6443 2.00000 115 -7.6288 2.00000 116 -7.6195 2.00000 117 -7.5750 2.00000 118 -7.5706 2.00000 119 -7.5052 2.00000 120 -7.4977 2.00000 121 -7.4299 2.00000 122 -7.3753 2.00000 123 -7.3106 2.00000 124 -7.2566 2.00000 125 -7.1846 2.00000 126 -7.1528 2.00000 127 -7.1314 2.00000 128 -7.1262 2.00000 129 -6.8892 2.00000 130 -6.8750 2.00000 131 -6.8388 2.00000 132 -6.8036 2.00000 133 -6.7587 2.00000 134 -6.7116 2.00000 135 -6.7047 2.00000 136 -6.6626 2.00000 137 -6.5979 2.00000 138 -6.5599 2.00000 139 -6.5241 2.00000 140 -6.4201 2.00000 141 -6.4106 2.00000 142 -6.4044 2.00000 143 -6.2732 2.00000 144 -6.2712 2.00000 145 -6.1241 2.00000 146 -6.1058 2.00000 147 -5.9214 2.00000 148 -5.8975 2.00000 149 -5.5249 2.00000 150 -5.5077 2.00000 151 -5.3868 2.00000 152 -5.3469 2.00000 153 -5.1159 2.00000 154 -5.0998 2.00000 155 -5.0768 2.00000 156 -5.0251 2.00000 157 -4.9362 2.00000 158 -4.9066 2.00000 159 -4.7536 2.00000 160 -4.7474 2.00000 161 -4.6595 2.00000 162 -4.6378 2.00000 163 -4.6039 2.00000 164 -4.5843 2.00000 165 -4.5136 2.00000 166 -4.5040 2.00000 167 -4.3374 2.00000 168 -4.3119 2.00000 169 -3.9843 2.00000 170 -3.9000 2.00000 171 -3.8329 2.00000 172 -3.8133 2.00000 173 -3.7808 2.00000 174 -3.7516 2.00000 175 -3.7010 2.00000 176 -3.6938 2.00000 177 -3.6065 2.00000 178 -3.6008 2.00000 179 -3.5738 2.00000 180 -3.5411 2.00000 181 -3.4311 2.00000 182 -3.4254 2.00000 183 -3.4037 2.00000 184 -3.3903 2.00000 185 -3.3475 2.00000 186 -3.3452 2.00000 187 -3.3241 2.00000 188 -3.3163 2.00000 189 -3.2757 2.00000 190 -3.2624 2.00000 191 -3.2154 2.00000 192 -3.1418 2.00000 193 -3.1362 2.00000 194 -3.1081 2.00000 195 -3.0833 2.00000 196 -3.0518 2.00000 197 -3.0452 2.00000 198 -3.0003 2.00000 199 -2.9522 2.00000 200 -2.8962 2.00000 201 -2.8664 2.00000 202 -2.8555 2.00000 203 -2.7629 2.00000 204 -2.7619 2.00000 205 -2.7399 2.00000 206 -2.7262 2.00000 207 -2.7104 2.00000 208 -2.6948 2.00000 209 -2.5872 2.00000 210 -2.5551 2.00000 211 -2.4660 2.00000 212 -2.4630 2.00000 213 -2.4121 2.00000 214 -2.4084 2.00000 215 -2.3687 2.00000 216 -2.3549 2.00000 217 -2.3491 2.00000 218 -2.3218 2.00000 219 -2.2687 2.00000 220 -2.1636 2.00000 221 -2.1284 2.00000 222 -2.1048 2.00000 223 -2.0952 2.00000 224 -1.9858 2.00000 225 -1.9811 2.00000 226 -1.9568 2.00000 227 -1.9516 2.00000 228 -1.9367 2.00000 229 -1.7182 2.00000 230 -1.7154 2.00000 231 -1.6998 2.00000 232 -1.6855 2.00000 233 -1.6772 2.00000 234 -1.6324 2.00000 235 -1.5850 2.00000 236 -1.5819 2.00000 237 -1.4812 2.00000 238 -1.4778 2.00000 239 -1.4342 2.00000 240 -1.3700 2.00000 241 -1.3680 2.00000 242 -1.3435 2.00000 243 -1.3148 2.00000 244 -1.3126 2.00000 245 -1.2971 2.00000 246 -1.2665 2.00000 247 -1.2607 2.00000 248 -1.2467 2.00000 249 -1.2189 2.00000 250 -1.1864 2.00000 251 -1.1768 2.00000 252 -1.1450 2.00000 253 -1.1383 2.00000 254 -1.1353 2.00000 255 -1.1027 2.00000 256 -1.0995 2.00000 257 -1.0856 2.00000 258 -1.0526 2.00000 259 -1.0416 2.00000 260 -1.0309 2.00000 261 -1.0273 2.00000 262 -1.0108 2.00000 263 -1.0019 2.00000 264 -0.9972 2.00000 265 -0.9764 2.00000 266 -0.9611 2.00000 267 -0.9513 2.00000 268 -0.9371 2.00000 269 -0.9141 2.00000 270 -0.8978 2.00000 271 -0.8768 2.00000 272 -0.8438 2.00000 273 -0.8428 2.00000 274 -0.8083 2.00000 275 -0.7546 2.00000 276 -0.7413 2.00000 277 -0.7290 2.00000 278 -0.6860 2.00000 279 -0.5386 2.00000 280 -0.5279 2.00000 281 4.7660 0.00000 282 4.9288 0.00000 283 5.8434 0.00000 284 5.9116 0.00000 285 6.1848 0.00000 286 6.3686 0.00000 287 6.3942 0.00000 288 6.4899 0.00000 289 6.6411 0.00000 290 6.7505 0.00000 291 6.8786 0.00000 292 6.9654 0.00000 293 7.0134 0.00000 294 7.0326 0.00000 295 7.0412 0.00000 296 7.1754 0.00000 297 7.1833 0.00000 298 7.2929 0.00000 299 7.3055 0.00000 300 7.3124 0.00000 301 7.3827 0.00000 302 7.3993 0.00000 303 7.4964 0.00000 304 7.5465 0.00000 305 7.5631 0.00000 306 7.6053 0.00000 307 7.6424 0.00000 308 7.6468 0.00000 309 7.6688 0.00000 310 7.7205 0.00000 311 7.7416 0.00000 312 7.7660 0.00000 313 7.7912 0.00000 314 7.8124 0.00000 315 7.8495 0.00000 316 7.9025 0.00000 317 7.9195 0.00000 318 7.9768 0.00000 319 7.9897 0.00000 320 8.0161 0.00000 321 8.0522 0.00000 322 8.1097 0.00000 323 8.1113 0.00000 324 8.1600 0.00000 325 8.2204 0.00000 326 8.2265 0.00000 327 8.2500 0.00000 328 8.2735 0.00000 329 8.3247 0.00000 330 8.3363 0.00000 331 8.3377 0.00000 332 8.3934 0.00000 333 8.4339 0.00000 334 8.4708 0.00000 335 8.5141 0.00000 336 8.5548 0.00000 337 8.5554 0.00000 338 8.6051 0.00000 339 8.6308 0.00000 340 8.6874 0.00000 341 8.7067 0.00000 342 8.7135 0.00000 343 8.7288 0.00000 344 8.7531 0.00000 345 8.7723 0.00000 346 8.8110 0.00000 347 8.8792 0.00000 348 8.9089 0.00000 349 8.9167 0.00000 350 8.9496 0.00000 351 8.9732 0.00000 352 9.0089 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2608 2.00000 2 -28.2608 2.00000 3 -27.9048 2.00000 4 -27.9047 2.00000 5 -27.8234 2.00000 6 -27.8234 2.00000 7 -27.8173 2.00000 8 -27.8172 2.00000 9 -23.5767 2.00000 10 -23.5710 2.00000 11 -23.5149 2.00000 12 -23.5089 2.00000 13 -23.2801 2.00000 14 -23.2728 2.00000 15 -23.2184 2.00000 16 -23.2157 2.00000 17 -20.1183 2.00000 18 -20.0951 2.00000 19 -20.0527 2.00000 20 -20.0332 2.00000 21 -19.9633 2.00000 22 -19.9451 2.00000 23 -19.9363 2.00000 24 -19.9349 2.00000 25 -19.8812 2.00000 26 -19.8603 2.00000 27 -19.8431 2.00000 28 -19.8386 2.00000 29 -19.7499 2.00000 30 -19.7471 2.00000 31 -19.7196 2.00000 32 -19.6988 2.00000 33 -19.6959 2.00000 34 -19.6953 2.00000 35 -19.6907 2.00000 36 -19.6681 2.00000 37 -19.4438 2.00000 38 -19.4208 2.00000 39 -19.3977 2.00000 40 -19.3947 2.00000 41 -19.3514 2.00000 42 -19.3337 2.00000 43 -19.3251 2.00000 44 -19.3207 2.00000 45 -19.3028 2.00000 46 -19.2946 2.00000 47 -19.2630 2.00000 48 -19.2270 2.00000 49 -19.2050 2.00000 50 -19.1865 2.00000 51 -19.1263 2.00000 52 -19.1106 2.00000 53 -19.1050 2.00000 54 -19.0918 2.00000 55 -19.0449 2.00000 56 -19.0430 2.00000 57 -19.0408 2.00000 58 -19.0232 2.00000 59 -18.9914 2.00000 60 -18.9675 2.00000 61 -18.9333 2.00000 62 -18.9070 2.00000 63 -13.5519 2.00000 64 -13.5507 2.00000 65 -13.0054 2.00000 66 -13.0005 2.00000 67 -12.9446 2.00000 68 -12.9427 2.00000 69 -12.8723 2.00000 70 -12.8685 2.00000 71 -11.7608 2.00000 72 -11.7604 2.00000 73 -11.7594 2.00000 74 -11.7586 2.00000 75 -11.7352 2.00000 76 -11.7349 2.00000 77 -11.4392 2.00000 78 -11.4347 2.00000 79 -11.4098 2.00000 80 -11.4092 2.00000 81 -11.4047 2.00000 82 -11.4020 2.00000 83 -11.3900 2.00000 84 -11.3888 2.00000 85 -11.3642 2.00000 86 -11.3632 2.00000 87 -11.3367 2.00000 88 -11.3322 2.00000 89 -11.3105 2.00000 90 -11.3074 2.00000 91 -11.3067 2.00000 92 -11.3048 2.00000 93 -11.2953 2.00000 94 -11.2931 2.00000 95 -9.6221 2.00000 96 -9.4498 2.00000 97 -9.4077 2.00000 98 -9.2667 2.00000 99 -9.2507 2.00000 100 -9.0741 2.00000 101 -9.0612 2.00000 102 -8.8358 2.00000 103 -8.1594 2.00000 104 -8.0493 2.00000 105 -7.9726 2.00000 106 -7.9131 2.00000 107 -7.8903 2.00000 108 -7.8614 2.00000 109 -7.8100 2.00000 110 -7.7996 2.00000 111 -7.7630 2.00000 112 -7.6645 2.00000 113 -7.6615 2.00000 114 -7.6502 2.00000 115 -7.6432 2.00000 116 -7.6102 2.00000 117 -7.5722 2.00000 118 -7.5586 2.00000 119 -7.5062 2.00000 120 -7.4813 2.00000 121 -7.4265 2.00000 122 -7.4018 2.00000 123 -7.3551 2.00000 124 -7.2616 2.00000 125 -7.1556 2.00000 126 -7.1474 2.00000 127 -7.1334 2.00000 128 -7.0643 2.00000 129 -6.9812 2.00000 130 -6.9131 2.00000 131 -6.7735 2.00000 132 -6.7724 2.00000 133 -6.7666 2.00000 134 -6.7182 2.00000 135 -6.6837 2.00000 136 -6.6798 2.00000 137 -6.6083 2.00000 138 -6.5689 2.00000 139 -6.5265 2.00000 140 -6.4132 2.00000 141 -6.4110 2.00000 142 -6.3968 2.00000 143 -6.2817 2.00000 144 -6.2654 2.00000 145 -6.1336 2.00000 146 -6.0942 2.00000 147 -5.9135 2.00000 148 -5.9061 2.00000 149 -5.5565 2.00000 150 -5.4566 2.00000 151 -5.4085 2.00000 152 -5.3435 2.00000 153 -5.1339 2.00000 154 -5.1101 2.00000 155 -5.0340 2.00000 156 -5.0314 2.00000 157 -4.9637 2.00000 158 -4.8595 2.00000 159 -4.7950 2.00000 160 -4.7411 2.00000 161 -4.6733 2.00000 162 -4.6274 2.00000 163 -4.6116 2.00000 164 -4.5515 2.00000 165 -4.5249 2.00000 166 -4.5118 2.00000 167 -4.3417 2.00000 168 -4.3096 2.00000 169 -3.9993 2.00000 170 -3.8795 2.00000 171 -3.8537 2.00000 172 -3.8119 2.00000 173 -3.7761 2.00000 174 -3.7690 2.00000 175 -3.6845 2.00000 176 -3.6544 2.00000 177 -3.6389 2.00000 178 -3.5872 2.00000 179 -3.5641 2.00000 180 -3.5564 2.00000 181 -3.4598 2.00000 182 -3.4231 2.00000 183 -3.4051 2.00000 184 -3.3903 2.00000 185 -3.3564 2.00000 186 -3.3374 2.00000 187 -3.3213 2.00000 188 -3.3039 2.00000 189 -3.2713 2.00000 190 -3.2536 2.00000 191 -3.2145 2.00000 192 -3.1748 2.00000 193 -3.1445 2.00000 194 -3.1036 2.00000 195 -3.0695 2.00000 196 -3.0406 2.00000 197 -3.0262 2.00000 198 -2.9776 2.00000 199 -2.9657 2.00000 200 -2.8935 2.00000 201 -2.8790 2.00000 202 -2.8260 2.00000 203 -2.7699 2.00000 204 -2.7620 2.00000 205 -2.7610 2.00000 206 -2.7260 2.00000 207 -2.7182 2.00000 208 -2.6809 2.00000 209 -2.5987 2.00000 210 -2.5490 2.00000 211 -2.4917 2.00000 212 -2.4510 2.00000 213 -2.4024 2.00000 214 -2.3983 2.00000 215 -2.3868 2.00000 216 -2.3556 2.00000 217 -2.3526 2.00000 218 -2.2682 2.00000 219 -2.2546 2.00000 220 -2.2048 2.00000 221 -2.1139 2.00000 222 -2.1084 2.00000 223 -2.1025 2.00000 224 -1.9922 2.00000 225 -1.9888 2.00000 226 -1.9755 2.00000 227 -1.9497 2.00000 228 -1.9302 2.00000 229 -1.7158 2.00000 230 -1.7080 2.00000 231 -1.7020 2.00000 232 -1.6876 2.00000 233 -1.6798 2.00000 234 -1.6318 2.00000 235 -1.5835 2.00000 236 -1.5787 2.00000 237 -1.4725 2.00000 238 -1.4632 2.00000 239 -1.4598 2.00000 240 -1.3949 2.00000 241 -1.3733 2.00000 242 -1.3278 2.00000 243 -1.3269 2.00000 244 -1.3223 2.00000 245 -1.2901 2.00000 246 -1.2831 2.00000 247 -1.2360 2.00000 248 -1.2248 2.00000 249 -1.2206 2.00000 250 -1.1927 2.00000 251 -1.1751 2.00000 252 -1.1487 2.00000 253 -1.1466 2.00000 254 -1.1276 2.00000 255 -1.0950 2.00000 256 -1.0784 2.00000 257 -1.0760 2.00000 258 -1.0701 2.00000 259 -1.0483 2.00000 260 -1.0459 2.00000 261 -1.0399 2.00000 262 -1.0335 2.00000 263 -0.9881 2.00000 264 -0.9807 2.00000 265 -0.9732 2.00000 266 -0.9609 2.00000 267 -0.9577 2.00000 268 -0.9223 2.00000 269 -0.8993 2.00000 270 -0.8868 2.00000 271 -0.8843 2.00000 272 -0.8687 2.00000 273 -0.8435 2.00000 274 -0.8093 2.00000 275 -0.7505 2.00000 276 -0.7477 2.00000 277 -0.7275 2.00000 278 -0.6926 2.00000 279 -0.5357 2.00000 280 -0.5213 2.00000 281 4.9549 0.00000 282 5.1229 0.00000 283 5.2051 0.00000 284 5.7234 0.00000 285 6.3087 0.00000 286 6.3731 0.00000 287 6.5909 0.00000 288 6.6570 0.00000 289 6.7453 0.00000 290 6.8290 0.00000 291 6.8472 0.00000 292 6.8932 0.00000 293 7.0113 0.00000 294 7.1135 0.00000 295 7.1197 0.00000 296 7.1311 0.00000 297 7.1643 0.00000 298 7.2301 0.00000 299 7.2499 0.00000 300 7.2975 0.00000 301 7.3512 0.00000 302 7.4920 0.00000 303 7.5164 0.00000 304 7.5420 0.00000 305 7.5974 0.00000 306 7.6239 0.00000 307 7.6369 0.00000 308 7.6583 0.00000 309 7.6708 0.00000 310 7.6883 0.00000 311 7.7612 0.00000 312 7.7710 0.00000 313 7.7849 0.00000 314 7.8264 0.00000 315 7.8373 0.00000 316 7.8751 0.00000 317 7.9027 0.00000 318 7.9071 0.00000 319 7.9103 0.00000 320 8.0140 0.00000 321 8.0197 0.00000 322 8.0620 0.00000 323 8.1576 0.00000 324 8.2053 0.00000 325 8.2061 0.00000 326 8.2271 0.00000 327 8.2536 0.00000 328 8.2570 0.00000 329 8.3610 0.00000 330 8.3777 0.00000 331 8.4010 0.00000 332 8.4418 0.00000 333 8.4583 0.00000 334 8.4941 0.00000 335 8.5029 0.00000 336 8.5064 0.00000 337 8.5405 0.00000 338 8.5520 0.00000 339 8.6092 0.00000 340 8.6114 0.00000 341 8.6586 0.00000 342 8.6615 0.00000 343 8.6955 0.00000 344 8.7966 0.00000 345 8.7980 0.00000 346 8.8011 0.00000 347 8.8199 0.00000 348 8.8349 0.00000 349 8.8748 0.00000 350 8.9517 0.00000 351 8.9702 0.00000 352 8.9706 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2608 2.00000 2 -28.2608 2.00000 3 -27.9048 2.00000 4 -27.9047 2.00000 5 -27.8234 2.00000 6 -27.8234 2.00000 7 -27.8173 2.00000 8 -27.8172 2.00000 9 -23.5779 2.00000 10 -23.5692 2.00000 11 -23.5132 2.00000 12 -23.5103 2.00000 13 -23.2796 2.00000 14 -23.2739 2.00000 15 -23.2194 2.00000 16 -23.2150 2.00000 17 -20.1232 2.00000 18 -20.0919 2.00000 19 -20.0677 2.00000 20 -20.0185 2.00000 21 -19.9638 2.00000 22 -19.9505 2.00000 23 -19.9309 2.00000 24 -19.9308 2.00000 25 -19.8740 2.00000 26 -19.8675 2.00000 27 -19.8400 2.00000 28 -19.8378 2.00000 29 -19.7499 2.00000 30 -19.7470 2.00000 31 -19.7181 2.00000 32 -19.7136 2.00000 33 -19.7008 2.00000 34 -19.6930 2.00000 35 -19.6897 2.00000 36 -19.6580 2.00000 37 -19.4406 2.00000 38 -19.4228 2.00000 39 -19.3945 2.00000 40 -19.3930 2.00000 41 -19.3433 2.00000 42 -19.3411 2.00000 43 -19.3250 2.00000 44 -19.3220 2.00000 45 -19.3014 2.00000 46 -19.2939 2.00000 47 -19.2504 2.00000 48 -19.2355 2.00000 49 -19.2192 2.00000 50 -19.1782 2.00000 51 -19.1245 2.00000 52 -19.1134 2.00000 53 -19.1071 2.00000 54 -19.0920 2.00000 55 -19.0463 2.00000 56 -19.0461 2.00000 57 -19.0397 2.00000 58 -19.0246 2.00000 59 -18.9907 2.00000 60 -18.9673 2.00000 61 -18.9336 2.00000 62 -18.9069 2.00000 63 -13.5539 2.00000 64 -13.5534 2.00000 65 -13.0072 2.00000 66 -13.0019 2.00000 67 -12.9372 2.00000 68 -12.9361 2.00000 69 -12.8725 2.00000 70 -12.8679 2.00000 71 -11.7616 2.00000 72 -11.7600 2.00000 73 -11.7599 2.00000 74 -11.7593 2.00000 75 -11.7374 2.00000 76 -11.7368 2.00000 77 -11.4397 2.00000 78 -11.4348 2.00000 79 -11.4102 2.00000 80 -11.4094 2.00000 81 -11.4046 2.00000 82 -11.4025 2.00000 83 -11.3900 2.00000 84 -11.3899 2.00000 85 -11.3644 2.00000 86 -11.3624 2.00000 87 -11.3368 2.00000 88 -11.3323 2.00000 89 -11.3094 2.00000 90 -11.3078 2.00000 91 -11.3073 2.00000 92 -11.3052 2.00000 93 -11.2955 2.00000 94 -11.2929 2.00000 95 -9.5773 2.00000 96 -9.3939 2.00000 97 -9.3704 2.00000 98 -9.3129 2.00000 99 -9.2015 2.00000 100 -9.1146 2.00000 101 -9.0964 2.00000 102 -8.9382 2.00000 103 -8.1230 2.00000 104 -8.1030 2.00000 105 -8.0350 2.00000 106 -7.8994 2.00000 107 -7.8881 2.00000 108 -7.8690 2.00000 109 -7.8011 2.00000 110 -7.7666 2.00000 111 -7.7605 2.00000 112 -7.6958 2.00000 113 -7.6798 2.00000 114 -7.6561 2.00000 115 -7.6387 2.00000 116 -7.6004 2.00000 117 -7.5856 2.00000 118 -7.5392 2.00000 119 -7.4870 2.00000 120 -7.4869 2.00000 121 -7.4634 2.00000 122 -7.3445 2.00000 123 -7.3427 2.00000 124 -7.2564 2.00000 125 -7.2362 2.00000 126 -7.1451 2.00000 127 -7.0553 2.00000 128 -7.0369 2.00000 129 -6.8938 2.00000 130 -6.8932 2.00000 131 -6.8460 2.00000 132 -6.8042 2.00000 133 -6.7309 2.00000 134 -6.7292 2.00000 135 -6.7031 2.00000 136 -6.6732 2.00000 137 -6.5580 2.00000 138 -6.5325 2.00000 139 -6.5002 2.00000 140 -6.4643 2.00000 141 -6.4458 2.00000 142 -6.3347 2.00000 143 -6.3341 2.00000 144 -6.3031 2.00000 145 -6.1198 2.00000 146 -6.1083 2.00000 147 -5.9246 2.00000 148 -5.8863 2.00000 149 -5.5432 2.00000 150 -5.4756 2.00000 151 -5.3513 2.00000 152 -5.3291 2.00000 153 -5.1661 2.00000 154 -5.0960 2.00000 155 -5.0517 2.00000 156 -5.0261 2.00000 157 -4.9927 2.00000 158 -4.8443 2.00000 159 -4.7546 2.00000 160 -4.7196 2.00000 161 -4.7071 2.00000 162 -4.6686 2.00000 163 -4.6388 2.00000 164 -4.5449 2.00000 165 -4.4894 2.00000 166 -4.4534 2.00000 167 -4.4205 2.00000 168 -4.3928 2.00000 169 -3.9595 2.00000 170 -3.9428 2.00000 171 -3.8892 2.00000 172 -3.7852 2.00000 173 -3.7569 2.00000 174 -3.7340 2.00000 175 -3.6505 2.00000 176 -3.6437 2.00000 177 -3.5588 2.00000 178 -3.4968 2.00000 179 -3.4906 2.00000 180 -3.4786 2.00000 181 -3.4768 2.00000 182 -3.4031 2.00000 183 -3.3785 2.00000 184 -3.3738 2.00000 185 -3.3476 2.00000 186 -3.3391 2.00000 187 -3.3039 2.00000 188 -3.2901 2.00000 189 -3.2895 2.00000 190 -3.2428 2.00000 191 -3.2335 2.00000 192 -3.2159 2.00000 193 -3.1805 2.00000 194 -3.1269 2.00000 195 -3.1059 2.00000 196 -3.0703 2.00000 197 -3.0474 2.00000 198 -3.0333 2.00000 199 -2.9763 2.00000 200 -2.9488 2.00000 201 -2.9040 2.00000 202 -2.8272 2.00000 203 -2.8206 2.00000 204 -2.8072 2.00000 205 -2.7913 2.00000 206 -2.7835 2.00000 207 -2.7147 2.00000 208 -2.7004 2.00000 209 -2.5739 2.00000 210 -2.5591 2.00000 211 -2.4746 2.00000 212 -2.4321 2.00000 213 -2.4263 2.00000 214 -2.4031 2.00000 215 -2.3752 2.00000 216 -2.3615 2.00000 217 -2.3272 2.00000 218 -2.1979 2.00000 219 -2.1952 2.00000 220 -2.1703 2.00000 221 -2.1264 2.00000 222 -2.1114 2.00000 223 -2.0660 2.00000 224 -1.9872 2.00000 225 -1.9660 2.00000 226 -1.9640 2.00000 227 -1.9640 2.00000 228 -1.9541 2.00000 229 -1.7007 2.00000 230 -1.6887 2.00000 231 -1.6870 2.00000 232 -1.6861 2.00000 233 -1.6720 2.00000 234 -1.6564 2.00000 235 -1.6049 2.00000 236 -1.5923 2.00000 237 -1.5005 2.00000 238 -1.4552 2.00000 239 -1.4538 2.00000 240 -1.3735 2.00000 241 -1.3565 2.00000 242 -1.3372 2.00000 243 -1.3268 2.00000 244 -1.3104 2.00000 245 -1.3013 2.00000 246 -1.2732 2.00000 247 -1.2379 2.00000 248 -1.2303 2.00000 249 -1.2210 2.00000 250 -1.1804 2.00000 251 -1.1694 2.00000 252 -1.1390 2.00000 253 -1.1386 2.00000 254 -1.1182 2.00000 255 -1.1064 2.00000 256 -1.0919 2.00000 257 -1.0838 2.00000 258 -1.0777 2.00000 259 -1.0733 2.00000 260 -1.0410 2.00000 261 -1.0348 2.00000 262 -1.0251 2.00000 263 -1.0065 2.00000 264 -1.0003 2.00000 265 -0.9908 2.00000 266 -0.9906 2.00000 267 -0.9439 2.00000 268 -0.9311 2.00000 269 -0.9293 2.00000 270 -0.8961 2.00000 271 -0.8845 2.00000 272 -0.8441 2.00000 273 -0.8410 2.00000 274 -0.8356 2.00000 275 -0.7670 2.00000 276 -0.7391 2.00000 277 -0.7288 2.00000 278 -0.7281 2.00000 279 -0.5335 2.00000 280 -0.5127 2.00000 281 4.9782 0.00000 282 5.2015 0.00000 283 5.9453 0.00000 284 5.9781 0.00000 285 6.0655 0.00000 286 6.1890 0.00000 287 6.3205 0.00000 288 6.5277 0.00000 289 6.5291 0.00000 290 6.5885 0.00000 291 6.7899 0.00000 292 6.8071 0.00000 293 6.8395 0.00000 294 6.9306 0.00000 295 7.0576 0.00000 296 7.0854 0.00000 297 7.1324 0.00000 298 7.1753 0.00000 299 7.1838 0.00000 300 7.3297 0.00000 301 7.3723 0.00000 302 7.4219 0.00000 303 7.4707 0.00000 304 7.5277 0.00000 305 7.5766 0.00000 306 7.5868 0.00000 307 7.6355 0.00000 308 7.6459 0.00000 309 7.7287 0.00000 310 7.7962 0.00000 311 7.8043 0.00000 312 7.8256 0.00000 313 7.8308 0.00000 314 7.8522 0.00000 315 7.8775 0.00000 316 7.9175 0.00000 317 7.9805 0.00000 318 8.0282 0.00000 319 8.0398 0.00000 320 8.0675 0.00000 321 8.1295 0.00000 322 8.1506 0.00000 323 8.1775 0.00000 324 8.1779 0.00000 325 8.2656 0.00000 326 8.2716 0.00000 327 8.2870 0.00000 328 8.3402 0.00000 329 8.3532 0.00000 330 8.3594 0.00000 331 8.3596 0.00000 332 8.4770 0.00000 333 8.5135 0.00000 334 8.5193 0.00000 335 8.5444 0.00000 336 8.5786 0.00000 337 8.5841 0.00000 338 8.6371 0.00000 339 8.6413 0.00000 340 8.6594 0.00000 341 8.6707 0.00000 342 8.7147 0.00000 343 8.7266 0.00000 344 8.7388 0.00000 345 8.8306 0.00000 346 8.8425 0.00000 347 8.8541 0.00000 348 8.8740 0.00000 349 8.9030 0.00000 350 8.9113 0.00000 351 8.9844 0.00000 352 8.9868 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2608 2.00000 2 -28.2608 2.00000 3 -27.9048 2.00000 4 -27.9048 2.00000 5 -27.8234 2.00000 6 -27.8234 2.00000 7 -27.8173 2.00000 8 -27.8173 2.00000 9 -23.5771 2.00000 10 -23.5700 2.00000 11 -23.5140 2.00000 12 -23.5096 2.00000 13 -23.2800 2.00000 14 -23.2735 2.00000 15 -23.2190 2.00000 16 -23.2154 2.00000 17 -20.1230 2.00000 18 -20.0918 2.00000 19 -20.0680 2.00000 20 -20.0187 2.00000 21 -19.9614 2.00000 22 -19.9492 2.00000 23 -19.9330 2.00000 24 -19.9327 2.00000 25 -19.8710 2.00000 26 -19.8677 2.00000 27 -19.8401 2.00000 28 -19.8401 2.00000 29 -19.7486 2.00000 30 -19.7485 2.00000 31 -19.7211 2.00000 32 -19.7110 2.00000 33 -19.6972 2.00000 34 -19.6941 2.00000 35 -19.6918 2.00000 36 -19.6575 2.00000 37 -19.4389 2.00000 38 -19.4228 2.00000 39 -19.3953 2.00000 40 -19.3945 2.00000 41 -19.3472 2.00000 42 -19.3372 2.00000 43 -19.3239 2.00000 44 -19.3234 2.00000 45 -19.3012 2.00000 46 -19.2930 2.00000 47 -19.2565 2.00000 48 -19.2312 2.00000 49 -19.2121 2.00000 50 -19.1836 2.00000 51 -19.1250 2.00000 52 -19.1129 2.00000 53 -19.1077 2.00000 54 -19.0914 2.00000 55 -19.0473 2.00000 56 -19.0453 2.00000 57 -19.0402 2.00000 58 -19.0239 2.00000 59 -18.9908 2.00000 60 -18.9671 2.00000 61 -18.9334 2.00000 62 -18.9071 2.00000 63 -13.5538 2.00000 64 -13.5536 2.00000 65 -13.0048 2.00000 66 -13.0044 2.00000 67 -12.9368 2.00000 68 -12.9364 2.00000 69 -12.8701 2.00000 70 -12.8700 2.00000 71 -11.7612 2.00000 72 -11.7607 2.00000 73 -11.7597 2.00000 74 -11.7593 2.00000 75 -11.7372 2.00000 76 -11.7370 2.00000 77 -11.4376 2.00000 78 -11.4375 2.00000 79 -11.4109 2.00000 80 -11.4107 2.00000 81 -11.4010 2.00000 82 -11.4008 2.00000 83 -11.3920 2.00000 84 -11.3914 2.00000 85 -11.3632 2.00000 86 -11.3632 2.00000 87 -11.3345 2.00000 88 -11.3344 2.00000 89 -11.3084 2.00000 90 -11.3081 2.00000 91 -11.3069 2.00000 92 -11.3067 2.00000 93 -11.2941 2.00000 94 -11.2940 2.00000 95 -9.5772 2.00000 96 -9.3933 2.00000 97 -9.3695 2.00000 98 -9.3059 2.00000 99 -9.2032 2.00000 100 -9.1232 2.00000 101 -9.0990 2.00000 102 -8.9333 2.00000 103 -8.1231 2.00000 104 -8.1013 2.00000 105 -8.0371 2.00000 106 -7.9048 2.00000 107 -7.8938 2.00000 108 -7.8447 2.00000 109 -7.8033 2.00000 110 -7.7659 2.00000 111 -7.7570 2.00000 112 -7.7480 2.00000 113 -7.6905 2.00000 114 -7.6273 2.00000 115 -7.6130 2.00000 116 -7.5856 2.00000 117 -7.5763 2.00000 118 -7.5659 2.00000 119 -7.4936 2.00000 120 -7.4768 2.00000 121 -7.4525 2.00000 122 -7.3563 2.00000 123 -7.3443 2.00000 124 -7.2546 2.00000 125 -7.2484 2.00000 126 -7.1370 2.00000 127 -7.0565 2.00000 128 -7.0350 2.00000 129 -6.9106 2.00000 130 -6.8776 2.00000 131 -6.8446 2.00000 132 -6.8143 2.00000 133 -6.7364 2.00000 134 -6.7107 2.00000 135 -6.7051 2.00000 136 -6.6996 2.00000 137 -6.5451 2.00000 138 -6.5059 2.00000 139 -6.4943 2.00000 140 -6.4859 2.00000 141 -6.4416 2.00000 142 -6.3344 2.00000 143 -6.3237 2.00000 144 -6.3211 2.00000 145 -6.1198 2.00000 146 -6.1069 2.00000 147 -5.9151 2.00000 148 -5.8968 2.00000 149 -5.5202 2.00000 150 -5.4852 2.00000 151 -5.3542 2.00000 152 -5.3490 2.00000 153 -5.1305 2.00000 154 -5.1259 2.00000 155 -5.0688 2.00000 156 -5.0272 2.00000 157 -4.9216 2.00000 158 -4.9067 2.00000 159 -4.7270 2.00000 160 -4.7123 2.00000 161 -4.7057 2.00000 162 -4.6830 2.00000 163 -4.6033 2.00000 164 -4.5952 2.00000 165 -4.4886 2.00000 166 -4.4588 2.00000 167 -4.4256 2.00000 168 -4.3884 2.00000 169 -3.9634 2.00000 170 -3.9507 2.00000 171 -3.8776 2.00000 172 -3.7665 2.00000 173 -3.7575 2.00000 174 -3.7435 2.00000 175 -3.6575 2.00000 176 -3.6337 2.00000 177 -3.5472 2.00000 178 -3.5053 2.00000 179 -3.4971 2.00000 180 -3.4877 2.00000 181 -3.4860 2.00000 182 -3.3919 2.00000 183 -3.3805 2.00000 184 -3.3759 2.00000 185 -3.3541 2.00000 186 -3.3227 2.00000 187 -3.3219 2.00000 188 -3.2889 2.00000 189 -3.2666 2.00000 190 -3.2430 2.00000 191 -3.2301 2.00000 192 -3.2076 2.00000 193 -3.1923 2.00000 194 -3.1014 2.00000 195 -3.1006 2.00000 196 -3.0883 2.00000 197 -3.0354 2.00000 198 -3.0213 2.00000 199 -2.9579 2.00000 200 -2.9526 2.00000 201 -2.8996 2.00000 202 -2.8915 2.00000 203 -2.8270 2.00000 204 -2.8098 2.00000 205 -2.7889 2.00000 206 -2.7624 2.00000 207 -2.7201 2.00000 208 -2.7101 2.00000 209 -2.5679 2.00000 210 -2.5387 2.00000 211 -2.4690 2.00000 212 -2.4434 2.00000 213 -2.4147 2.00000 214 -2.4054 2.00000 215 -2.3805 2.00000 216 -2.3518 2.00000 217 -2.3345 2.00000 218 -2.2223 2.00000 219 -2.2060 2.00000 220 -2.1456 2.00000 221 -2.1188 2.00000 222 -2.1142 2.00000 223 -2.0721 2.00000 224 -1.9834 2.00000 225 -1.9815 2.00000 226 -1.9760 2.00000 227 -1.9686 2.00000 228 -1.9452 2.00000 229 -1.7073 2.00000 230 -1.6863 2.00000 231 -1.6787 2.00000 232 -1.6775 2.00000 233 -1.6720 2.00000 234 -1.6513 2.00000 235 -1.6116 2.00000 236 -1.5784 2.00000 237 -1.5100 2.00000 238 -1.4559 2.00000 239 -1.4532 2.00000 240 -1.3761 2.00000 241 -1.3575 2.00000 242 -1.3372 2.00000 243 -1.3234 2.00000 244 -1.3107 2.00000 245 -1.2954 2.00000 246 -1.2734 2.00000 247 -1.2675 2.00000 248 -1.2255 2.00000 249 -1.2006 2.00000 250 -1.1806 2.00000 251 -1.1696 2.00000 252 -1.1581 2.00000 253 -1.1477 2.00000 254 -1.1357 2.00000 255 -1.1273 2.00000 256 -1.0854 2.00000 257 -1.0775 2.00000 258 -1.0529 2.00000 259 -1.0433 2.00000 260 -1.0380 2.00000 261 -1.0141 2.00000 262 -1.0061 2.00000 263 -0.9977 2.00000 264 -0.9969 2.00000 265 -0.9916 2.00000 266 -0.9762 2.00000 267 -0.9761 2.00000 268 -0.9537 2.00000 269 -0.9155 2.00000 270 -0.9032 2.00000 271 -0.8775 2.00000 272 -0.8734 2.00000 273 -0.8381 2.00000 274 -0.8364 2.00000 275 -0.7956 2.00000 276 -0.7471 2.00000 277 -0.7320 2.00000 278 -0.6813 2.00000 279 -0.5352 2.00000 280 -0.5264 2.00000 281 5.1510 0.00000 282 5.4575 0.00000 283 5.5169 0.00000 284 5.5997 0.00000 285 6.1228 0.00000 286 6.1826 0.00000 287 6.3612 0.00000 288 6.5009 0.00000 289 6.5187 0.00000 290 6.6450 0.00000 291 6.8286 0.00000 292 6.8474 0.00000 293 6.9545 0.00000 294 7.0865 0.00000 295 7.1002 0.00000 296 7.1206 0.00000 297 7.1619 0.00000 298 7.2472 0.00000 299 7.2712 0.00000 300 7.2871 0.00000 301 7.3824 0.00000 302 7.4105 0.00000 303 7.4214 0.00000 304 7.5613 0.00000 305 7.5663 0.00000 306 7.5909 0.00000 307 7.6466 0.00000 308 7.6629 0.00000 309 7.6754 0.00000 310 7.7150 0.00000 311 7.7788 0.00000 312 7.8205 0.00000 313 7.8223 0.00000 314 7.8579 0.00000 315 7.8996 0.00000 316 7.9354 0.00000 317 7.9546 0.00000 318 7.9667 0.00000 319 8.0275 0.00000 320 8.0521 0.00000 321 8.0923 0.00000 322 8.1535 0.00000 323 8.1875 0.00000 324 8.1955 0.00000 325 8.2280 0.00000 326 8.2465 0.00000 327 8.2797 0.00000 328 8.2890 0.00000 329 8.3418 0.00000 330 8.3675 0.00000 331 8.3925 0.00000 332 8.4011 0.00000 333 8.4101 0.00000 334 8.4927 0.00000 335 8.5218 0.00000 336 8.5632 0.00000 337 8.5843 0.00000 338 8.5994 0.00000 339 8.6185 0.00000 340 8.6746 0.00000 341 8.6944 0.00000 342 8.7403 0.00000 343 8.7847 0.00000 344 8.8181 0.00000 345 8.8352 0.00000 346 8.8625 0.00000 347 8.8950 0.00000 348 8.9075 0.00000 349 8.9247 0.00000 350 8.9569 0.00000 351 8.9857 0.00000 352 9.0123 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2608 2.00000 2 -28.2608 2.00000 3 -27.9048 2.00000 4 -27.9047 2.00000 5 -27.8234 2.00000 6 -27.8234 2.00000 7 -27.8173 2.00000 8 -27.8172 2.00000 9 -23.5764 2.00000 10 -23.5707 2.00000 11 -23.5147 2.00000 12 -23.5088 2.00000 13 -23.2804 2.00000 14 -23.2731 2.00000 15 -23.2186 2.00000 16 -23.2158 2.00000 17 -20.1231 2.00000 18 -20.0920 2.00000 19 -20.0678 2.00000 20 -20.0175 2.00000 21 -19.9594 2.00000 22 -19.9502 2.00000 23 -19.9379 2.00000 24 -19.9312 2.00000 25 -19.8681 2.00000 26 -19.8677 2.00000 27 -19.8416 2.00000 28 -19.8405 2.00000 29 -19.7502 2.00000 30 -19.7472 2.00000 31 -19.7229 2.00000 32 -19.7080 2.00000 33 -19.6960 2.00000 34 -19.6958 2.00000 35 -19.6928 2.00000 36 -19.6568 2.00000 37 -19.4372 2.00000 38 -19.4230 2.00000 39 -19.3972 2.00000 40 -19.3945 2.00000 41 -19.3516 2.00000 42 -19.3337 2.00000 43 -19.3252 2.00000 44 -19.3215 2.00000 45 -19.3011 2.00000 46 -19.2922 2.00000 47 -19.2623 2.00000 48 -19.2238 2.00000 49 -19.2094 2.00000 50 -19.1872 2.00000 51 -19.1257 2.00000 52 -19.1131 2.00000 53 -19.1082 2.00000 54 -19.0910 2.00000 55 -19.0483 2.00000 56 -19.0442 2.00000 57 -19.0408 2.00000 58 -19.0231 2.00000 59 -18.9908 2.00000 60 -18.9669 2.00000 61 -18.9334 2.00000 62 -18.9074 2.00000 63 -13.5541 2.00000 64 -13.5532 2.00000 65 -13.0068 2.00000 66 -13.0022 2.00000 67 -12.9376 2.00000 68 -12.9355 2.00000 69 -12.8725 2.00000 70 -12.8676 2.00000 71 -11.7622 2.00000 72 -11.7598 2.00000 73 -11.7596 2.00000 74 -11.7594 2.00000 75 -11.7372 2.00000 76 -11.7369 2.00000 77 -11.4396 2.00000 78 -11.4349 2.00000 79 -11.4098 2.00000 80 -11.4098 2.00000 81 -11.4052 2.00000 82 -11.4020 2.00000 83 -11.3910 2.00000 84 -11.3893 2.00000 85 -11.3641 2.00000 86 -11.3631 2.00000 87 -11.3371 2.00000 88 -11.3320 2.00000 89 -11.3095 2.00000 90 -11.3084 2.00000 91 -11.3069 2.00000 92 -11.3049 2.00000 93 -11.2956 2.00000 94 -11.2928 2.00000 95 -9.5768 2.00000 96 -9.3926 2.00000 97 -9.3688 2.00000 98 -9.2980 2.00000 99 -9.2074 2.00000 100 -9.1265 2.00000 101 -9.1057 2.00000 102 -8.9284 2.00000 103 -8.1242 2.00000 104 -8.1001 2.00000 105 -8.0383 2.00000 106 -7.9142 2.00000 107 -7.8802 2.00000 108 -7.8458 2.00000 109 -7.8028 2.00000 110 -7.7996 2.00000 111 -7.7536 2.00000 112 -7.6955 2.00000 113 -7.6939 2.00000 114 -7.6536 2.00000 115 -7.6268 2.00000 116 -7.5881 2.00000 117 -7.5747 2.00000 118 -7.5243 2.00000 119 -7.4965 2.00000 120 -7.4796 2.00000 121 -7.4527 2.00000 122 -7.3788 2.00000 123 -7.3400 2.00000 124 -7.2737 2.00000 125 -7.2329 2.00000 126 -7.1284 2.00000 127 -7.0562 2.00000 128 -7.0210 2.00000 129 -6.9116 2.00000 130 -6.9025 2.00000 131 -6.8383 2.00000 132 -6.7787 2.00000 133 -6.7711 2.00000 134 -6.7635 2.00000 135 -6.6961 2.00000 136 -6.6677 2.00000 137 -6.5230 2.00000 138 -6.5032 2.00000 139 -6.4945 2.00000 140 -6.4924 2.00000 141 -6.4410 2.00000 142 -6.3469 2.00000 143 -6.3331 2.00000 144 -6.3029 2.00000 145 -6.1330 2.00000 146 -6.0902 2.00000 147 -5.9090 2.00000 148 -5.9084 2.00000 149 -5.5369 2.00000 150 -5.4279 2.00000 151 -5.3901 2.00000 152 -5.3461 2.00000 153 -5.1492 2.00000 154 -5.1137 2.00000 155 -5.0723 2.00000 156 -5.0196 2.00000 157 -4.9819 2.00000 158 -4.8395 2.00000 159 -4.7257 2.00000 160 -4.7066 2.00000 161 -4.7038 2.00000 162 -4.6920 2.00000 163 -4.6417 2.00000 164 -4.5762 2.00000 165 -4.4818 2.00000 166 -4.4660 2.00000 167 -4.4238 2.00000 168 -4.3929 2.00000 169 -3.9635 2.00000 170 -3.9431 2.00000 171 -3.8933 2.00000 172 -3.7779 2.00000 173 -3.7601 2.00000 174 -3.7160 2.00000 175 -3.6447 2.00000 176 -3.6200 2.00000 177 -3.5323 2.00000 178 -3.5274 2.00000 179 -3.5131 2.00000 180 -3.4954 2.00000 181 -3.4641 2.00000 182 -3.4244 2.00000 183 -3.3914 2.00000 184 -3.3593 2.00000 185 -3.3195 2.00000 186 -3.3189 2.00000 187 -3.3150 2.00000 188 -3.2832 2.00000 189 -3.2696 2.00000 190 -3.2436 2.00000 191 -3.2418 2.00000 192 -3.2036 2.00000 193 -3.1934 2.00000 194 -3.1239 2.00000 195 -3.1141 2.00000 196 -3.1007 2.00000 197 -3.0328 2.00000 198 -2.9979 2.00000 199 -2.9713 2.00000 200 -2.9389 2.00000 201 -2.8882 2.00000 202 -2.8841 2.00000 203 -2.8386 2.00000 204 -2.8140 2.00000 205 -2.7906 2.00000 206 -2.7427 2.00000 207 -2.7166 2.00000 208 -2.7040 2.00000 209 -2.6033 2.00000 210 -2.5219 2.00000 211 -2.4641 2.00000 212 -2.4487 2.00000 213 -2.4211 2.00000 214 -2.3888 2.00000 215 -2.3786 2.00000 216 -2.3594 2.00000 217 -2.3363 2.00000 218 -2.2147 2.00000 219 -2.1929 2.00000 220 -2.1583 2.00000 221 -2.1272 2.00000 222 -2.1248 2.00000 223 -2.0743 2.00000 224 -2.0069 2.00000 225 -1.9752 2.00000 226 -1.9669 2.00000 227 -1.9605 2.00000 228 -1.9604 2.00000 229 -1.7036 2.00000 230 -1.6921 2.00000 231 -1.6760 2.00000 232 -1.6724 2.00000 233 -1.6609 2.00000 234 -1.6532 2.00000 235 -1.6033 2.00000 236 -1.5784 2.00000 237 -1.4980 2.00000 238 -1.4582 2.00000 239 -1.4533 2.00000 240 -1.4075 2.00000 241 -1.3555 2.00000 242 -1.3430 2.00000 243 -1.3324 2.00000 244 -1.3315 2.00000 245 -1.3079 2.00000 246 -1.2916 2.00000 247 -1.2334 2.00000 248 -1.2311 2.00000 249 -1.1839 2.00000 250 -1.1775 2.00000 251 -1.1707 2.00000 252 -1.1561 2.00000 253 -1.1274 2.00000 254 -1.1032 2.00000 255 -1.0967 2.00000 256 -1.0830 2.00000 257 -1.0766 2.00000 258 -1.0751 2.00000 259 -1.0705 2.00000 260 -1.0493 2.00000 261 -1.0216 2.00000 262 -1.0195 2.00000 263 -1.0031 2.00000 264 -0.9957 2.00000 265 -0.9898 2.00000 266 -0.9715 2.00000 267 -0.9536 2.00000 268 -0.9322 2.00000 269 -0.9167 2.00000 270 -0.9049 2.00000 271 -0.8865 2.00000 272 -0.8755 2.00000 273 -0.8392 2.00000 274 -0.8344 2.00000 275 -0.8105 2.00000 276 -0.7564 2.00000 277 -0.7258 2.00000 278 -0.6869 2.00000 279 -0.5258 2.00000 280 -0.5258 2.00000 281 5.2400 0.00000 282 5.4687 0.00000 283 5.6782 0.00000 284 5.7144 0.00000 285 5.7895 0.00000 286 5.9297 0.00000 287 6.1071 0.00000 288 6.4270 0.00000 289 6.7373 0.00000 290 6.7572 0.00000 291 6.8904 0.00000 292 7.0013 0.00000 293 7.0194 0.00000 294 7.0817 0.00000 295 7.1008 0.00000 296 7.1480 0.00000 297 7.1764 0.00000 298 7.2124 0.00000 299 7.2530 0.00000 300 7.3418 0.00000 301 7.3940 0.00000 302 7.4765 0.00000 303 7.5245 0.00000 304 7.5298 0.00000 305 7.5513 0.00000 306 7.6185 0.00000 307 7.6478 0.00000 308 7.6670 0.00000 309 7.6682 0.00000 310 7.7721 0.00000 311 7.7780 0.00000 312 7.7947 0.00000 313 7.7964 0.00000 314 7.8707 0.00000 315 7.8856 0.00000 316 7.9177 0.00000 317 7.9548 0.00000 318 7.9833 0.00000 319 8.0055 0.00000 320 8.0302 0.00000 321 8.0611 0.00000 322 8.0908 0.00000 323 8.1191 0.00000 324 8.1756 0.00000 325 8.1850 0.00000 326 8.2094 0.00000 327 8.2289 0.00000 328 8.2951 0.00000 329 8.3455 0.00000 330 8.3834 0.00000 331 8.3869 0.00000 332 8.4300 0.00000 333 8.4646 0.00000 334 8.5180 0.00000 335 8.5242 0.00000 336 8.5479 0.00000 337 8.5939 0.00000 338 8.6034 0.00000 339 8.6220 0.00000 340 8.6270 0.00000 341 8.6810 0.00000 342 8.6933 0.00000 343 8.7111 0.00000 344 8.8063 0.00000 345 8.8126 0.00000 346 8.8985 0.00000 347 8.9240 0.00000 348 8.9380 0.00000 349 8.9803 0.00000 350 8.9909 0.00000 351 9.0197 0.00000 352 9.0247 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.088 -0.000 -0.001 -0.001 -0.000 -0.000 -0.001 0.088 -2.119 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.799 -0.000 -0.000 -16.551 -0.000 -0.000 -0.001 -0.001 -0.000 -16.801 0.000 -0.000 -16.553 0.000 -0.001 -0.001 -0.000 0.000 -16.800 -0.000 0.000 -16.551 -0.000 -0.000 -16.551 -0.000 -0.000 -16.299 -0.000 -0.000 -0.000 -0.001 -0.000 -16.553 0.000 -0.000 -16.301 0.000 -0.001 -0.001 -0.000 0.000 -16.551 -0.000 0.000 -16.300 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.012 -0.021 0.000 0.012 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.066 0.004 0.000 -0.058 0.007 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.179 0.000 0.000 -1.180 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.012 0.066 0.000 3.041 -0.046 0.000 -1.069 0.045 0.000 0.000 0.028 -0.013 -0.004 -0.021 0.004 0.000 -0.046 3.231 0.000 0.045 -1.236 0.000 0.000 -0.015 -0.010 -0.011 0.000 0.000 -1.180 0.000 0.000 1.192 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.012 -0.058 0.000 -1.069 0.045 0.000 1.107 -0.045 0.000 0.000 -0.023 0.014 0.004 0.021 0.007 0.000 0.045 -1.236 0.000 -0.045 1.253 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.015 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.004 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2906129 Edisp (eV): -12.29165 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.19088 1126.19088 1126.19088 Ewald -5132.55005 -8217.45822 -7124.41085 0.00001 -0.00013 386.01313 Hartree 6067.74884 3988.46009 4421.29474 0.00000 0.00000 271.70001 E(xc) -2508.43837 -2513.24267 -2509.44035 0.00003 0.00000 1.11457 Local -9187.94600 -4247.16435 -5550.97778 0.00025 0.00003 -640.94106 n-local -683.53510 -693.13319 -682.99602 0.00284 -0.00314 -2.46128 augment 156.74930 170.75695 155.49722 -0.00028 0.00007 -0.37930 Kinetic 10175.59445 10400.58283 10178.16474 0.06530 -0.00068 -15.39052 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99550 -14.99600 -13.67049 0.00000 -0.00000 0.44711 ------------------------------------------------------------------------------------- Total -0.18156 -0.00368 -0.34791 0.00000 0.00000 0.10266 in kB -0.18972 -0.00384 -0.36355 0.00000 0.00000 0.10728 external pressure = -0.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1533.25 direct lattice vectors reciprocal lattice vectors 19.923173827 0.000000000 -0.231821518 0.050249585 -0.062271961 0.004879712 9.961586913 8.029295833 -0.115910759 0.000000000 0.124543923 0.000000000 -0.931815306 0.000000000 9.595512249 0.001213998 0.000000000 0.104333275 length of vectors 19.924522492 12.795164740 9.640650138 0.080166262 0.124543923 0.104340338 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.597E-06 0.550E+02 0.125E+03 -.102E-04 -.554E+02 0.461E+00 0.000E+00 0.345E+00 -.105E-02 0.150E-07 -.144E-02 0.125E+03 -.597E-06 -.550E+02 -.125E+03 0.102E-04 0.554E+02 -.461E+00 0.000E+00 -.345E+00 0.105E-02 -.150E-07 0.144E-02 -.141E+03 -.328E-05 0.620E+02 0.140E+03 0.195E-04 -.623E+02 0.580E+00 -.847E-21 0.231E+00 0.226E-02 -.135E-07 0.258E-02 0.141E+03 0.328E-05 -.620E+02 -.140E+03 -.195E-04 0.623E+02 -.580E+00 0.847E-21 -.231E+00 -.226E-02 0.134E-07 -.258E-02 -.345E+02 -.741E+02 -.642E+02 0.339E+02 0.735E+02 0.647E+02 0.537E+00 0.531E+00 -.386E+00 -.920E-03 0.113E-02 0.130E-02 0.345E+02 -.741E+02 0.642E+02 -.339E+02 0.735E+02 -.647E+02 -.537E+00 0.531E+00 0.386E+00 0.920E-03 0.113E-02 -.130E-02 0.345E+02 0.741E+02 0.642E+02 -.339E+02 -.735E+02 -.647E+02 -.537E+00 -.531E+00 0.386E+00 0.920E-03 -.113E-02 -.130E-02 -.345E+02 0.741E+02 -.642E+02 0.339E+02 -.735E+02 0.647E+02 0.537E+00 -.531E+00 -.386E+00 -.920E-03 -.113E-02 0.130E-02 -.829E-12 0.399E-13 -.224E-11 0.238E-12 -.122E-12 0.345E-12 -.323E-25 0.000E+00 -.517E-25 -.487E-12 -.339E-12 -.242E-12 0.108E-13 0.194E-14 0.219E-13 -.240E-12 0.656E-12 -.157E-12 0.000E+00 0.000E+00 0.000E+00 -.931E-12 -.633E-12 0.122E-11 -.338E-13 0.205E-13 -.118E-13 0.164E-12 0.129E-12 -.421E-13 -.103E-24 0.000E+00 0.000E+00 0.793E-12 -.637E-13 -.737E-12 0.102E-11 0.316E-11 0.227E-11 0.151E-12 -.148E-12 0.177E-12 0.905E-25 0.000E+00 -.103E-24 -.852E-13 0.223E-12 -.652E-13 -.106E+01 0.290E+00 0.123E+01 0.105E+01 -.125E+00 -.156E+01 -.202E-01 -.141E+00 0.337E+00 0.132E-03 0.353E-03 0.304E-03 0.106E+01 0.290E+00 -.123E+01 -.105E+01 -.125E+00 0.156E+01 0.202E-01 -.141E+00 -.337E+00 -.132E-03 0.353E-03 -.304E-03 0.106E+01 -.290E+00 -.123E+01 -.105E+01 0.125E+00 0.156E+01 0.202E-01 0.141E+00 -.337E+00 -.132E-03 -.353E-03 -.304E-03 -.106E+01 -.290E+00 0.123E+01 0.105E+01 0.125E+00 -.156E+01 -.202E-01 0.141E+00 0.337E+00 0.132E-03 -.353E-03 0.304E-03 -.533E+02 0.504E+01 -.633E+01 0.524E+02 -.697E+01 0.686E+01 0.942E+00 0.194E+01 -.559E+00 -.637E-03 -.177E-03 -.575E-04 0.533E+02 0.504E+01 0.633E+01 -.524E+02 -.697E+01 -.686E+01 -.942E+00 0.194E+01 0.559E+00 0.637E-03 -.177E-03 0.575E-04 0.533E+02 -.504E+01 0.633E+01 -.524E+02 0.697E+01 -.686E+01 -.942E+00 -.194E+01 0.559E+00 0.637E-03 0.177E-03 0.575E-04 -.533E+02 -.504E+01 -.633E+01 0.524E+02 0.697E+01 0.686E+01 0.942E+00 -.194E+01 -.559E+00 -.637E-03 0.177E-03 -.575E-04 0.525E+02 -.554E+01 0.124E+02 -.551E+02 0.710E+01 -.123E+02 0.253E+01 -.155E+01 -.711E-01 -.172E-02 -.141E-03 -.120E-02 -.525E+02 -.554E+01 -.124E+02 0.551E+02 0.710E+01 0.123E+02 -.253E+01 -.155E+01 0.711E-01 0.172E-02 -.141E-03 0.120E-02 -.525E+02 0.554E+01 -.124E+02 0.551E+02 -.710E+01 0.123E+02 -.253E+01 0.155E+01 0.711E-01 0.172E-02 0.141E-03 0.120E-02 0.525E+02 0.554E+01 0.124E+02 -.551E+02 -.710E+01 -.123E+02 0.253E+01 0.155E+01 -.711E-01 -.172E-02 0.141E-03 -.120E-02 0.110E+02 -.594E-06 -.556E+02 -.114E+02 0.106E-04 0.559E+02 0.355E+00 0.000E+00 -.224E+00 -.805E-03 -.147E-07 0.358E-02 -.110E+02 0.594E-06 0.556E+02 0.114E+02 -.106E-04 -.559E+02 -.355E+00 0.000E+00 0.224E+00 0.805E-03 0.147E-07 -.358E-02 0.377E+02 -.201E-06 0.741E+02 -.383E+02 0.765E-05 -.746E+02 0.584E+00 0.000E+00 0.442E+00 0.276E-02 0.120E-07 0.615E-02 -.377E+02 0.201E-06 -.741E+02 0.383E+02 -.765E-05 0.746E+02 -.584E+00 0.000E+00 -.442E+00 -.276E-02 -.120E-07 -.615E-02 0.215E+02 -.824E+02 0.308E+02 -.217E+02 0.826E+02 -.312E+02 0.242E+00 -.156E+00 0.404E+00 -.137E-02 0.128E-02 -.156E-02 -.215E+02 -.824E+02 -.308E+02 0.217E+02 0.826E+02 0.312E+02 -.242E+00 -.156E+00 -.404E+00 0.137E-02 0.128E-02 0.156E-02 -.215E+02 0.824E+02 -.308E+02 0.217E+02 -.826E+02 0.312E+02 -.242E+00 0.156E+00 -.404E+00 0.137E-02 -.128E-02 0.156E-02 0.215E+02 0.824E+02 0.308E+02 -.217E+02 -.826E+02 -.312E+02 0.242E+00 0.156E+00 0.404E+00 -.137E-02 -.128E-02 -.156E-02 0.234E+02 -.229E+03 0.100E+03 -.333E+02 0.264E+03 -.120E+03 0.997E+01 -.353E+02 0.204E+02 0.921E-03 -.758E-03 0.684E-03 -.234E+02 -.229E+03 -.100E+03 0.333E+02 0.264E+03 0.120E+03 -.997E+01 -.353E+02 -.204E+02 -.921E-03 -.758E-03 -.684E-03 -.234E+02 0.229E+03 -.100E+03 0.333E+02 -.264E+03 0.120E+03 -.997E+01 0.353E+02 -.204E+02 -.921E-03 0.758E-03 -.684E-03 0.234E+02 0.229E+03 0.100E+03 -.333E+02 -.264E+03 -.120E+03 0.997E+01 0.353E+02 0.204E+02 0.921E-03 0.758E-03 0.684E-03 0.109E+02 0.236E+03 0.113E+03 -.196E+02 -.272E+03 -.135E+03 0.866E+01 0.359E+02 0.223E+02 -.169E-02 -.451E-03 -.381E-03 -.109E+02 0.236E+03 -.113E+03 0.196E+02 -.272E+03 0.135E+03 -.866E+01 0.359E+02 -.223E+02 0.169E-02 -.451E-03 0.381E-03 -.109E+02 -.236E+03 -.113E+03 0.196E+02 0.272E+03 0.135E+03 -.866E+01 -.359E+02 -.223E+02 0.169E-02 0.451E-03 0.381E-03 0.109E+02 -.236E+03 0.113E+03 -.196E+02 0.272E+03 -.135E+03 0.866E+01 -.359E+02 0.223E+02 -.169E-02 0.451E-03 -.381E-03 0.362E+02 0.153E+02 -.234E+03 -.505E+02 -.175E+02 0.275E+03 0.143E+02 0.216E+01 -.411E+02 -.183E-02 0.639E-04 0.436E-02 -.362E+02 0.153E+02 0.234E+03 0.505E+02 -.175E+02 -.275E+03 -.143E+02 0.216E+01 0.411E+02 0.183E-02 0.639E-04 -.436E-02 -.362E+02 -.153E+02 0.234E+03 0.505E+02 0.175E+02 -.275E+03 -.143E+02 -.216E+01 0.411E+02 0.183E-02 -.639E-04 -.436E-02 0.362E+02 -.153E+02 -.234E+03 -.505E+02 0.175E+02 0.275E+03 0.143E+02 -.216E+01 -.411E+02 -.183E-02 -.639E-04 0.436E-02 -.119E+02 -.204E+03 0.983E+02 0.353E+01 0.238E+03 -.115E+03 0.838E+01 -.340E+02 0.162E+02 0.264E-03 0.197E-03 -.103E-02 0.119E+02 -.204E+03 -.983E+02 -.353E+01 0.238E+03 0.115E+03 -.838E+01 -.340E+02 -.162E+02 -.264E-03 0.197E-03 0.103E-02 0.119E+02 0.204E+03 -.983E+02 -.353E+01 -.238E+03 0.115E+03 -.838E+01 0.340E+02 -.162E+02 -.264E-03 -.197E-03 0.103E-02 -.119E+02 0.204E+03 0.983E+02 0.353E+01 -.238E+03 -.115E+03 0.838E+01 0.340E+02 0.162E+02 0.264E-03 -.197E-03 -.103E-02 0.642E+01 0.195E+03 0.103E+03 -.167E+02 -.227E+03 -.119E+03 0.103E+02 0.321E+02 0.160E+02 0.238E-02 0.155E-02 0.184E-03 -.642E+01 0.195E+03 -.103E+03 0.167E+02 -.227E+03 0.119E+03 -.103E+02 0.321E+02 -.160E+02 -.238E-02 0.155E-02 -.184E-03 -.642E+01 -.195E+03 -.103E+03 0.167E+02 0.227E+03 0.119E+03 -.103E+02 -.321E+02 -.160E+02 -.238E-02 -.155E-02 -.184E-03 0.642E+01 -.195E+03 0.103E+03 -.167E+02 0.227E+03 -.119E+03 0.103E+02 -.321E+02 0.160E+02 0.238E-02 -.155E-02 0.184E-03 0.247E+02 -.147E+02 -.224E+03 -.372E+02 0.164E+02 0.263E+03 0.126E+02 -.164E+01 -.388E+02 -.311E-03 0.185E-03 0.179E-02 -.247E+02 -.147E+02 0.224E+03 0.372E+02 0.164E+02 -.263E+03 -.126E+02 -.164E+01 0.388E+02 0.311E-03 0.185E-03 -.179E-02 -.247E+02 0.147E+02 0.224E+03 0.372E+02 -.164E+02 -.263E+03 -.126E+02 0.164E+01 0.388E+02 0.311E-03 -.185E-03 -.179E-02 0.247E+02 0.147E+02 -.224E+03 -.372E+02 -.164E+02 0.263E+03 0.126E+02 0.164E+01 -.388E+02 -.311E-03 -.185E-03 0.179E-02 -.247E+03 -.470E+02 -.124E+02 0.287E+03 0.534E+02 0.163E+02 -.403E+02 -.639E+01 -.393E+01 0.147E-02 0.106E-02 -.622E-03 0.247E+03 -.470E+02 0.124E+02 -.287E+03 0.534E+02 -.163E+02 0.403E+02 -.639E+01 0.393E+01 -.147E-02 0.106E-02 0.622E-03 0.247E+03 0.470E+02 0.124E+02 -.287E+03 -.534E+02 -.163E+02 0.403E+02 0.639E+01 0.393E+01 -.147E-02 -.106E-02 0.622E-03 -.247E+03 0.470E+02 -.124E+02 0.287E+03 -.534E+02 0.163E+02 -.403E+02 0.639E+01 -.393E+01 0.147E-02 -.106E-02 -.622E-03 -.279E+03 0.168E+02 -.210E+01 0.326E+03 -.186E+02 0.314E+01 -.469E+02 0.178E+01 -.107E+01 0.350E-03 0.552E-05 -.732E-03 0.279E+03 0.168E+02 0.210E+01 -.326E+03 -.186E+02 -.314E+01 0.469E+02 0.178E+01 0.107E+01 -.350E-03 0.552E-05 0.732E-03 0.279E+03 -.168E+02 0.210E+01 -.326E+03 0.186E+02 -.314E+01 0.469E+02 -.178E+01 0.107E+01 -.350E-03 -.552E-05 0.732E-03 -.279E+03 -.168E+02 -.210E+01 0.326E+03 0.186E+02 0.314E+01 -.469E+02 -.178E+01 -.107E+01 0.350E-03 -.552E-05 -.732E-03 -.130E+02 -.101E-05 -.124E+03 -.842E+00 0.209E-05 0.918E+02 0.139E+02 0.000E+00 0.325E+02 -.767E-02 0.550E-07 0.459E-02 0.130E+02 0.101E-05 0.124E+03 0.842E+00 -.209E-05 -.918E+02 -.139E+02 0.000E+00 -.325E+02 0.767E-02 -.550E-07 -.459E-02 0.668E+00 0.326E-05 -.110E+03 -.516E+01 -.392E-06 0.775E+02 0.450E+01 0.136E-19 0.329E+02 0.669E-03 -.625E-08 0.867E-03 -.668E+00 -.326E-05 0.110E+03 0.516E+01 0.392E-06 -.775E+02 -.450E+01 -.136E-19 -.329E+02 -.669E-03 0.625E-08 -.867E-03 0.268E+02 0.533E+02 -.106E+01 -.318E+02 -.213E+02 -.904E+01 0.502E+01 -.320E+02 0.101E+02 0.152E-02 0.300E-02 0.227E-02 -.268E+02 0.533E+02 0.106E+01 0.318E+02 -.213E+02 0.904E+01 -.502E+01 -.320E+02 -.101E+02 -.152E-02 0.300E-02 -.227E-02 -.268E+02 -.533E+02 0.106E+01 0.318E+02 0.213E+02 0.904E+01 -.502E+01 0.320E+02 -.101E+02 -.152E-02 -.300E-02 -.227E-02 0.268E+02 -.533E+02 -.106E+01 -.318E+02 0.213E+02 -.904E+01 0.502E+01 0.320E+02 0.101E+02 0.152E-02 -.300E-02 0.227E-02 0.190E+02 -.107E+03 0.156E+03 -.538E+02 0.100E+03 -.175E+03 0.348E+02 0.670E+01 0.186E+02 -.201E-03 0.118E-02 0.661E-03 -.190E+02 -.107E+03 -.156E+03 0.538E+02 0.100E+03 0.175E+03 -.348E+02 0.670E+01 -.186E+02 0.201E-03 0.118E-02 -.661E-03 -.190E+02 0.107E+03 -.156E+03 0.538E+02 -.100E+03 0.175E+03 -.348E+02 -.670E+01 -.186E+02 0.201E-03 -.118E-02 -.661E-03 0.190E+02 0.107E+03 0.156E+03 -.538E+02 -.100E+03 -.175E+03 0.348E+02 -.670E+01 0.186E+02 -.201E-03 -.118E-02 0.661E-03 0.227E+02 0.102E+03 0.121E+03 -.595E+02 -.900E+02 -.124E+03 0.367E+02 -.124E+02 0.340E+01 0.482E-02 0.240E-02 -.540E-02 -.227E+02 0.102E+03 -.121E+03 0.595E+02 -.900E+02 0.124E+03 -.367E+02 -.124E+02 -.340E+01 -.482E-02 0.240E-02 0.540E-02 -.227E+02 -.102E+03 -.121E+03 0.595E+02 0.900E+02 0.124E+03 -.367E+02 0.124E+02 -.340E+01 -.482E-02 -.240E-02 0.540E-02 0.227E+02 -.102E+03 0.121E+03 -.595E+02 0.900E+02 -.124E+03 0.367E+02 0.124E+02 0.340E+01 0.482E-02 -.240E-02 -.540E-02 -.162E+02 0.346E+02 -.290E+02 0.376E+02 -.125E+02 0.422E+02 -.214E+02 -.221E+02 -.132E+02 -.940E-03 -.167E-03 0.833E-03 0.162E+02 0.346E+02 0.290E+02 -.376E+02 -.125E+02 -.422E+02 0.214E+02 -.221E+02 0.132E+02 0.940E-03 -.167E-03 -.833E-03 0.162E+02 -.346E+02 0.290E+02 -.376E+02 0.125E+02 -.422E+02 0.214E+02 0.221E+02 0.132E+02 0.940E-03 0.167E-03 -.833E-03 -.162E+02 -.346E+02 -.290E+02 0.376E+02 0.125E+02 0.422E+02 -.214E+02 0.221E+02 -.132E+02 -.940E-03 0.167E-03 0.833E-03 0.357E+02 -.160E-05 -.527E+02 -.643E+02 -.118E-05 0.298E+02 0.286E+02 0.000E+00 0.229E+02 0.245E-02 0.307E-08 -.544E-02 -.357E+02 0.160E-05 0.527E+02 0.643E+02 0.118E-05 -.298E+02 -.286E+02 0.000E+00 -.229E+02 -.245E-02 -.307E-08 0.544E-02 -.735E+02 -.157E-05 -.373E+02 0.814E+02 0.561E-07 0.388E+02 -.788E+01 0.000E+00 -.145E+01 0.250E-03 -.896E-08 0.310E-03 0.735E+02 0.157E-05 0.373E+02 -.814E+02 -.561E-07 -.388E+02 0.788E+01 0.000E+00 0.145E+01 -.250E-03 0.896E-08 -.310E-03 0.312E+02 -.136E-06 -.945E+02 -.352E+02 0.454E-06 0.102E+03 0.403E+01 0.000E+00 -.748E+01 0.719E-04 -.902E-08 -.849E-04 -.312E+02 0.136E-06 0.945E+02 0.352E+02 -.454E-06 -.102E+03 -.403E+01 0.000E+00 0.748E+01 -.719E-04 0.902E-08 0.849E-04 -.539E+02 0.754E-06 -.390E+02 0.607E+02 0.377E-07 0.419E+02 -.683E+01 -.424E-21 -.281E+01 0.113E-03 0.367E-08 0.176E-03 0.539E+02 -.754E-06 0.390E+02 -.607E+02 -.377E-07 -.419E+02 0.683E+01 0.424E-21 0.281E+01 -.113E-03 -.367E-08 -.176E-03 0.480E+02 -.123E-06 -.901E+02 -.532E+02 0.151E-06 0.968E+02 0.517E+01 0.212E-21 -.668E+01 -.835E-04 0.132E-08 0.214E-03 -.480E+02 0.123E-06 0.901E+02 0.532E+02 -.151E-06 -.968E+02 -.517E+01 -.212E-21 0.668E+01 0.835E-04 -.132E-08 -.214E-03 -.361E+02 0.275E+02 -.491E+02 0.405E+02 -.295E+02 0.543E+02 -.440E+01 0.193E+01 -.520E+01 -.146E-03 0.130E-03 -.202E-03 0.361E+02 0.275E+02 0.491E+02 -.405E+02 -.295E+02 -.543E+02 0.440E+01 0.193E+01 0.520E+01 0.146E-03 0.130E-03 0.202E-03 0.361E+02 -.275E+02 0.491E+02 -.405E+02 0.295E+02 -.543E+02 0.440E+01 -.193E+01 0.520E+01 0.146E-03 -.130E-03 0.202E-03 -.361E+02 -.275E+02 -.491E+02 0.405E+02 0.295E+02 0.543E+02 -.440E+01 -.193E+01 -.520E+01 -.146E-03 -.130E-03 -.202E-03 0.417E+02 0.654E+02 0.193E+02 -.459E+02 -.716E+02 -.212E+02 0.418E+01 0.613E+01 0.185E+01 0.124E-05 0.375E-04 0.681E-04 -.417E+02 0.654E+02 -.193E+02 0.459E+02 -.716E+02 0.212E+02 -.418E+01 0.613E+01 -.185E+01 -.124E-05 0.375E-04 -.681E-04 -.417E+02 -.654E+02 -.193E+02 0.459E+02 0.716E+02 0.212E+02 -.418E+01 -.613E+01 -.185E+01 -.124E-05 -.375E-04 -.681E-04 0.417E+02 -.654E+02 0.193E+02 -.459E+02 0.716E+02 -.212E+02 0.418E+01 -.613E+01 0.185E+01 0.124E-05 -.375E-04 0.681E-04 -.628E+02 -.188E+02 0.464E+02 0.698E+02 0.186E+02 -.499E+02 -.698E+01 0.311E+00 0.353E+01 -.185E-03 0.266E-03 0.969E-04 0.628E+02 -.188E+02 -.464E+02 -.698E+02 0.186E+02 0.499E+02 0.698E+01 0.311E+00 -.353E+01 0.185E-03 0.266E-03 -.969E-04 0.628E+02 0.188E+02 -.464E+02 -.698E+02 -.186E+02 0.499E+02 0.698E+01 -.311E+00 -.353E+01 0.185E-03 -.266E-03 -.969E-04 -.628E+02 0.188E+02 0.464E+02 0.698E+02 -.186E+02 -.499E+02 -.698E+01 -.311E+00 0.353E+01 -.185E-03 -.266E-03 0.969E-04 -.182E+02 -.455E+02 -.243E+02 0.194E+02 0.490E+02 0.312E+02 -.119E+01 -.353E+01 -.691E+01 -.902E-04 0.679E-04 -.363E-03 0.182E+02 -.455E+02 0.243E+02 -.194E+02 0.490E+02 -.312E+02 0.119E+01 -.353E+01 0.691E+01 0.902E-04 0.679E-04 0.363E-03 0.182E+02 0.455E+02 0.243E+02 -.194E+02 -.490E+02 -.312E+02 0.119E+01 0.353E+01 0.691E+01 0.902E-04 -.679E-04 0.363E-03 -.182E+02 0.455E+02 -.243E+02 0.194E+02 -.490E+02 0.312E+02 -.119E+01 0.353E+01 -.691E+01 -.902E-04 -.679E-04 -.363E-03 -.526E+02 0.273E+02 0.662E+02 0.582E+02 -.279E+02 -.725E+02 -.560E+01 0.482E+00 0.623E+01 -.521E-04 -.464E-04 -.880E-04 0.526E+02 0.273E+02 -.662E+02 -.582E+02 -.279E+02 0.725E+02 0.560E+01 0.482E+00 -.623E+01 0.521E-04 -.464E-04 0.880E-04 0.526E+02 -.273E+02 -.662E+02 -.582E+02 0.279E+02 0.725E+02 0.560E+01 -.482E+00 -.623E+01 0.521E-04 0.464E-04 0.880E-04 -.526E+02 -.273E+02 0.662E+02 0.582E+02 0.279E+02 -.725E+02 -.560E+01 -.482E+00 0.623E+01 -.521E-04 0.464E-04 -.880E-04 -.310E+02 0.494E+02 -.228E+02 0.337E+02 -.533E+02 0.292E+02 -.269E+01 0.391E+01 -.636E+01 0.229E-03 -.316E-03 -.820E-04 0.310E+02 0.494E+02 0.228E+02 -.337E+02 -.533E+02 -.292E+02 0.269E+01 0.391E+01 0.636E+01 -.229E-03 -.316E-03 0.820E-04 0.310E+02 -.494E+02 0.228E+02 -.337E+02 0.533E+02 -.292E+02 0.269E+01 -.391E+01 0.636E+01 -.229E-03 0.316E-03 0.820E-04 -.310E+02 -.494E+02 -.228E+02 0.337E+02 0.533E+02 0.292E+02 -.269E+01 -.391E+01 -.636E+01 0.229E-03 0.316E-03 -.820E-04 -.298E+01 0.801E+02 -.251E+01 0.372E+01 -.878E+02 0.186E+01 -.773E+00 0.767E+01 0.649E+00 0.311E-04 -.225E-03 0.274E-05 0.298E+01 0.801E+02 0.251E+01 -.372E+01 -.878E+02 -.186E+01 0.773E+00 0.767E+01 -.649E+00 -.311E-04 -.225E-03 -.274E-05 0.298E+01 -.801E+02 0.251E+01 -.372E+01 0.878E+02 -.186E+01 0.773E+00 -.767E+01 -.649E+00 -.311E-04 0.225E-03 -.274E-05 -.298E+01 -.801E+02 -.251E+01 0.372E+01 0.878E+02 0.186E+01 -.773E+00 -.767E+01 0.649E+00 0.311E-04 0.225E-03 0.274E-05 0.469E+02 -.105E+02 0.215E+02 -.537E+02 0.123E+02 -.253E+02 0.678E+01 -.179E+01 0.383E+01 -.758E-04 0.692E-04 0.119E-05 -.469E+02 -.105E+02 -.215E+02 0.537E+02 0.123E+02 0.253E+02 -.678E+01 -.179E+01 -.383E+01 0.758E-04 0.692E-04 -.119E-05 -.469E+02 0.105E+02 -.215E+02 0.537E+02 -.123E+02 0.253E+02 -.678E+01 0.179E+01 -.383E+01 0.758E-04 -.692E-04 -.119E-05 0.469E+02 0.105E+02 0.215E+02 -.537E+02 -.123E+02 -.253E+02 0.678E+01 0.179E+01 0.383E+01 -.758E-04 -.692E-04 0.119E-05 -.594E+02 -.588E-06 0.158E+02 0.665E+02 -.128E-05 -.183E+02 -.709E+01 0.000E+00 0.248E+01 -.535E-03 0.876E-08 -.134E-04 0.594E+02 0.588E-06 -.158E+02 -.665E+02 0.128E-05 0.183E+02 0.709E+01 0.000E+00 -.248E+01 0.535E-03 -.876E-08 0.134E-04 0.129E+02 -.189E-07 -.803E+02 -.133E+02 -.115E-06 0.885E+02 0.360E+00 0.424E-21 -.815E+01 -.767E-04 0.416E-08 0.530E-04 -.129E+02 0.189E-07 0.803E+02 0.133E+02 0.115E-06 -.885E+02 -.360E+00 -.424E-21 0.815E+01 0.767E-04 -.416E-08 -.530E-04 ----------------------------------------------------------------------------------------------- 0.140E-09 0.107E-10 0.861E-10 -.309E-12 -.307E-12 -.568E-13 0.373E-13 -.888E-15 0.711E-14 -.415E-11 0.302E-10 0.196E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44633 -0.00000 3.87043 -0.009035 0.000000 -0.008216 5.54503 -0.00000 5.49326 0.009035 0.000000 0.008216 2.93414 -0.00000 8.89850 -0.004273 0.000000 0.000275 16.05722 -0.00000 0.46520 0.004273 0.000000 -0.000275 23.03367 4.93527 7.79778 -0.010002 -0.001148 -0.002192 15.88087 4.93527 1.33409 0.010002 -0.001148 0.002192 5.91928 3.09402 1.45000 0.010002 0.001148 0.002192 13.07208 3.09402 7.91369 -0.010002 0.001148 -0.002192 9.49568 -0.00000 4.68185 -0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51489 4.01465 4.73980 -0.000000 0.000000 -0.000000 14.47647 4.01465 4.62389 -0.000000 0.000000 -0.000000 19.73151 4.01579 2.13674 -0.025342 0.003079 0.002239 19.18302 4.01579 6.99513 0.025342 0.003079 -0.002239 9.22143 4.01351 7.11104 0.025342 -0.003079 -0.002239 9.76993 4.01351 2.25265 -0.025342 -0.003079 0.002239 21.35535 5.27523 4.71683 0.001710 0.005899 -0.013723 17.55918 5.27523 4.41504 -0.001710 0.005899 0.013723 7.59760 2.75407 4.53095 -0.001710 -0.005899 0.013723 11.39376 2.75407 4.83274 0.001710 -0.005899 -0.013723 17.06023 2.75340 9.27367 0.008498 -0.005955 0.014139 21.85430 2.75340 -0.14180 -0.008498 -0.005955 -0.014139 11.89271 5.27590 -0.02589 -0.008498 0.005955 -0.014139 7.09865 5.27590 9.38958 0.008498 0.005955 0.014139 3.91314 -0.00000 2.55926 -0.009087 0.000000 0.008591 15.07822 -0.00000 6.80443 0.009087 0.000000 -0.008591 2.27145 -0.00000 5.80380 -0.016425 0.000000 0.003462 16.71991 -0.00000 3.55989 0.016425 0.000000 -0.003462 23.44907 6.23376 1.00596 0.007272 0.002170 0.003635 15.46546 6.23376 8.12590 -0.007272 0.002170 -0.003635 5.50387 1.79554 8.24182 -0.007272 -0.002170 -0.003635 13.48748 1.79554 1.12188 0.007272 -0.002170 0.003635 20.46001 3.86401 8.58009 0.007876 -0.009719 0.023901 18.45452 3.86401 0.55178 -0.007876 -0.009719 -0.023901 8.49294 4.16528 0.66769 -0.007876 0.009719 -0.023901 10.49842 4.16528 8.69600 0.007876 0.009719 0.023901 20.94938 4.16939 3.82123 -0.009289 -0.007883 -0.010235 17.96515 4.16939 5.31064 0.009289 -0.007883 0.010235 8.00356 3.85990 5.42655 0.009289 0.007883 0.010235 10.98780 3.85990 3.93714 -0.009289 0.007883 -0.010235 20.77440 5.08479 6.06029 0.004197 0.008222 0.001325 18.14014 5.08479 3.07158 -0.004197 0.008222 -0.001325 8.17855 2.94450 3.18749 -0.004197 -0.008222 -0.001325 10.81281 2.94450 6.17620 0.004197 -0.008222 0.001325 20.91092 6.59038 4.13177 -0.014320 0.012607 -0.009586 18.00361 6.59038 5.00010 0.014320 0.012607 0.009586 8.04203 1.43892 5.11601 0.014320 -0.012607 0.009586 10.94933 1.43892 4.24768 -0.014320 -0.012607 -0.009586 20.40429 1.45167 8.87811 0.004381 0.016537 0.014631 18.51024 1.45167 0.25376 -0.004381 0.016537 -0.014631 8.54865 6.57762 0.36967 -0.004381 -0.016537 -0.014631 10.44270 6.57762 8.99402 0.004381 -0.016537 0.014631 21.31709 2.95572 1.23598 0.016835 0.000845 -0.018193 17.59745 2.95572 7.89588 -0.016835 0.000845 0.018193 7.63586 5.07358 8.01180 -0.016835 -0.000845 0.018193 11.35550 5.07358 1.35190 0.016835 -0.000845 -0.018193 22.84268 5.34792 4.81803 0.009947 -0.011638 0.007581 16.07186 5.34792 4.31384 -0.009947 -0.011638 -0.007581 6.11027 2.68137 4.42975 -0.009947 0.011638 -0.007581 12.88109 2.68137 4.93394 0.009947 0.011638 0.007581 3.40149 2.69433 0.10990 -0.017916 0.011537 0.005346 15.58987 2.69433 9.25379 0.017916 0.011537 -0.005346 25.55145 5.33497 9.13788 0.017916 -0.011537 -0.005346 13.36308 5.33497 -0.00601 -0.017916 -0.011537 0.005346 0.74914 -0.00000 1.93334 -0.010142 0.000000 0.006120 18.24222 -0.00000 7.43035 0.010142 0.000000 -0.006120 10.01220 -0.00000 6.64574 0.007784 0.000000 0.001714 8.97916 -0.00000 2.71795 -0.007784 0.000000 -0.001714 3.65457 2.74596 6.13229 0.008490 0.013378 -0.019978 15.33679 2.74596 3.23140 -0.008490 0.013378 0.019978 25.29837 5.28334 3.11549 -0.008490 -0.013378 0.019978 13.61616 5.28334 6.01638 0.008490 -0.013378 -0.019978 20.45386 5.84158 1.48638 -0.004629 -0.002249 -0.001436 18.46067 5.84158 7.64549 0.004629 -0.002249 0.001436 8.49909 2.18771 7.76140 0.004629 0.002249 0.001436 10.49227 2.18771 1.60229 -0.004629 0.002249 -0.001436 19.85321 2.19589 6.23447 -0.005280 -0.008492 -0.003322 19.06132 2.19589 2.89740 0.005280 -0.008492 0.003322 9.09974 5.83341 3.01331 0.005280 0.008492 0.003322 9.89162 5.83341 6.35038 -0.005280 0.008492 -0.003322 3.61101 2.99992 3.19866 0.003880 -0.007539 0.003447 15.38035 2.99992 6.16503 -0.003880 -0.007539 -0.003447 25.34194 5.02937 6.04912 -0.003880 0.007539 -0.003447 13.57260 5.02937 3.08275 0.003880 0.007539 0.003447 12.29368 -0.00000 7.92485 0.002715 0.000000 -0.001288 6.69767 -0.00000 1.43884 -0.002715 0.000000 0.001288 1.71340 -0.00000 2.12653 -0.003416 0.000000 -0.015978 17.27795 -0.00000 7.23716 0.003416 0.000000 0.015978 0.29970 -0.00000 2.79420 -0.008090 0.000000 0.024683 18.69166 -0.00000 6.56949 0.008090 0.000000 -0.024683 10.93028 -0.00000 7.03917 0.010919 0.000000 0.014488 8.06108 -0.00000 2.32452 -0.010919 0.000000 -0.014488 9.42176 -0.00000 7.41732 -0.002900 0.000000 -0.003705 9.56959 -0.00000 1.94638 0.002900 0.000000 0.003705 4.27467 2.45055 6.86617 0.009594 -0.012459 0.018204 14.71669 2.45055 2.49752 -0.009594 -0.012459 -0.018204 24.67828 5.57875 2.38161 -0.009594 0.012459 -0.018204 14.23626 5.57875 6.75026 0.009594 0.012459 0.018204 3.12595 1.93908 5.90132 -0.000873 -0.010970 0.004061 15.86541 1.93908 3.46237 0.000873 -0.010970 -0.004061 25.82699 6.09022 3.34646 0.000873 0.010970 -0.004061 13.08754 6.09022 5.78541 -0.000873 0.010970 0.004061 21.34730 5.80521 1.06284 0.003649 0.010903 0.006699 17.56723 5.80521 8.06903 -0.003649 0.010903 -0.006699 7.60564 2.22408 8.18494 -0.003649 -0.010903 -0.006699 11.38572 2.22408 1.17875 0.003649 -0.010903 0.006699 20.62593 6.28281 2.35417 0.007528 0.001133 -0.013289 18.28860 6.28281 6.77770 -0.007528 0.001133 0.013289 8.32702 1.74648 6.89361 -0.007528 -0.001133 0.013289 10.66434 1.74648 2.47008 0.007528 -0.001133 -0.013289 20.52092 2.13613 5.52701 0.005259 0.007655 0.001199 18.39361 2.13613 3.60486 -0.005259 0.007655 -0.001199 8.43203 5.89316 3.72077 -0.005259 -0.007655 -0.001199 10.55933 5.89316 5.64292 0.005259 -0.007655 0.001199 20.21208 1.70752 7.01440 0.005578 -0.002848 -0.021985 18.70245 1.70752 2.11747 -0.005578 -0.002848 0.021985 8.74087 6.32178 2.23338 -0.005578 0.002848 0.021985 10.25049 6.32178 7.13031 0.005578 0.002848 -0.021985 3.70118 2.01860 3.10966 -0.000464 -0.002685 0.009505 15.29018 2.01860 6.25403 0.000464 -0.002685 -0.009505 25.25177 6.01070 6.13812 0.000464 0.002685 -0.009505 13.66277 6.01070 2.99375 -0.000464 0.002685 0.009505 22.69457 3.20787 2.49206 -0.004864 0.009402 0.000565 16.21996 3.20787 6.63980 0.004864 0.009402 -0.000565 6.25837 4.82143 6.75572 0.004864 -0.009402 -0.000565 12.73298 4.82143 2.60798 -0.004864 -0.009402 0.000565 13.23936 -0.00000 7.62535 0.016222 0.000000 -0.029244 5.75200 -0.00000 1.73834 -0.016222 0.000000 0.029244 12.27765 -0.00000 8.90534 -0.031145 0.000000 0.011164 6.71371 -0.00000 0.45835 0.031145 0.000000 -0.011164 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8478876567 eV energy without entropy= -689.8478876567 energy(sigma->0) = -689.84788766 d Force = 0.1063217E-02[ 0.666E-03, 0.146E-02] d Energy = 0.1098744E-02-0.355E-04 d Force =-0.5962578E+00[-0.597E+00,-0.596E+00] d Ewald = 0.1226858E+00-0.719E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001099 1 .order -0.001107 -0.001503 -0.000711 (g-gl).g = 0.492E-02 g.g = 0.494E-02 gl.gl = 0.487E-02 g(Force) = 0.485E-02 g(Stress)= 0.910E-04 ortho = 0.106E-03 gamma = 1.00888 trial = 0.29760 opt step = 0.56481 (harmonic = 0.56481) maximal distance =0.00844990 next E = -689.848216 (d E = -0.00143) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1521688E-02 (-0.4353825E-01) number of electron 560.0000007 magnetization augmentation part 35.0807673 magnetization free energy = -0.677554713002E+03 energy without entropy= -0.677554713002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.8884311E-03 (-0.1005495E-02) number of electron 560.0000007 magnetization augmentation part 35.0834398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9332 0.9332 free energy = -0.677555601434E+03 energy without entropy= -0.677555601434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4890282E-04 (-0.1792502E-04) number of electron 560.0000007 magnetization augmentation part 35.0842053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5074 1.0136 2.0011 free energy = -0.677555552531E+03 energy without entropy= -0.677555552531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1102754E-04 (-0.1478637E-04) number of electron 560.0000007 magnetization augmentation part 35.0839940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 2.2071 0.9416 0.9416 free energy = -0.677555541503E+03 energy without entropy= -0.677555541503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1479340E-05 (-0.2368407E-05) number of electron 560.0000007 magnetization augmentation part 35.0839940 magnetization free energy = -0.677555542983E+03 energy without entropy= -0.677555542983E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5437 2 -35.5437 3 -35.1701 4 -35.1701 5 -35.0932 6 -35.0932 7 -35.0932 8 -35.0932 9 -39.1750 10 -39.2122 11 -39.0963 12 -39.0963 13 -39.0816 14 -39.0816 15 -39.0816 16 -39.0816 17 -95.1572 18 -95.1572 19 -95.1572 20 -95.1572 21 -94.8844 22 -94.8844 23 -94.8844 24 -94.8844 25 -93.9036 26 -93.9036 27 -93.3653 28 -93.3653 29 -93.2625 30 -93.2625 31 -93.2625 32 -93.2625 33 -74.4401 34 -74.4401 35 -74.4401 36 -74.4401 37 -74.6549 38 -74.6549 39 -74.6549 40 -74.6549 41 -74.6410 42 -74.6410 43 -74.6410 44 -74.6410 45 -74.8365 46 -74.8365 47 -74.8365 48 -74.8365 49 -74.6209 50 -74.6209 51 -74.6209 52 -74.6209 53 -74.5458 54 -74.5458 55 -74.5458 56 -74.5458 57 -74.7270 58 -74.7270 59 -74.7270 60 -74.7270 61 -74.2160 62 -74.2160 63 -74.2160 64 -74.2160 65 -75.2428 66 -75.2428 67 -74.9367 68 -74.9367 69 -75.1342 70 -75.1342 71 -75.1342 72 -75.1342 73 -74.8899 74 -74.8899 75 -74.8899 76 -74.8899 77 -75.3524 78 -75.3524 79 -75.3524 80 -75.3524 81 -75.1692 82 -75.1692 83 -75.1692 84 -75.1692 85 -75.0960 86 -75.0960 87 -38.7599 88 -38.7599 89 -39.1504 90 -39.1504 91 -38.0841 92 -38.0841 93 -39.0067 94 -39.0067 95 -38.2841 96 -38.2841 97 -38.2841 98 -38.2841 99 -38.5941 100 -38.5941 101 -38.5941 102 -38.5941 103 -38.2787 104 -38.2787 105 -38.2787 106 -38.2787 107 -38.5309 108 -38.5309 109 -38.5309 110 -38.5309 111 -39.1221 112 -39.1221 113 -39.1221 114 -39.1221 115 -38.7909 116 -38.7909 117 -38.7909 118 -38.7909 119 -38.6491 120 -38.6491 121 -38.6491 122 -38.6491 123 -38.5242 124 -38.5242 125 -38.5242 126 -38.5242 127 -38.6090 128 -38.6090 129 -38.7667 130 -38.7667 E-fermi : -0.2863 XC(G=0): -8.5134 alpha+bet : -7.6846 Fermi energy: -0.2862514376 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2596 2.00000 2 -28.2596 2.00000 3 -27.9037 2.00000 4 -27.9036 2.00000 5 -27.8217 2.00000 6 -27.8217 2.00000 7 -27.8156 2.00000 8 -27.8155 2.00000 9 -23.5766 2.00000 10 -23.5680 2.00000 11 -23.5117 2.00000 12 -23.5089 2.00000 13 -23.2803 2.00000 14 -23.2747 2.00000 15 -23.2205 2.00000 16 -23.2161 2.00000 17 -20.1204 2.00000 18 -20.0974 2.00000 19 -20.0564 2.00000 20 -20.0361 2.00000 21 -19.9662 2.00000 22 -19.9443 2.00000 23 -19.9307 2.00000 24 -19.9276 2.00000 25 -19.8801 2.00000 26 -19.8614 2.00000 27 -19.8373 2.00000 28 -19.8365 2.00000 29 -19.7430 2.00000 30 -19.7396 2.00000 31 -19.7141 2.00000 32 -19.7062 2.00000 33 -19.7009 2.00000 34 -19.6891 2.00000 35 -19.6800 2.00000 36 -19.6725 2.00000 37 -19.4471 2.00000 38 -19.4185 2.00000 39 -19.3932 2.00000 40 -19.3923 2.00000 41 -19.3438 2.00000 42 -19.3418 2.00000 43 -19.3224 2.00000 44 -19.3182 2.00000 45 -19.3006 2.00000 46 -19.2984 2.00000 47 -19.2476 2.00000 48 -19.2368 2.00000 49 -19.2155 2.00000 50 -19.1745 2.00000 51 -19.1262 2.00000 52 -19.1091 2.00000 53 -19.1041 2.00000 54 -19.0918 2.00000 55 -19.0418 2.00000 56 -19.0395 2.00000 57 -19.0378 2.00000 58 -19.0240 2.00000 59 -18.9941 2.00000 60 -18.9703 2.00000 61 -18.9363 2.00000 62 -18.9089 2.00000 63 -13.5539 2.00000 64 -13.5526 2.00000 65 -13.0069 2.00000 66 -13.0014 2.00000 67 -12.9451 2.00000 68 -12.9426 2.00000 69 -12.8734 2.00000 70 -12.8704 2.00000 71 -11.7603 2.00000 72 -11.7585 2.00000 73 -11.7577 2.00000 74 -11.7576 2.00000 75 -11.7341 2.00000 76 -11.7339 2.00000 77 -11.4383 2.00000 78 -11.4333 2.00000 79 -11.4082 2.00000 80 -11.4081 2.00000 81 -11.4029 2.00000 82 -11.4015 2.00000 83 -11.3880 2.00000 84 -11.3879 2.00000 85 -11.3629 2.00000 86 -11.3608 2.00000 87 -11.3348 2.00000 88 -11.3307 2.00000 89 -11.3085 2.00000 90 -11.3056 2.00000 91 -11.3050 2.00000 92 -11.3035 2.00000 93 -11.2935 2.00000 94 -11.2914 2.00000 95 -9.6211 2.00000 96 -9.4550 2.00000 97 -9.4155 2.00000 98 -9.2720 2.00000 99 -9.2511 2.00000 100 -9.0383 2.00000 101 -9.0276 2.00000 102 -8.8773 2.00000 103 -8.1696 2.00000 104 -8.0453 2.00000 105 -7.9601 2.00000 106 -7.9005 2.00000 107 -7.8992 2.00000 108 -7.8674 2.00000 109 -7.8002 2.00000 110 -7.7883 2.00000 111 -7.7713 2.00000 112 -7.6917 2.00000 113 -7.6820 2.00000 114 -7.6461 2.00000 115 -7.6405 2.00000 116 -7.6110 2.00000 117 -7.5740 2.00000 118 -7.5440 2.00000 119 -7.4994 2.00000 120 -7.4934 2.00000 121 -7.4423 2.00000 122 -7.3602 2.00000 123 -7.3473 2.00000 124 -7.2443 2.00000 125 -7.1636 2.00000 126 -7.1565 2.00000 127 -7.1268 2.00000 128 -7.0462 2.00000 129 -6.9439 2.00000 130 -6.9034 2.00000 131 -6.8079 2.00000 132 -6.8005 2.00000 133 -6.7650 2.00000 134 -6.7487 2.00000 135 -6.7044 2.00000 136 -6.6646 2.00000 137 -6.5546 2.00000 138 -6.5429 2.00000 139 -6.5428 2.00000 140 -6.4255 2.00000 141 -6.4058 2.00000 142 -6.3998 2.00000 143 -6.2765 2.00000 144 -6.2688 2.00000 145 -6.1166 2.00000 146 -6.1128 2.00000 147 -5.9286 2.00000 148 -5.8883 2.00000 149 -5.5354 2.00000 150 -5.4994 2.00000 151 -5.3663 2.00000 152 -5.3498 2.00000 153 -5.1360 2.00000 154 -5.0868 2.00000 155 -5.0706 2.00000 156 -5.0125 2.00000 157 -5.0102 2.00000 158 -4.8467 2.00000 159 -4.7484 2.00000 160 -4.7323 2.00000 161 -4.7249 2.00000 162 -4.6158 2.00000 163 -4.6156 2.00000 164 -4.5672 2.00000 165 -4.5141 2.00000 166 -4.4868 2.00000 167 -4.3310 2.00000 168 -4.3165 2.00000 169 -3.9737 2.00000 170 -3.8865 2.00000 171 -3.8536 2.00000 172 -3.8149 2.00000 173 -3.7823 2.00000 174 -3.7575 2.00000 175 -3.6829 2.00000 176 -3.6572 2.00000 177 -3.6409 2.00000 178 -3.6047 2.00000 179 -3.5674 2.00000 180 -3.5172 2.00000 181 -3.4316 2.00000 182 -3.4249 2.00000 183 -3.4201 2.00000 184 -3.4010 2.00000 185 -3.3643 2.00000 186 -3.3466 2.00000 187 -3.3198 2.00000 188 -3.2893 2.00000 189 -3.2880 2.00000 190 -3.2615 2.00000 191 -3.2037 2.00000 192 -3.1623 2.00000 193 -3.1443 2.00000 194 -3.1189 2.00000 195 -3.0858 2.00000 196 -3.0114 2.00000 197 -3.0064 2.00000 198 -2.9915 2.00000 199 -2.9705 2.00000 200 -2.9171 2.00000 201 -2.9034 2.00000 202 -2.8275 2.00000 203 -2.7742 2.00000 204 -2.7620 2.00000 205 -2.7557 2.00000 206 -2.7202 2.00000 207 -2.7064 2.00000 208 -2.6897 2.00000 209 -2.5775 2.00000 210 -2.5608 2.00000 211 -2.4726 2.00000 212 -2.4405 2.00000 213 -2.4395 2.00000 214 -2.4247 2.00000 215 -2.3592 2.00000 216 -2.3537 2.00000 217 -2.3453 2.00000 218 -2.2817 2.00000 219 -2.2630 2.00000 220 -2.1894 2.00000 221 -2.1190 2.00000 222 -2.1103 2.00000 223 -2.1036 2.00000 224 -1.9759 2.00000 225 -1.9742 2.00000 226 -1.9603 2.00000 227 -1.9445 2.00000 228 -1.9278 2.00000 229 -1.7188 2.00000 230 -1.7180 2.00000 231 -1.7157 2.00000 232 -1.6953 2.00000 233 -1.6624 2.00000 234 -1.6587 2.00000 235 -1.5981 2.00000 236 -1.5623 2.00000 237 -1.4666 2.00000 238 -1.4608 2.00000 239 -1.4503 2.00000 240 -1.3784 2.00000 241 -1.3451 2.00000 242 -1.3412 2.00000 243 -1.3305 2.00000 244 -1.3281 2.00000 245 -1.3015 2.00000 246 -1.2556 2.00000 247 -1.2496 2.00000 248 -1.2300 2.00000 249 -1.2271 2.00000 250 -1.2026 2.00000 251 -1.1663 2.00000 252 -1.1386 2.00000 253 -1.1353 2.00000 254 -1.1078 2.00000 255 -1.1073 2.00000 256 -1.0911 2.00000 257 -1.0746 2.00000 258 -1.0653 2.00000 259 -1.0501 2.00000 260 -1.0421 2.00000 261 -1.0216 2.00000 262 -1.0175 2.00000 263 -1.0095 2.00000 264 -1.0059 2.00000 265 -1.0017 2.00000 266 -0.9856 2.00000 267 -0.9327 2.00000 268 -0.9290 2.00000 269 -0.9015 2.00000 270 -0.8858 2.00000 271 -0.8428 2.00000 272 -0.8425 2.00000 273 -0.8413 2.00000 274 -0.8129 2.00000 275 -0.7385 2.00000 276 -0.7332 2.00000 277 -0.7332 2.00000 278 -0.7266 2.00000 279 -0.5308 2.00000 280 -0.5209 2.00000 281 4.4177 0.00000 282 5.5471 0.00000 283 5.7304 0.00000 284 6.0371 0.00000 285 6.1543 0.00000 286 6.3159 0.00000 287 6.3722 0.00000 288 6.4365 0.00000 289 6.5835 0.00000 290 6.6729 0.00000 291 6.7831 0.00000 292 6.8746 0.00000 293 6.9435 0.00000 294 6.9664 0.00000 295 7.1101 0.00000 296 7.1234 0.00000 297 7.1537 0.00000 298 7.2125 0.00000 299 7.3518 0.00000 300 7.4352 0.00000 301 7.4434 0.00000 302 7.4519 0.00000 303 7.5324 0.00000 304 7.5367 0.00000 305 7.5495 0.00000 306 7.5821 0.00000 307 7.5835 0.00000 308 7.6832 0.00000 309 7.7246 0.00000 310 7.7412 0.00000 311 7.7817 0.00000 312 7.7915 0.00000 313 7.8094 0.00000 314 7.8985 0.00000 315 7.9014 0.00000 316 7.9121 0.00000 317 7.9550 0.00000 318 7.9573 0.00000 319 7.9835 0.00000 320 8.0240 0.00000 321 8.0374 0.00000 322 8.0678 0.00000 323 8.1050 0.00000 324 8.1736 0.00000 325 8.2218 0.00000 326 8.2288 0.00000 327 8.2322 0.00000 328 8.2627 0.00000 329 8.3270 0.00000 330 8.3639 0.00000 331 8.4109 0.00000 332 8.4515 0.00000 333 8.4579 0.00000 334 8.4597 0.00000 335 8.4881 0.00000 336 8.5308 0.00000 337 8.5452 0.00000 338 8.5639 0.00000 339 8.6690 0.00000 340 8.6855 0.00000 341 8.6856 0.00000 342 8.7157 0.00000 343 8.7286 0.00000 344 8.7517 0.00000 345 8.7571 0.00000 346 8.8183 0.00000 347 8.8491 0.00000 348 8.8885 0.00000 349 8.9086 0.00000 350 8.9832 0.00000 351 8.9973 0.00000 352 9.0056 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2596 2.00000 2 -28.2596 2.00000 3 -27.9037 2.00000 4 -27.9037 2.00000 5 -27.8217 2.00000 6 -27.8217 2.00000 7 -27.8155 2.00000 8 -27.8155 2.00000 9 -23.5759 2.00000 10 -23.5688 2.00000 11 -23.5125 2.00000 12 -23.5081 2.00000 13 -23.2808 2.00000 14 -23.2743 2.00000 15 -23.2201 2.00000 16 -23.2165 2.00000 17 -20.1203 2.00000 18 -20.0969 2.00000 19 -20.0566 2.00000 20 -20.0372 2.00000 21 -19.9640 2.00000 22 -19.9430 2.00000 23 -19.9312 2.00000 24 -19.9290 2.00000 25 -19.8807 2.00000 26 -19.8616 2.00000 27 -19.8377 2.00000 28 -19.8367 2.00000 29 -19.7415 2.00000 30 -19.7409 2.00000 31 -19.7174 2.00000 32 -19.7038 2.00000 33 -19.6984 2.00000 34 -19.6875 2.00000 35 -19.6841 2.00000 36 -19.6711 2.00000 37 -19.4455 2.00000 38 -19.4187 2.00000 39 -19.3954 2.00000 40 -19.3926 2.00000 41 -19.3479 2.00000 42 -19.3378 2.00000 43 -19.3210 2.00000 44 -19.3201 2.00000 45 -19.3007 2.00000 46 -19.2959 2.00000 47 -19.2544 2.00000 48 -19.2332 2.00000 49 -19.2082 2.00000 50 -19.1799 2.00000 51 -19.1252 2.00000 52 -19.1093 2.00000 53 -19.1039 2.00000 54 -19.0926 2.00000 55 -19.0417 2.00000 56 -19.0396 2.00000 57 -19.0383 2.00000 58 -19.0233 2.00000 59 -18.9942 2.00000 60 -18.9701 2.00000 61 -18.9362 2.00000 62 -18.9091 2.00000 63 -13.5533 2.00000 64 -13.5532 2.00000 65 -13.0045 2.00000 66 -13.0040 2.00000 67 -12.9440 2.00000 68 -12.9437 2.00000 69 -12.8719 2.00000 70 -12.8715 2.00000 71 -11.7597 2.00000 72 -11.7592 2.00000 73 -11.7578 2.00000 74 -11.7575 2.00000 75 -11.7340 2.00000 76 -11.7339 2.00000 77 -11.4363 2.00000 78 -11.4361 2.00000 79 -11.4094 2.00000 80 -11.4093 2.00000 81 -11.3995 2.00000 82 -11.3994 2.00000 83 -11.3897 2.00000 84 -11.3893 2.00000 85 -11.3617 2.00000 86 -11.3616 2.00000 87 -11.3327 2.00000 88 -11.3326 2.00000 89 -11.3072 2.00000 90 -11.3068 2.00000 91 -11.3047 2.00000 92 -11.3045 2.00000 93 -11.2923 2.00000 94 -11.2923 2.00000 95 -9.6092 2.00000 96 -9.4868 2.00000 97 -9.4000 2.00000 98 -9.2874 2.00000 99 -9.2081 2.00000 100 -9.0899 2.00000 101 -8.9949 2.00000 102 -8.8835 2.00000 103 -8.1608 2.00000 104 -8.0467 2.00000 105 -7.9932 2.00000 106 -7.8993 2.00000 107 -7.8767 2.00000 108 -7.8628 2.00000 109 -7.7994 2.00000 110 -7.7972 2.00000 111 -7.7395 2.00000 112 -7.7390 2.00000 113 -7.6485 2.00000 114 -7.6466 2.00000 115 -7.6213 2.00000 116 -7.6120 2.00000 117 -7.5732 2.00000 118 -7.5693 2.00000 119 -7.4969 2.00000 120 -7.4892 2.00000 121 -7.4310 2.00000 122 -7.3766 2.00000 123 -7.3096 2.00000 124 -7.2567 2.00000 125 -7.1826 2.00000 126 -7.1525 2.00000 127 -7.1317 2.00000 128 -7.1263 2.00000 129 -6.8870 2.00000 130 -6.8743 2.00000 131 -6.8374 2.00000 132 -6.8020 2.00000 133 -6.7579 2.00000 134 -6.7100 2.00000 135 -6.7044 2.00000 136 -6.6618 2.00000 137 -6.5964 2.00000 138 -6.5584 2.00000 139 -6.5232 2.00000 140 -6.4188 2.00000 141 -6.4098 2.00000 142 -6.4035 2.00000 143 -6.2725 2.00000 144 -6.2705 2.00000 145 -6.1228 2.00000 146 -6.1045 2.00000 147 -5.9207 2.00000 148 -5.8967 2.00000 149 -5.5239 2.00000 150 -5.5067 2.00000 151 -5.3863 2.00000 152 -5.3464 2.00000 153 -5.1142 2.00000 154 -5.0981 2.00000 155 -5.0752 2.00000 156 -5.0226 2.00000 157 -4.9353 2.00000 158 -4.9053 2.00000 159 -4.7535 2.00000 160 -4.7470 2.00000 161 -4.6593 2.00000 162 -4.6381 2.00000 163 -4.6038 2.00000 164 -4.5846 2.00000 165 -4.5140 2.00000 166 -4.5045 2.00000 167 -4.3385 2.00000 168 -4.3131 2.00000 169 -3.9831 2.00000 170 -3.8999 2.00000 171 -3.8335 2.00000 172 -3.8127 2.00000 173 -3.7798 2.00000 174 -3.7509 2.00000 175 -3.7008 2.00000 176 -3.6930 2.00000 177 -3.6056 2.00000 178 -3.5997 2.00000 179 -3.5727 2.00000 180 -3.5399 2.00000 181 -3.4306 2.00000 182 -3.4245 2.00000 183 -3.4029 2.00000 184 -3.3891 2.00000 185 -3.3460 2.00000 186 -3.3443 2.00000 187 -3.3226 2.00000 188 -3.3152 2.00000 189 -3.2744 2.00000 190 -3.2618 2.00000 191 -3.2142 2.00000 192 -3.1411 2.00000 193 -3.1359 2.00000 194 -3.1073 2.00000 195 -3.0824 2.00000 196 -3.0508 2.00000 197 -3.0447 2.00000 198 -3.0011 2.00000 199 -2.9503 2.00000 200 -2.8948 2.00000 201 -2.8653 2.00000 202 -2.8543 2.00000 203 -2.7623 2.00000 204 -2.7608 2.00000 205 -2.7394 2.00000 206 -2.7256 2.00000 207 -2.7093 2.00000 208 -2.6938 2.00000 209 -2.5864 2.00000 210 -2.5545 2.00000 211 -2.4642 2.00000 212 -2.4613 2.00000 213 -2.4106 2.00000 214 -2.4073 2.00000 215 -2.3671 2.00000 216 -2.3553 2.00000 217 -2.3492 2.00000 218 -2.3215 2.00000 219 -2.2691 2.00000 220 -2.1638 2.00000 221 -2.1288 2.00000 222 -2.1053 2.00000 223 -2.0950 2.00000 224 -1.9838 2.00000 225 -1.9790 2.00000 226 -1.9563 2.00000 227 -1.9494 2.00000 228 -1.9351 2.00000 229 -1.7189 2.00000 230 -1.7160 2.00000 231 -1.7004 2.00000 232 -1.6868 2.00000 233 -1.6784 2.00000 234 -1.6331 2.00000 235 -1.5857 2.00000 236 -1.5827 2.00000 237 -1.4811 2.00000 238 -1.4776 2.00000 239 -1.4336 2.00000 240 -1.3705 2.00000 241 -1.3689 2.00000 242 -1.3431 2.00000 243 -1.3143 2.00000 244 -1.3119 2.00000 245 -1.2967 2.00000 246 -1.2659 2.00000 247 -1.2603 2.00000 248 -1.2454 2.00000 249 -1.2188 2.00000 250 -1.1860 2.00000 251 -1.1762 2.00000 252 -1.1435 2.00000 253 -1.1374 2.00000 254 -1.1347 2.00000 255 -1.1032 2.00000 256 -1.0980 2.00000 257 -1.0850 2.00000 258 -1.0520 2.00000 259 -1.0413 2.00000 260 -1.0298 2.00000 261 -1.0265 2.00000 262 -1.0105 2.00000 263 -1.0018 2.00000 264 -0.9969 2.00000 265 -0.9757 2.00000 266 -0.9608 2.00000 267 -0.9503 2.00000 268 -0.9356 2.00000 269 -0.9139 2.00000 270 -0.8969 2.00000 271 -0.8761 2.00000 272 -0.8430 2.00000 273 -0.8427 2.00000 274 -0.8082 2.00000 275 -0.7540 2.00000 276 -0.7406 2.00000 277 -0.7282 2.00000 278 -0.6849 2.00000 279 -0.5396 2.00000 280 -0.5289 2.00000 281 4.7666 0.00000 282 4.9286 0.00000 283 5.8439 0.00000 284 5.9113 0.00000 285 6.1853 0.00000 286 6.3673 0.00000 287 6.3934 0.00000 288 6.4916 0.00000 289 6.6416 0.00000 290 6.7522 0.00000 291 6.8788 0.00000 292 6.9661 0.00000 293 7.0131 0.00000 294 7.0318 0.00000 295 7.0426 0.00000 296 7.1765 0.00000 297 7.1847 0.00000 298 7.2942 0.00000 299 7.3067 0.00000 300 7.3133 0.00000 301 7.3837 0.00000 302 7.4003 0.00000 303 7.4971 0.00000 304 7.5474 0.00000 305 7.5652 0.00000 306 7.6062 0.00000 307 7.6438 0.00000 308 7.6487 0.00000 309 7.6697 0.00000 310 7.7219 0.00000 311 7.7443 0.00000 312 7.7660 0.00000 313 7.7916 0.00000 314 7.8122 0.00000 315 7.8492 0.00000 316 7.9025 0.00000 317 7.9190 0.00000 318 7.9786 0.00000 319 7.9906 0.00000 320 8.0175 0.00000 321 8.0540 0.00000 322 8.1110 0.00000 323 8.1125 0.00000 324 8.1610 0.00000 325 8.2209 0.00000 326 8.2271 0.00000 327 8.2518 0.00000 328 8.2752 0.00000 329 8.3259 0.00000 330 8.3370 0.00000 331 8.3396 0.00000 332 8.3949 0.00000 333 8.4355 0.00000 334 8.4734 0.00000 335 8.5152 0.00000 336 8.5565 0.00000 337 8.5572 0.00000 338 8.6059 0.00000 339 8.6314 0.00000 340 8.6886 0.00000 341 8.7085 0.00000 342 8.7148 0.00000 343 8.7284 0.00000 344 8.7538 0.00000 345 8.7760 0.00000 346 8.8131 0.00000 347 8.8803 0.00000 348 8.9086 0.00000 349 8.9187 0.00000 350 8.9506 0.00000 351 8.9747 0.00000 352 9.0133 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2596 2.00000 2 -28.2596 2.00000 3 -27.9037 2.00000 4 -27.9036 2.00000 5 -27.8217 2.00000 6 -27.8217 2.00000 7 -27.8156 2.00000 8 -27.8155 2.00000 9 -23.5752 2.00000 10 -23.5695 2.00000 11 -23.5133 2.00000 12 -23.5073 2.00000 13 -23.2812 2.00000 14 -23.2739 2.00000 15 -23.2197 2.00000 16 -23.2169 2.00000 17 -20.1206 2.00000 18 -20.0972 2.00000 19 -20.0562 2.00000 20 -20.0363 2.00000 21 -19.9621 2.00000 22 -19.9440 2.00000 23 -19.9316 2.00000 24 -19.9303 2.00000 25 -19.8816 2.00000 26 -19.8606 2.00000 27 -19.8397 2.00000 28 -19.8353 2.00000 29 -19.7423 2.00000 30 -19.7396 2.00000 31 -19.7197 2.00000 32 -19.6996 2.00000 33 -19.6973 2.00000 34 -19.6907 2.00000 35 -19.6852 2.00000 36 -19.6697 2.00000 37 -19.4440 2.00000 38 -19.4189 2.00000 39 -19.3973 2.00000 40 -19.3925 2.00000 41 -19.3524 2.00000 42 -19.3337 2.00000 43 -19.3229 2.00000 44 -19.3182 2.00000 45 -19.3008 2.00000 46 -19.2941 2.00000 47 -19.2607 2.00000 48 -19.2258 2.00000 49 -19.2039 2.00000 50 -19.1860 2.00000 51 -19.1262 2.00000 52 -19.1093 2.00000 53 -19.1033 2.00000 54 -19.0923 2.00000 55 -19.0416 2.00000 56 -19.0397 2.00000 57 -19.0390 2.00000 58 -19.0224 2.00000 59 -18.9943 2.00000 60 -18.9699 2.00000 61 -18.9362 2.00000 62 -18.9094 2.00000 63 -13.5539 2.00000 64 -13.5527 2.00000 65 -13.0066 2.00000 66 -13.0019 2.00000 67 -12.9447 2.00000 68 -12.9428 2.00000 69 -12.8737 2.00000 70 -12.8699 2.00000 71 -11.7596 2.00000 72 -11.7592 2.00000 73 -11.7581 2.00000 74 -11.7574 2.00000 75 -11.7341 2.00000 76 -11.7338 2.00000 77 -11.4381 2.00000 78 -11.4336 2.00000 79 -11.4085 2.00000 80 -11.4079 2.00000 81 -11.4035 2.00000 82 -11.4010 2.00000 83 -11.3888 2.00000 84 -11.3874 2.00000 85 -11.3626 2.00000 86 -11.3616 2.00000 87 -11.3350 2.00000 88 -11.3305 2.00000 89 -11.3088 2.00000 90 -11.3057 2.00000 91 -11.3050 2.00000 92 -11.3031 2.00000 93 -11.2936 2.00000 94 -11.2914 2.00000 95 -9.6211 2.00000 96 -9.4491 2.00000 97 -9.4066 2.00000 98 -9.2658 2.00000 99 -9.2480 2.00000 100 -9.0719 2.00000 101 -9.0585 2.00000 102 -8.8333 2.00000 103 -8.1626 2.00000 104 -8.0525 2.00000 105 -7.9754 2.00000 106 -7.9125 2.00000 107 -7.8927 2.00000 108 -7.8608 2.00000 109 -7.8059 2.00000 110 -7.8000 2.00000 111 -7.7650 2.00000 112 -7.6625 2.00000 113 -7.6623 2.00000 114 -7.6527 2.00000 115 -7.6349 2.00000 116 -7.6102 2.00000 117 -7.5648 2.00000 118 -7.5540 2.00000 119 -7.4996 2.00000 120 -7.4734 2.00000 121 -7.4277 2.00000 122 -7.4039 2.00000 123 -7.3544 2.00000 124 -7.2616 2.00000 125 -7.1553 2.00000 126 -7.1470 2.00000 127 -7.1337 2.00000 128 -7.0631 2.00000 129 -6.9797 2.00000 130 -6.9121 2.00000 131 -6.7711 2.00000 132 -6.7711 2.00000 133 -6.7654 2.00000 134 -6.7172 2.00000 135 -6.6830 2.00000 136 -6.6796 2.00000 137 -6.6072 2.00000 138 -6.5672 2.00000 139 -6.5253 2.00000 140 -6.4121 2.00000 141 -6.4101 2.00000 142 -6.3957 2.00000 143 -6.2811 2.00000 144 -6.2647 2.00000 145 -6.1323 2.00000 146 -6.0929 2.00000 147 -5.9129 2.00000 148 -5.9054 2.00000 149 -5.5555 2.00000 150 -5.4555 2.00000 151 -5.4080 2.00000 152 -5.3428 2.00000 153 -5.1325 2.00000 154 -5.1081 2.00000 155 -5.0323 2.00000 156 -5.0287 2.00000 157 -4.9629 2.00000 158 -4.8581 2.00000 159 -4.7949 2.00000 160 -4.7405 2.00000 161 -4.6732 2.00000 162 -4.6279 2.00000 163 -4.6122 2.00000 164 -4.5502 2.00000 165 -4.5259 2.00000 166 -4.5126 2.00000 167 -4.3427 2.00000 168 -4.3108 2.00000 169 -3.9981 2.00000 170 -3.8794 2.00000 171 -3.8543 2.00000 172 -3.8111 2.00000 173 -3.7752 2.00000 174 -3.7687 2.00000 175 -3.6841 2.00000 176 -3.6540 2.00000 177 -3.6380 2.00000 178 -3.5855 2.00000 179 -3.5629 2.00000 180 -3.5556 2.00000 181 -3.4590 2.00000 182 -3.4221 2.00000 183 -3.4041 2.00000 184 -3.3894 2.00000 185 -3.3549 2.00000 186 -3.3365 2.00000 187 -3.3204 2.00000 188 -3.3026 2.00000 189 -3.2704 2.00000 190 -3.2519 2.00000 191 -3.2131 2.00000 192 -3.1742 2.00000 193 -3.1440 2.00000 194 -3.1033 2.00000 195 -3.0687 2.00000 196 -3.0395 2.00000 197 -3.0269 2.00000 198 -2.9758 2.00000 199 -2.9649 2.00000 200 -2.8923 2.00000 201 -2.8780 2.00000 202 -2.8244 2.00000 203 -2.7690 2.00000 204 -2.7610 2.00000 205 -2.7600 2.00000 206 -2.7259 2.00000 207 -2.7179 2.00000 208 -2.6798 2.00000 209 -2.5980 2.00000 210 -2.5480 2.00000 211 -2.4895 2.00000 212 -2.4503 2.00000 213 -2.4015 2.00000 214 -2.3964 2.00000 215 -2.3849 2.00000 216 -2.3561 2.00000 217 -2.3524 2.00000 218 -2.2685 2.00000 219 -2.2545 2.00000 220 -2.2047 2.00000 221 -2.1147 2.00000 222 -2.1083 2.00000 223 -2.1028 2.00000 224 -1.9902 2.00000 225 -1.9868 2.00000 226 -1.9733 2.00000 227 -1.9497 2.00000 228 -1.9279 2.00000 229 -1.7167 2.00000 230 -1.7084 2.00000 231 -1.7023 2.00000 232 -1.6891 2.00000 233 -1.6808 2.00000 234 -1.6327 2.00000 235 -1.5843 2.00000 236 -1.5795 2.00000 237 -1.4725 2.00000 238 -1.4624 2.00000 239 -1.4598 2.00000 240 -1.3957 2.00000 241 -1.3739 2.00000 242 -1.3270 2.00000 243 -1.3264 2.00000 244 -1.3219 2.00000 245 -1.2907 2.00000 246 -1.2823 2.00000 247 -1.2350 2.00000 248 -1.2242 2.00000 249 -1.2196 2.00000 250 -1.1925 2.00000 251 -1.1740 2.00000 252 -1.1476 2.00000 253 -1.1459 2.00000 254 -1.1264 2.00000 255 -1.0944 2.00000 256 -1.0778 2.00000 257 -1.0754 2.00000 258 -1.0698 2.00000 259 -1.0476 2.00000 260 -1.0450 2.00000 261 -1.0396 2.00000 262 -1.0333 2.00000 263 -0.9874 2.00000 264 -0.9802 2.00000 265 -0.9726 2.00000 266 -0.9601 2.00000 267 -0.9575 2.00000 268 -0.9205 2.00000 269 -0.8991 2.00000 270 -0.8859 2.00000 271 -0.8849 2.00000 272 -0.8680 2.00000 273 -0.8423 2.00000 274 -0.8093 2.00000 275 -0.7498 2.00000 276 -0.7470 2.00000 277 -0.7268 2.00000 278 -0.6917 2.00000 279 -0.5367 2.00000 280 -0.5222 2.00000 281 4.9555 0.00000 282 5.1232 0.00000 283 5.2042 0.00000 284 5.7248 0.00000 285 6.3075 0.00000 286 6.3741 0.00000 287 6.5908 0.00000 288 6.6573 0.00000 289 6.7437 0.00000 290 6.8301 0.00000 291 6.8494 0.00000 292 6.8943 0.00000 293 7.0104 0.00000 294 7.1143 0.00000 295 7.1205 0.00000 296 7.1308 0.00000 297 7.1648 0.00000 298 7.2320 0.00000 299 7.2504 0.00000 300 7.2989 0.00000 301 7.3522 0.00000 302 7.4936 0.00000 303 7.5181 0.00000 304 7.5422 0.00000 305 7.5983 0.00000 306 7.6243 0.00000 307 7.6369 0.00000 308 7.6613 0.00000 309 7.6725 0.00000 310 7.6893 0.00000 311 7.7628 0.00000 312 7.7721 0.00000 313 7.7861 0.00000 314 7.8274 0.00000 315 7.8392 0.00000 316 7.8753 0.00000 317 7.9037 0.00000 318 7.9076 0.00000 319 7.9110 0.00000 320 8.0149 0.00000 321 8.0199 0.00000 322 8.0635 0.00000 323 8.1595 0.00000 324 8.2065 0.00000 325 8.2075 0.00000 326 8.2291 0.00000 327 8.2553 0.00000 328 8.2564 0.00000 329 8.3635 0.00000 330 8.3780 0.00000 331 8.4014 0.00000 332 8.4427 0.00000 333 8.4621 0.00000 334 8.4958 0.00000 335 8.5045 0.00000 336 8.5087 0.00000 337 8.5417 0.00000 338 8.5544 0.00000 339 8.6096 0.00000 340 8.6103 0.00000 341 8.6586 0.00000 342 8.6622 0.00000 343 8.6975 0.00000 344 8.7981 0.00000 345 8.7985 0.00000 346 8.8013 0.00000 347 8.8268 0.00000 348 8.8349 0.00000 349 8.8754 0.00000 350 8.9534 0.00000 351 8.9711 0.00000 352 8.9762 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2596 2.00000 2 -28.2596 2.00000 3 -27.9037 2.00000 4 -27.9036 2.00000 5 -27.8217 2.00000 6 -27.8217 2.00000 7 -27.8156 2.00000 8 -27.8155 2.00000 9 -23.5764 2.00000 10 -23.5677 2.00000 11 -23.5116 2.00000 12 -23.5088 2.00000 13 -23.2807 2.00000 14 -23.2750 2.00000 15 -23.2207 2.00000 16 -23.2162 2.00000 17 -20.1255 2.00000 18 -20.0938 2.00000 19 -20.0709 2.00000 20 -20.0217 2.00000 21 -19.9622 2.00000 22 -19.9494 2.00000 23 -19.9267 2.00000 24 -19.9263 2.00000 25 -19.8743 2.00000 26 -19.8677 2.00000 27 -19.8369 2.00000 28 -19.8344 2.00000 29 -19.7424 2.00000 30 -19.7393 2.00000 31 -19.7189 2.00000 32 -19.7151 2.00000 33 -19.6995 2.00000 34 -19.6889 2.00000 35 -19.6841 2.00000 36 -19.6606 2.00000 37 -19.4410 2.00000 38 -19.4208 2.00000 39 -19.3924 2.00000 40 -19.3923 2.00000 41 -19.3440 2.00000 42 -19.3420 2.00000 43 -19.3226 2.00000 44 -19.3190 2.00000 45 -19.2995 2.00000 46 -19.2934 2.00000 47 -19.2482 2.00000 48 -19.2347 2.00000 49 -19.2183 2.00000 50 -19.1774 2.00000 51 -19.1243 2.00000 52 -19.1121 2.00000 53 -19.1055 2.00000 54 -19.0925 2.00000 55 -19.0429 2.00000 56 -19.0428 2.00000 57 -19.0378 2.00000 58 -19.0238 2.00000 59 -18.9935 2.00000 60 -18.9697 2.00000 61 -18.9364 2.00000 62 -18.9092 2.00000 63 -13.5559 2.00000 64 -13.5554 2.00000 65 -13.0085 2.00000 66 -13.0032 2.00000 67 -12.9372 2.00000 68 -12.9362 2.00000 69 -12.8739 2.00000 70 -12.8693 2.00000 71 -11.7604 2.00000 72 -11.7588 2.00000 73 -11.7586 2.00000 74 -11.7580 2.00000 75 -11.7364 2.00000 76 -11.7358 2.00000 77 -11.4386 2.00000 78 -11.4336 2.00000 79 -11.4089 2.00000 80 -11.4081 2.00000 81 -11.4035 2.00000 82 -11.4015 2.00000 83 -11.3889 2.00000 84 -11.3885 2.00000 85 -11.3629 2.00000 86 -11.3608 2.00000 87 -11.3351 2.00000 88 -11.3307 2.00000 89 -11.3077 2.00000 90 -11.3061 2.00000 91 -11.3057 2.00000 92 -11.3035 2.00000 93 -11.2938 2.00000 94 -11.2912 2.00000 95 -9.5767 2.00000 96 -9.3936 2.00000 97 -9.3696 2.00000 98 -9.3098 2.00000 99 -9.2009 2.00000 100 -9.1119 2.00000 101 -9.0935 2.00000 102 -8.9354 2.00000 103 -8.1262 2.00000 104 -8.1063 2.00000 105 -8.0378 2.00000 106 -7.8983 2.00000 107 -7.8874 2.00000 108 -7.8683 2.00000 109 -7.8038 2.00000 110 -7.7662 2.00000 111 -7.7625 2.00000 112 -7.6931 2.00000 113 -7.6809 2.00000 114 -7.6540 2.00000 115 -7.6296 2.00000 116 -7.5942 2.00000 117 -7.5864 2.00000 118 -7.5365 2.00000 119 -7.4805 2.00000 120 -7.4801 2.00000 121 -7.4646 2.00000 122 -7.3458 2.00000 123 -7.3414 2.00000 124 -7.2553 2.00000 125 -7.2362 2.00000 126 -7.1462 2.00000 127 -7.0548 2.00000 128 -7.0357 2.00000 129 -6.8932 2.00000 130 -6.8905 2.00000 131 -6.8445 2.00000 132 -6.8027 2.00000 133 -6.7296 2.00000 134 -6.7281 2.00000 135 -6.7020 2.00000 136 -6.6722 2.00000 137 -6.5568 2.00000 138 -6.5319 2.00000 139 -6.4987 2.00000 140 -6.4636 2.00000 141 -6.4453 2.00000 142 -6.3340 2.00000 143 -6.3331 2.00000 144 -6.3023 2.00000 145 -6.1185 2.00000 146 -6.1070 2.00000 147 -5.9239 2.00000 148 -5.8856 2.00000 149 -5.5422 2.00000 150 -5.4747 2.00000 151 -5.3507 2.00000 152 -5.3283 2.00000 153 -5.1647 2.00000 154 -5.0940 2.00000 155 -5.0500 2.00000 156 -5.0235 2.00000 157 -4.9922 2.00000 158 -4.8427 2.00000 159 -4.7547 2.00000 160 -4.7198 2.00000 161 -4.7068 2.00000 162 -4.6689 2.00000 163 -4.6384 2.00000 164 -4.5438 2.00000 165 -4.4903 2.00000 166 -4.4546 2.00000 167 -4.4217 2.00000 168 -4.3940 2.00000 169 -3.9581 2.00000 170 -3.9424 2.00000 171 -3.8893 2.00000 172 -3.7842 2.00000 173 -3.7557 2.00000 174 -3.7328 2.00000 175 -3.6501 2.00000 176 -3.6429 2.00000 177 -3.5579 2.00000 178 -3.4959 2.00000 179 -3.4898 2.00000 180 -3.4775 2.00000 181 -3.4757 2.00000 182 -3.4024 2.00000 183 -3.3777 2.00000 184 -3.3740 2.00000 185 -3.3458 2.00000 186 -3.3376 2.00000 187 -3.3032 2.00000 188 -3.2890 2.00000 189 -3.2889 2.00000 190 -3.2412 2.00000 191 -3.2331 2.00000 192 -3.2158 2.00000 193 -3.1801 2.00000 194 -3.1268 2.00000 195 -3.1044 2.00000 196 -3.0691 2.00000 197 -3.0471 2.00000 198 -3.0321 2.00000 199 -2.9754 2.00000 200 -2.9485 2.00000 201 -2.9033 2.00000 202 -2.8253 2.00000 203 -2.8201 2.00000 204 -2.8060 2.00000 205 -2.7901 2.00000 206 -2.7826 2.00000 207 -2.7142 2.00000 208 -2.6991 2.00000 209 -2.5735 2.00000 210 -2.5586 2.00000 211 -2.4735 2.00000 212 -2.4305 2.00000 213 -2.4242 2.00000 214 -2.4020 2.00000 215 -2.3741 2.00000 216 -2.3607 2.00000 217 -2.3263 2.00000 218 -2.1977 2.00000 219 -2.1956 2.00000 220 -2.1703 2.00000 221 -2.1264 2.00000 222 -2.1121 2.00000 223 -2.0663 2.00000 224 -1.9859 2.00000 225 -1.9639 2.00000 226 -1.9619 2.00000 227 -1.9618 2.00000 228 -1.9534 2.00000 229 -1.7018 2.00000 230 -1.6890 2.00000 231 -1.6883 2.00000 232 -1.6866 2.00000 233 -1.6729 2.00000 234 -1.6572 2.00000 235 -1.6056 2.00000 236 -1.5927 2.00000 237 -1.5007 2.00000 238 -1.4548 2.00000 239 -1.4538 2.00000 240 -1.3744 2.00000 241 -1.3572 2.00000 242 -1.3366 2.00000 243 -1.3267 2.00000 244 -1.3094 2.00000 245 -1.3009 2.00000 246 -1.2725 2.00000 247 -1.2374 2.00000 248 -1.2305 2.00000 249 -1.2199 2.00000 250 -1.1786 2.00000 251 -1.1686 2.00000 252 -1.1387 2.00000 253 -1.1381 2.00000 254 -1.1181 2.00000 255 -1.1054 2.00000 256 -1.0914 2.00000 257 -1.0830 2.00000 258 -1.0771 2.00000 259 -1.0732 2.00000 260 -1.0403 2.00000 261 -1.0343 2.00000 262 -1.0244 2.00000 263 -1.0058 2.00000 264 -1.0003 2.00000 265 -0.9900 2.00000 266 -0.9886 2.00000 267 -0.9437 2.00000 268 -0.9307 2.00000 269 -0.9296 2.00000 270 -0.8955 2.00000 271 -0.8843 2.00000 272 -0.8433 2.00000 273 -0.8405 2.00000 274 -0.8347 2.00000 275 -0.7660 2.00000 276 -0.7385 2.00000 277 -0.7277 2.00000 278 -0.7276 2.00000 279 -0.5346 2.00000 280 -0.5136 2.00000 281 4.9787 0.00000 282 5.2014 0.00000 283 5.9451 0.00000 284 5.9772 0.00000 285 6.0662 0.00000 286 6.1870 0.00000 287 6.3222 0.00000 288 6.5284 0.00000 289 6.5297 0.00000 290 6.5884 0.00000 291 6.7924 0.00000 292 6.8068 0.00000 293 6.8410 0.00000 294 6.9307 0.00000 295 7.0576 0.00000 296 7.0871 0.00000 297 7.1320 0.00000 298 7.1774 0.00000 299 7.1846 0.00000 300 7.3308 0.00000 301 7.3723 0.00000 302 7.4221 0.00000 303 7.4720 0.00000 304 7.5285 0.00000 305 7.5769 0.00000 306 7.5893 0.00000 307 7.6364 0.00000 308 7.6471 0.00000 309 7.7314 0.00000 310 7.7991 0.00000 311 7.8042 0.00000 312 7.8270 0.00000 313 7.8300 0.00000 314 7.8523 0.00000 315 7.8777 0.00000 316 7.9179 0.00000 317 7.9813 0.00000 318 8.0305 0.00000 319 8.0405 0.00000 320 8.0672 0.00000 321 8.1307 0.00000 322 8.1511 0.00000 323 8.1795 0.00000 324 8.1807 0.00000 325 8.2670 0.00000 326 8.2740 0.00000 327 8.2878 0.00000 328 8.3399 0.00000 329 8.3551 0.00000 330 8.3610 0.00000 331 8.3611 0.00000 332 8.4797 0.00000 333 8.5155 0.00000 334 8.5215 0.00000 335 8.5441 0.00000 336 8.5821 0.00000 337 8.5856 0.00000 338 8.6368 0.00000 339 8.6433 0.00000 340 8.6609 0.00000 341 8.6737 0.00000 342 8.7166 0.00000 343 8.7267 0.00000 344 8.7418 0.00000 345 8.8304 0.00000 346 8.8445 0.00000 347 8.8555 0.00000 348 8.8762 0.00000 349 8.9033 0.00000 350 8.9153 0.00000 351 8.9861 0.00000 352 8.9876 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2596 2.00000 2 -28.2596 2.00000 3 -27.9037 2.00000 4 -27.9037 2.00000 5 -27.8217 2.00000 6 -27.8217 2.00000 7 -27.8155 2.00000 8 -27.8155 2.00000 9 -23.5757 2.00000 10 -23.5685 2.00000 11 -23.5124 2.00000 12 -23.5080 2.00000 13 -23.2811 2.00000 14 -23.2746 2.00000 15 -23.2202 2.00000 16 -23.2166 2.00000 17 -20.1253 2.00000 18 -20.0937 2.00000 19 -20.0713 2.00000 20 -20.0220 2.00000 21 -19.9601 2.00000 22 -19.9481 2.00000 23 -19.9285 2.00000 24 -19.9284 2.00000 25 -19.8715 2.00000 26 -19.8679 2.00000 27 -19.8369 2.00000 28 -19.8367 2.00000 29 -19.7411 2.00000 30 -19.7410 2.00000 31 -19.7216 2.00000 32 -19.7124 2.00000 33 -19.6974 2.00000 34 -19.6885 2.00000 35 -19.6866 2.00000 36 -19.6597 2.00000 37 -19.4393 2.00000 38 -19.4209 2.00000 39 -19.3948 2.00000 40 -19.3923 2.00000 41 -19.3480 2.00000 42 -19.3378 2.00000 43 -19.3210 2.00000 44 -19.3209 2.00000 45 -19.2993 2.00000 46 -19.2925 2.00000 47 -19.2543 2.00000 48 -19.2303 2.00000 49 -19.2110 2.00000 50 -19.1830 2.00000 51 -19.1249 2.00000 52 -19.1117 2.00000 53 -19.1060 2.00000 54 -19.0918 2.00000 55 -19.0440 2.00000 56 -19.0419 2.00000 57 -19.0383 2.00000 58 -19.0230 2.00000 59 -18.9936 2.00000 60 -18.9695 2.00000 61 -18.9363 2.00000 62 -18.9095 2.00000 63 -13.5557 2.00000 64 -13.5555 2.00000 65 -13.0061 2.00000 66 -13.0057 2.00000 67 -12.9368 2.00000 68 -12.9365 2.00000 69 -12.8716 2.00000 70 -12.8714 2.00000 71 -11.7600 2.00000 72 -11.7595 2.00000 73 -11.7584 2.00000 74 -11.7581 2.00000 75 -11.7361 2.00000 76 -11.7360 2.00000 77 -11.4365 2.00000 78 -11.4364 2.00000 79 -11.4096 2.00000 80 -11.4094 2.00000 81 -11.3999 2.00000 82 -11.3997 2.00000 83 -11.3907 2.00000 84 -11.3902 2.00000 85 -11.3616 2.00000 86 -11.3616 2.00000 87 -11.3328 2.00000 88 -11.3327 2.00000 89 -11.3068 2.00000 90 -11.3065 2.00000 91 -11.3052 2.00000 92 -11.3050 2.00000 93 -11.2924 2.00000 94 -11.2923 2.00000 95 -9.5766 2.00000 96 -9.3930 2.00000 97 -9.3688 2.00000 98 -9.3028 2.00000 99 -9.2027 2.00000 100 -9.1204 2.00000 101 -9.0961 2.00000 102 -8.9304 2.00000 103 -8.1263 2.00000 104 -8.1045 2.00000 105 -8.0397 2.00000 106 -7.9039 2.00000 107 -7.8936 2.00000 108 -7.8452 2.00000 109 -7.8056 2.00000 110 -7.7644 2.00000 111 -7.7564 2.00000 112 -7.7463 2.00000 113 -7.6926 2.00000 114 -7.6205 2.00000 115 -7.6054 2.00000 116 -7.5847 2.00000 117 -7.5767 2.00000 118 -7.5630 2.00000 119 -7.4861 2.00000 120 -7.4696 2.00000 121 -7.4537 2.00000 122 -7.3578 2.00000 123 -7.3437 2.00000 124 -7.2528 2.00000 125 -7.2489 2.00000 126 -7.1380 2.00000 127 -7.0555 2.00000 128 -7.0342 2.00000 129 -6.9085 2.00000 130 -6.8770 2.00000 131 -6.8431 2.00000 132 -6.8130 2.00000 133 -6.7343 2.00000 134 -6.7099 2.00000 135 -6.7038 2.00000 136 -6.6986 2.00000 137 -6.5440 2.00000 138 -6.5046 2.00000 139 -6.4936 2.00000 140 -6.4852 2.00000 141 -6.4410 2.00000 142 -6.3334 2.00000 143 -6.3229 2.00000 144 -6.3203 2.00000 145 -6.1184 2.00000 146 -6.1056 2.00000 147 -5.9144 2.00000 148 -5.8960 2.00000 149 -5.5193 2.00000 150 -5.4842 2.00000 151 -5.3535 2.00000 152 -5.3484 2.00000 153 -5.1288 2.00000 154 -5.1244 2.00000 155 -5.0668 2.00000 156 -5.0246 2.00000 157 -4.9205 2.00000 158 -4.9055 2.00000 159 -4.7270 2.00000 160 -4.7121 2.00000 161 -4.7060 2.00000 162 -4.6832 2.00000 163 -4.6026 2.00000 164 -4.5945 2.00000 165 -4.4896 2.00000 166 -4.4599 2.00000 167 -4.4267 2.00000 168 -4.3895 2.00000 169 -3.9621 2.00000 170 -3.9503 2.00000 171 -3.8778 2.00000 172 -3.7658 2.00000 173 -3.7562 2.00000 174 -3.7422 2.00000 175 -3.6571 2.00000 176 -3.6330 2.00000 177 -3.5462 2.00000 178 -3.5042 2.00000 179 -3.4962 2.00000 180 -3.4869 2.00000 181 -3.4847 2.00000 182 -3.3910 2.00000 183 -3.3801 2.00000 184 -3.3748 2.00000 185 -3.3527 2.00000 186 -3.3224 2.00000 187 -3.3213 2.00000 188 -3.2881 2.00000 189 -3.2660 2.00000 190 -3.2418 2.00000 191 -3.2292 2.00000 192 -3.2073 2.00000 193 -3.1917 2.00000 194 -3.1007 2.00000 195 -3.1000 2.00000 196 -3.0868 2.00000 197 -3.0350 2.00000 198 -3.0201 2.00000 199 -2.9569 2.00000 200 -2.9522 2.00000 201 -2.8987 2.00000 202 -2.8898 2.00000 203 -2.8265 2.00000 204 -2.8089 2.00000 205 -2.7878 2.00000 206 -2.7609 2.00000 207 -2.7197 2.00000 208 -2.7093 2.00000 209 -2.5673 2.00000 210 -2.5383 2.00000 211 -2.4678 2.00000 212 -2.4414 2.00000 213 -2.4136 2.00000 214 -2.4043 2.00000 215 -2.3784 2.00000 216 -2.3506 2.00000 217 -2.3346 2.00000 218 -2.2223 2.00000 219 -2.2065 2.00000 220 -2.1452 2.00000 221 -2.1190 2.00000 222 -2.1149 2.00000 223 -2.0724 2.00000 224 -1.9823 2.00000 225 -1.9794 2.00000 226 -1.9741 2.00000 227 -1.9664 2.00000 228 -1.9442 2.00000 229 -1.7084 2.00000 230 -1.6869 2.00000 231 -1.6795 2.00000 232 -1.6788 2.00000 233 -1.6724 2.00000 234 -1.6520 2.00000 235 -1.6123 2.00000 236 -1.5792 2.00000 237 -1.5100 2.00000 238 -1.4558 2.00000 239 -1.4526 2.00000 240 -1.3769 2.00000 241 -1.3585 2.00000 242 -1.3370 2.00000 243 -1.3228 2.00000 244 -1.3098 2.00000 245 -1.2950 2.00000 246 -1.2728 2.00000 247 -1.2673 2.00000 248 -1.2249 2.00000 249 -1.2003 2.00000 250 -1.1800 2.00000 251 -1.1678 2.00000 252 -1.1570 2.00000 253 -1.1474 2.00000 254 -1.1345 2.00000 255 -1.1270 2.00000 256 -1.0848 2.00000 257 -1.0771 2.00000 258 -1.0525 2.00000 259 -1.0424 2.00000 260 -1.0376 2.00000 261 -1.0127 2.00000 262 -1.0056 2.00000 263 -0.9978 2.00000 264 -0.9963 2.00000 265 -0.9912 2.00000 266 -0.9759 2.00000 267 -0.9750 2.00000 268 -0.9528 2.00000 269 -0.9154 2.00000 270 -0.9029 2.00000 271 -0.8772 2.00000 272 -0.8729 2.00000 273 -0.8372 2.00000 274 -0.8357 2.00000 275 -0.7947 2.00000 276 -0.7465 2.00000 277 -0.7314 2.00000 278 -0.6802 2.00000 279 -0.5362 2.00000 280 -0.5274 2.00000 281 5.1514 0.00000 282 5.4562 0.00000 283 5.5173 0.00000 284 5.6003 0.00000 285 6.1236 0.00000 286 6.1830 0.00000 287 6.3605 0.00000 288 6.5018 0.00000 289 6.5175 0.00000 290 6.6461 0.00000 291 6.8305 0.00000 292 6.8479 0.00000 293 6.9543 0.00000 294 7.0865 0.00000 295 7.1007 0.00000 296 7.1228 0.00000 297 7.1627 0.00000 298 7.2484 0.00000 299 7.2711 0.00000 300 7.2877 0.00000 301 7.3836 0.00000 302 7.4112 0.00000 303 7.4223 0.00000 304 7.5624 0.00000 305 7.5677 0.00000 306 7.5915 0.00000 307 7.6475 0.00000 308 7.6633 0.00000 309 7.6758 0.00000 310 7.7163 0.00000 311 7.7807 0.00000 312 7.8209 0.00000 313 7.8230 0.00000 314 7.8597 0.00000 315 7.9001 0.00000 316 7.9355 0.00000 317 7.9562 0.00000 318 7.9682 0.00000 319 8.0288 0.00000 320 8.0530 0.00000 321 8.0940 0.00000 322 8.1551 0.00000 323 8.1891 0.00000 324 8.1957 0.00000 325 8.2298 0.00000 326 8.2488 0.00000 327 8.2822 0.00000 328 8.2911 0.00000 329 8.3432 0.00000 330 8.3688 0.00000 331 8.3945 0.00000 332 8.4029 0.00000 333 8.4102 0.00000 334 8.4952 0.00000 335 8.5240 0.00000 336 8.5644 0.00000 337 8.5872 0.00000 338 8.5996 0.00000 339 8.6198 0.00000 340 8.6775 0.00000 341 8.6955 0.00000 342 8.7410 0.00000 343 8.7851 0.00000 344 8.8193 0.00000 345 8.8358 0.00000 346 8.8630 0.00000 347 8.8983 0.00000 348 8.9079 0.00000 349 8.9259 0.00000 350 8.9580 0.00000 351 8.9870 0.00000 352 9.0144 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2596 2.00000 2 -28.2596 2.00000 3 -27.9037 2.00000 4 -27.9036 2.00000 5 -27.8217 2.00000 6 -27.8217 2.00000 7 -27.8156 2.00000 8 -27.8155 2.00000 9 -23.5749 2.00000 10 -23.5692 2.00000 11 -23.5132 2.00000 12 -23.5072 2.00000 13 -23.2815 2.00000 14 -23.2742 2.00000 15 -23.2198 2.00000 16 -23.2171 2.00000 17 -20.1255 2.00000 18 -20.0939 2.00000 19 -20.0710 2.00000 20 -20.0209 2.00000 21 -19.9582 2.00000 22 -19.9491 2.00000 23 -19.9334 2.00000 24 -19.9267 2.00000 25 -19.8683 2.00000 26 -19.8682 2.00000 27 -19.8383 2.00000 28 -19.8371 2.00000 29 -19.7426 2.00000 30 -19.7397 2.00000 31 -19.7232 2.00000 32 -19.7100 2.00000 33 -19.6965 2.00000 34 -19.6905 2.00000 35 -19.6871 2.00000 36 -19.6587 2.00000 37 -19.4375 2.00000 38 -19.4210 2.00000 39 -19.3968 2.00000 40 -19.3923 2.00000 41 -19.3525 2.00000 42 -19.3338 2.00000 43 -19.3229 2.00000 44 -19.3190 2.00000 45 -19.2991 2.00000 46 -19.2917 2.00000 47 -19.2602 2.00000 48 -19.2228 2.00000 49 -19.2082 2.00000 50 -19.1867 2.00000 51 -19.1256 2.00000 52 -19.1119 2.00000 53 -19.1065 2.00000 54 -19.0915 2.00000 55 -19.0450 2.00000 56 -19.0408 2.00000 57 -19.0390 2.00000 58 -19.0222 2.00000 59 -18.9937 2.00000 60 -18.9693 2.00000 61 -18.9362 2.00000 62 -18.9098 2.00000 63 -13.5561 2.00000 64 -13.5552 2.00000 65 -13.0081 2.00000 66 -13.0036 2.00000 67 -12.9376 2.00000 68 -12.9356 2.00000 69 -12.8739 2.00000 70 -12.8691 2.00000 71 -11.7610 2.00000 72 -11.7586 2.00000 73 -11.7583 2.00000 74 -11.7582 2.00000 75 -11.7362 2.00000 76 -11.7359 2.00000 77 -11.4385 2.00000 78 -11.4338 2.00000 79 -11.4086 2.00000 80 -11.4085 2.00000 81 -11.4040 2.00000 82 -11.4010 2.00000 83 -11.3899 2.00000 84 -11.3879 2.00000 85 -11.3625 2.00000 86 -11.3615 2.00000 87 -11.3353 2.00000 88 -11.3303 2.00000 89 -11.3079 2.00000 90 -11.3068 2.00000 91 -11.3053 2.00000 92 -11.3033 2.00000 93 -11.2938 2.00000 94 -11.2911 2.00000 95 -9.5762 2.00000 96 -9.3923 2.00000 97 -9.3679 2.00000 98 -9.2949 2.00000 99 -9.2068 2.00000 100 -9.1238 2.00000 101 -9.1028 2.00000 102 -8.9256 2.00000 103 -8.1275 2.00000 104 -8.1033 2.00000 105 -8.0408 2.00000 106 -7.9136 2.00000 107 -7.8797 2.00000 108 -7.8479 2.00000 109 -7.8046 2.00000 110 -7.7959 2.00000 111 -7.7554 2.00000 112 -7.6978 2.00000 113 -7.6900 2.00000 114 -7.6503 2.00000 115 -7.6206 2.00000 116 -7.5807 2.00000 117 -7.5766 2.00000 118 -7.5225 2.00000 119 -7.4868 2.00000 120 -7.4740 2.00000 121 -7.4536 2.00000 122 -7.3810 2.00000 123 -7.3397 2.00000 124 -7.2721 2.00000 125 -7.2331 2.00000 126 -7.1292 2.00000 127 -7.0551 2.00000 128 -7.0199 2.00000 129 -6.9102 2.00000 130 -6.9018 2.00000 131 -6.8368 2.00000 132 -6.7767 2.00000 133 -6.7694 2.00000 134 -6.7628 2.00000 135 -6.6948 2.00000 136 -6.6666 2.00000 137 -6.5219 2.00000 138 -6.5016 2.00000 139 -6.4939 2.00000 140 -6.4917 2.00000 141 -6.4405 2.00000 142 -6.3463 2.00000 143 -6.3321 2.00000 144 -6.3019 2.00000 145 -6.1316 2.00000 146 -6.0889 2.00000 147 -5.9082 2.00000 148 -5.9077 2.00000 149 -5.5360 2.00000 150 -5.4268 2.00000 151 -5.3896 2.00000 152 -5.3455 2.00000 153 -5.1479 2.00000 154 -5.1120 2.00000 155 -5.0701 2.00000 156 -5.0171 2.00000 157 -4.9813 2.00000 158 -4.8378 2.00000 159 -4.7260 2.00000 160 -4.7062 2.00000 161 -4.7039 2.00000 162 -4.6923 2.00000 163 -4.6411 2.00000 164 -4.5756 2.00000 165 -4.4829 2.00000 166 -4.4672 2.00000 167 -4.4244 2.00000 168 -4.3943 2.00000 169 -3.9623 2.00000 170 -3.9427 2.00000 171 -3.8934 2.00000 172 -3.7765 2.00000 173 -3.7595 2.00000 174 -3.7147 2.00000 175 -3.6444 2.00000 176 -3.6193 2.00000 177 -3.5311 2.00000 178 -3.5265 2.00000 179 -3.5120 2.00000 180 -3.4945 2.00000 181 -3.4630 2.00000 182 -3.4239 2.00000 183 -3.3902 2.00000 184 -3.3583 2.00000 185 -3.3189 2.00000 186 -3.3182 2.00000 187 -3.3149 2.00000 188 -3.2829 2.00000 189 -3.2682 2.00000 190 -3.2418 2.00000 191 -3.2406 2.00000 192 -3.2033 2.00000 193 -3.1925 2.00000 194 -3.1239 2.00000 195 -3.1128 2.00000 196 -3.1000 2.00000 197 -3.0324 2.00000 198 -2.9966 2.00000 199 -2.9705 2.00000 200 -2.9384 2.00000 201 -2.8867 2.00000 202 -2.8831 2.00000 203 -2.8378 2.00000 204 -2.8130 2.00000 205 -2.7896 2.00000 206 -2.7410 2.00000 207 -2.7164 2.00000 208 -2.7033 2.00000 209 -2.6028 2.00000 210 -2.5216 2.00000 211 -2.4618 2.00000 212 -2.4483 2.00000 213 -2.4191 2.00000 214 -2.3866 2.00000 215 -2.3789 2.00000 216 -2.3570 2.00000 217 -2.3366 2.00000 218 -2.2154 2.00000 219 -2.1926 2.00000 220 -2.1584 2.00000 221 -2.1273 2.00000 222 -2.1253 2.00000 223 -2.0747 2.00000 224 -2.0050 2.00000 225 -1.9730 2.00000 226 -1.9646 2.00000 227 -1.9607 2.00000 228 -1.9583 2.00000 229 -1.7049 2.00000 230 -1.6928 2.00000 231 -1.6766 2.00000 232 -1.6734 2.00000 233 -1.6613 2.00000 234 -1.6540 2.00000 235 -1.6041 2.00000 236 -1.5792 2.00000 237 -1.4981 2.00000 238 -1.4576 2.00000 239 -1.4532 2.00000 240 -1.4084 2.00000 241 -1.3550 2.00000 242 -1.3435 2.00000 243 -1.3319 2.00000 244 -1.3314 2.00000 245 -1.3081 2.00000 246 -1.2907 2.00000 247 -1.2323 2.00000 248 -1.2306 2.00000 249 -1.1832 2.00000 250 -1.1770 2.00000 251 -1.1696 2.00000 252 -1.1543 2.00000 253 -1.1265 2.00000 254 -1.1022 2.00000 255 -1.0962 2.00000 256 -1.0823 2.00000 257 -1.0768 2.00000 258 -1.0746 2.00000 259 -1.0700 2.00000 260 -1.0493 2.00000 261 -1.0204 2.00000 262 -1.0186 2.00000 263 -1.0028 2.00000 264 -0.9951 2.00000 265 -0.9892 2.00000 266 -0.9713 2.00000 267 -0.9537 2.00000 268 -0.9301 2.00000 269 -0.9166 2.00000 270 -0.9044 2.00000 271 -0.8873 2.00000 272 -0.8751 2.00000 273 -0.8380 2.00000 274 -0.8339 2.00000 275 -0.8091 2.00000 276 -0.7556 2.00000 277 -0.7254 2.00000 278 -0.6860 2.00000 279 -0.5268 2.00000 280 -0.5267 2.00000 281 5.2406 0.00000 282 5.4680 0.00000 283 5.6776 0.00000 284 5.7137 0.00000 285 5.7901 0.00000 286 5.9301 0.00000 287 6.1080 0.00000 288 6.4295 0.00000 289 6.7372 0.00000 290 6.7568 0.00000 291 6.8924 0.00000 292 7.0012 0.00000 293 7.0181 0.00000 294 7.0822 0.00000 295 7.1022 0.00000 296 7.1490 0.00000 297 7.1781 0.00000 298 7.2129 0.00000 299 7.2535 0.00000 300 7.3429 0.00000 301 7.3948 0.00000 302 7.4755 0.00000 303 7.5240 0.00000 304 7.5320 0.00000 305 7.5524 0.00000 306 7.6181 0.00000 307 7.6493 0.00000 308 7.6679 0.00000 309 7.6688 0.00000 310 7.7740 0.00000 311 7.7785 0.00000 312 7.7951 0.00000 313 7.7985 0.00000 314 7.8733 0.00000 315 7.8867 0.00000 316 7.9182 0.00000 317 7.9562 0.00000 318 7.9841 0.00000 319 8.0054 0.00000 320 8.0321 0.00000 321 8.0625 0.00000 322 8.0923 0.00000 323 8.1198 0.00000 324 8.1772 0.00000 325 8.1868 0.00000 326 8.2101 0.00000 327 8.2314 0.00000 328 8.2993 0.00000 329 8.3465 0.00000 330 8.3880 0.00000 331 8.3893 0.00000 332 8.4326 0.00000 333 8.4655 0.00000 334 8.5181 0.00000 335 8.5257 0.00000 336 8.5498 0.00000 337 8.5940 0.00000 338 8.6037 0.00000 339 8.6234 0.00000 340 8.6270 0.00000 341 8.6817 0.00000 342 8.6960 0.00000 343 8.7122 0.00000 344 8.8084 0.00000 345 8.8130 0.00000 346 8.9002 0.00000 347 8.9241 0.00000 348 8.9400 0.00000 349 8.9832 0.00000 350 8.9920 0.00000 351 9.0173 0.00000 352 9.0258 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.088 -0.000 -0.001 -0.001 -0.000 -0.000 -0.001 0.088 -2.119 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.799 -0.000 -0.000 -16.551 -0.000 -0.000 -0.001 -0.001 -0.000 -16.801 0.000 -0.000 -16.553 0.000 -0.001 -0.001 -0.000 0.000 -16.799 -0.000 0.000 -16.551 -0.000 -0.000 -16.551 -0.000 -0.000 -16.299 -0.000 -0.000 -0.000 -0.001 -0.000 -16.553 0.000 -0.000 -16.301 0.000 -0.001 -0.001 -0.000 0.000 -16.551 -0.000 0.000 -16.299 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.012 -0.021 0.000 0.012 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.066 0.003 0.000 -0.058 0.007 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.179 0.000 0.000 -1.180 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.012 0.066 0.000 3.041 -0.047 0.000 -1.069 0.046 0.000 0.000 0.028 -0.013 -0.004 -0.021 0.003 0.000 -0.047 3.232 0.000 0.046 -1.237 0.000 0.000 -0.015 -0.010 -0.011 0.000 0.000 -1.180 0.000 0.000 1.193 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.012 -0.058 0.000 -1.069 0.046 0.000 1.108 -0.046 0.000 0.000 -0.023 0.014 0.004 0.021 0.007 0.000 0.046 -1.237 0.000 -0.046 1.254 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.015 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.004 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2906452 Edisp (eV): -12.29269 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.30157 1126.30157 1126.30157 Ewald -5131.43152 -8218.18913 -7124.90766 0.00001 -0.00013 384.89741 Hartree 6068.72095 3987.32031 4421.90449 0.00000 -0.00000 271.15893 E(xc) -2508.45118 -2513.25006 -2509.45765 0.00003 0.00000 1.11142 Local -9190.03661 -4245.41208 -5551.39458 0.00025 0.00003 -639.50731 n-local -683.50186 -693.07975 -683.02411 0.00283 -0.00311 -2.42934 augment 156.74574 170.76750 155.50038 -0.00024 0.00008 -0.36058 Kinetic 10175.55481 10400.63802 10178.35066 0.06528 -0.00068 -15.14131 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99592 -14.99508 -13.66484 0.00000 -0.00000 0.44575 ------------------------------------------------------------------------------------- Total -0.09402 0.10129 -0.39173 0.00000 0.00000 0.17497 in kB -0.09826 0.10586 -0.40938 0.00000 0.00000 0.18286 external pressure = -0.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1533.10 direct lattice vectors reciprocal lattice vectors 19.922653987 0.000000000 -0.231384821 0.050250782 -0.062270856 0.004879103 9.961326994 8.029438342 -0.115692410 0.000000000 0.124541712 0.000000000 -0.931590966 0.000000000 9.594627471 0.001211852 0.000000000 0.104342660 length of vectors 19.923997612 12.795049836 9.639747821 0.080166117 0.124541712 0.104349697 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.546E-06 0.551E+02 0.125E+03 -.103E-04 -.554E+02 0.460E+00 0.000E+00 0.346E+00 -.139E-02 0.197E-07 -.877E-03 0.125E+03 -.546E-06 -.551E+02 -.125E+03 0.103E-04 0.554E+02 -.460E+00 0.000E+00 -.346E+00 0.139E-02 -.197E-07 0.877E-03 -.141E+03 -.319E-05 0.618E+02 0.140E+03 0.195E-04 -.621E+02 0.584E+00 -.847E-21 0.238E+00 0.214E-02 -.364E-07 0.239E-02 0.141E+03 0.319E-05 -.618E+02 -.140E+03 -.195E-04 0.621E+02 -.584E+00 0.847E-21 -.238E+00 -.214E-02 0.364E-07 -.239E-02 -.346E+02 -.742E+02 -.641E+02 0.340E+02 0.736E+02 0.646E+02 0.542E+00 0.533E+00 -.384E+00 -.100E-02 0.132E-02 0.686E-03 0.346E+02 -.742E+02 0.641E+02 -.340E+02 0.736E+02 -.646E+02 -.542E+00 0.533E+00 0.384E+00 0.100E-02 0.132E-02 -.686E-03 0.346E+02 0.742E+02 0.641E+02 -.340E+02 -.736E+02 -.646E+02 -.542E+00 -.533E+00 0.384E+00 0.100E-02 -.132E-02 -.686E-03 -.346E+02 0.742E+02 -.641E+02 0.340E+02 -.736E+02 0.646E+02 0.542E+00 -.533E+00 -.384E+00 -.100E-02 -.132E-02 0.686E-03 -.794E-12 0.382E-13 -.223E-11 0.512E-13 0.353E-12 0.297E-12 0.162E-26 0.000E+00 0.000E+00 -.118E-12 0.208E-12 0.303E-13 -.106E-13 0.161E-13 0.132E-13 -.216E-12 -.277E-12 0.332E-13 -.646E-26 0.000E+00 0.000E+00 -.804E-12 0.381E-12 -.114E-11 -.379E-13 0.904E-15 -.222E-13 0.244E-11 -.420E-11 0.476E-11 0.103E-24 0.000E+00 0.000E+00 0.153E-13 -.223E-12 -.178E-11 0.101E-11 0.320E-11 0.227E-11 -.538E-13 -.604E-13 0.900E-13 0.000E+00 0.000E+00 0.000E+00 0.428E-12 0.158E-13 -.262E-12 -.110E+01 0.320E+00 0.125E+01 0.109E+01 -.154E+00 -.159E+01 -.181E-01 -.146E+00 0.341E+00 0.941E-04 0.405E-03 0.342E-03 0.110E+01 0.320E+00 -.125E+01 -.109E+01 -.154E+00 0.159E+01 0.181E-01 -.146E+00 -.341E+00 -.941E-04 0.405E-03 -.342E-03 0.110E+01 -.320E+00 -.125E+01 -.109E+01 0.154E+00 0.159E+01 0.181E-01 0.146E+00 -.341E+00 -.941E-04 -.405E-03 -.342E-03 -.110E+01 -.320E+00 0.125E+01 0.109E+01 0.154E+00 -.159E+01 -.181E-01 0.146E+00 0.341E+00 0.941E-04 -.405E-03 0.342E-03 -.533E+02 0.507E+01 -.660E+01 0.524E+02 -.699E+01 0.711E+01 0.941E+00 0.194E+01 -.517E+00 -.719E-03 0.295E-04 -.248E-04 0.533E+02 0.507E+01 0.660E+01 -.524E+02 -.699E+01 -.711E+01 -.941E+00 0.194E+01 0.517E+00 0.719E-03 0.295E-04 0.248E-04 0.533E+02 -.507E+01 0.660E+01 -.524E+02 0.699E+01 -.711E+01 -.941E+00 -.194E+01 0.517E+00 0.719E-03 -.295E-04 0.248E-04 -.533E+02 -.507E+01 -.660E+01 0.524E+02 0.699E+01 0.711E+01 0.941E+00 -.194E+01 -.517E+00 -.719E-03 -.295E-04 -.248E-04 0.524E+02 -.548E+01 0.127E+02 -.550E+02 0.703E+01 -.126E+02 0.254E+01 -.154E+01 -.944E-01 -.128E-02 0.907E-04 -.940E-03 -.524E+02 -.548E+01 -.127E+02 0.550E+02 0.703E+01 0.126E+02 -.254E+01 -.154E+01 0.944E-01 0.128E-02 0.907E-04 0.940E-03 -.524E+02 0.548E+01 -.127E+02 0.550E+02 -.703E+01 0.126E+02 -.254E+01 0.154E+01 0.944E-01 0.128E-02 -.907E-04 0.940E-03 0.524E+02 0.548E+01 0.127E+02 -.550E+02 -.703E+01 -.126E+02 0.254E+01 0.154E+01 -.944E-01 -.128E-02 -.907E-04 -.940E-03 0.113E+02 -.520E-06 -.557E+02 -.116E+02 0.105E-04 0.559E+02 0.356E+00 -.271E-19 -.224E+00 -.364E-03 -.141E-07 0.324E-02 -.113E+02 0.520E-06 0.557E+02 0.116E+02 -.105E-04 -.559E+02 -.356E+00 0.271E-19 0.224E+00 0.364E-03 0.141E-07 -.324E-02 0.378E+02 -.182E-06 0.743E+02 -.383E+02 0.766E-05 -.747E+02 0.586E+00 0.542E-19 0.441E+00 0.212E-02 0.334E-08 0.485E-02 -.378E+02 0.182E-06 -.743E+02 0.383E+02 -.766E-05 0.747E+02 -.586E+00 -.542E-19 -.441E+00 -.212E-02 -.335E-08 -.485E-02 0.215E+02 -.824E+02 0.307E+02 -.217E+02 0.826E+02 -.312E+02 0.242E+00 -.157E+00 0.405E+00 -.146E-02 0.115E-02 -.123E-02 -.215E+02 -.824E+02 -.307E+02 0.217E+02 0.826E+02 0.312E+02 -.242E+00 -.157E+00 -.405E+00 0.146E-02 0.115E-02 0.123E-02 -.215E+02 0.824E+02 -.307E+02 0.217E+02 -.826E+02 0.312E+02 -.242E+00 0.157E+00 -.405E+00 0.146E-02 -.115E-02 0.123E-02 0.215E+02 0.824E+02 0.307E+02 -.217E+02 -.826E+02 -.312E+02 0.242E+00 0.157E+00 0.405E+00 -.146E-02 -.115E-02 -.123E-02 0.236E+02 -.229E+03 0.100E+03 -.335E+02 0.264E+03 -.120E+03 0.998E+01 -.353E+02 0.204E+02 0.705E-03 -.363E-03 0.483E-03 -.236E+02 -.229E+03 -.100E+03 0.335E+02 0.264E+03 0.120E+03 -.998E+01 -.353E+02 -.204E+02 -.705E-03 -.363E-03 -.483E-03 -.236E+02 0.229E+03 -.100E+03 0.335E+02 -.264E+03 0.120E+03 -.998E+01 0.353E+02 -.204E+02 -.705E-03 0.363E-03 -.483E-03 0.236E+02 0.229E+03 0.100E+03 -.335E+02 -.264E+03 -.120E+03 0.998E+01 0.353E+02 0.204E+02 0.705E-03 0.363E-03 0.483E-03 0.109E+02 0.236E+03 0.113E+03 -.196E+02 -.272E+03 -.135E+03 0.868E+01 0.359E+02 0.223E+02 -.156E-02 -.291E-03 -.109E-03 -.109E+02 0.236E+03 -.113E+03 0.196E+02 -.272E+03 0.135E+03 -.868E+01 0.359E+02 -.223E+02 0.156E-02 -.291E-03 0.109E-03 -.109E+02 -.236E+03 -.113E+03 0.196E+02 0.272E+03 0.135E+03 -.868E+01 -.359E+02 -.223E+02 0.156E-02 0.291E-03 0.109E-03 0.109E+02 -.236E+03 0.113E+03 -.196E+02 0.272E+03 -.135E+03 0.868E+01 -.359E+02 0.223E+02 -.156E-02 0.291E-03 -.109E-03 0.361E+02 0.151E+02 -.234E+03 -.503E+02 -.172E+02 0.275E+03 0.143E+02 0.214E+01 -.410E+02 -.171E-02 0.369E-03 0.352E-02 -.361E+02 0.151E+02 0.234E+03 0.503E+02 -.172E+02 -.275E+03 -.143E+02 0.214E+01 0.410E+02 0.171E-02 0.369E-03 -.352E-02 -.361E+02 -.151E+02 0.234E+03 0.503E+02 0.172E+02 -.275E+03 -.143E+02 -.214E+01 0.410E+02 0.171E-02 -.369E-03 -.352E-02 0.361E+02 -.151E+02 -.234E+03 -.503E+02 0.172E+02 0.275E+03 0.143E+02 -.214E+01 -.410E+02 -.171E-02 -.369E-03 0.352E-02 -.118E+02 -.204E+03 0.983E+02 0.349E+01 0.238E+03 -.115E+03 0.837E+01 -.340E+02 0.162E+02 -.149E-03 0.505E-03 -.783E-03 0.118E+02 -.204E+03 -.983E+02 -.349E+01 0.238E+03 0.115E+03 -.837E+01 -.340E+02 -.162E+02 0.149E-03 0.505E-03 0.783E-03 0.118E+02 0.204E+03 -.983E+02 -.349E+01 -.238E+03 0.115E+03 -.837E+01 0.340E+02 -.162E+02 0.149E-03 -.505E-03 0.783E-03 -.118E+02 0.204E+03 0.983E+02 0.349E+01 -.238E+03 -.115E+03 0.837E+01 0.340E+02 0.162E+02 -.149E-03 -.505E-03 -.783E-03 0.662E+01 0.195E+03 0.103E+03 -.169E+02 -.227E+03 -.119E+03 0.104E+02 0.321E+02 0.161E+02 0.190E-02 0.138E-02 0.727E-04 -.662E+01 0.195E+03 -.103E+03 0.169E+02 -.227E+03 0.119E+03 -.104E+02 0.321E+02 -.161E+02 -.190E-02 0.138E-02 -.727E-04 -.662E+01 -.195E+03 -.103E+03 0.169E+02 0.227E+03 0.119E+03 -.104E+02 -.321E+02 -.161E+02 -.190E-02 -.138E-02 -.727E-04 0.662E+01 -.195E+03 0.103E+03 -.169E+02 0.227E+03 -.119E+03 0.104E+02 -.321E+02 0.161E+02 0.190E-02 -.138E-02 0.727E-04 0.248E+02 -.145E+02 -.224E+03 -.374E+02 0.162E+02 0.263E+03 0.126E+02 -.164E+01 -.388E+02 -.219E-03 0.288E-03 0.164E-02 -.248E+02 -.145E+02 0.224E+03 0.374E+02 0.162E+02 -.263E+03 -.126E+02 -.164E+01 0.388E+02 0.219E-03 0.288E-03 -.164E-02 -.248E+02 0.145E+02 0.224E+03 0.374E+02 -.162E+02 -.263E+03 -.126E+02 0.164E+01 0.388E+02 0.219E-03 -.288E-03 -.164E-02 0.248E+02 0.145E+02 -.224E+03 -.374E+02 -.162E+02 0.263E+03 0.126E+02 0.164E+01 -.388E+02 -.219E-03 -.288E-03 0.164E-02 -.247E+03 -.471E+02 -.123E+02 0.287E+03 0.535E+02 0.163E+02 -.403E+02 -.641E+01 -.392E+01 0.111E-02 0.996E-03 -.460E-03 0.247E+03 -.471E+02 0.123E+02 -.287E+03 0.535E+02 -.163E+02 0.403E+02 -.641E+01 0.392E+01 -.111E-02 0.996E-03 0.460E-03 0.247E+03 0.471E+02 0.123E+02 -.287E+03 -.535E+02 -.163E+02 0.403E+02 0.641E+01 0.392E+01 -.111E-02 -.996E-03 0.460E-03 -.247E+03 0.471E+02 -.123E+02 0.287E+03 -.535E+02 0.163E+02 -.403E+02 0.641E+01 -.392E+01 0.111E-02 -.996E-03 -.460E-03 -.279E+03 0.168E+02 -.216E+01 0.326E+03 -.186E+02 0.318E+01 -.469E+02 0.177E+01 -.103E+01 0.885E-04 0.974E-04 -.490E-03 0.279E+03 0.168E+02 0.216E+01 -.326E+03 -.186E+02 -.318E+01 0.469E+02 0.177E+01 0.103E+01 -.885E-04 0.973E-04 0.490E-03 0.279E+03 -.168E+02 0.216E+01 -.326E+03 0.186E+02 -.318E+01 0.469E+02 -.177E+01 0.103E+01 -.885E-04 -.974E-04 0.490E-03 -.279E+03 -.168E+02 -.216E+01 0.326E+03 0.186E+02 0.318E+01 -.469E+02 -.177E+01 -.103E+01 0.885E-04 -.973E-04 -.490E-03 -.131E+02 0.152E-06 -.124E+03 -.738E+00 0.208E-05 0.918E+02 0.138E+02 0.271E-19 0.325E+02 -.662E-02 0.617E-07 0.429E-02 0.131E+02 -.152E-06 0.124E+03 0.738E+00 -.208E-05 -.918E+02 -.138E+02 -.271E-19 -.325E+02 0.662E-02 -.617E-07 -.429E-02 0.714E+00 0.330E-05 -.110E+03 -.518E+01 -.390E-06 0.775E+02 0.448E+01 0.136E-19 0.329E+02 0.485E-03 0.184E-08 0.605E-03 -.714E+00 -.330E-05 0.110E+03 0.518E+01 0.390E-06 -.775E+02 -.448E+01 -.136E-19 -.329E+02 -.485E-03 -.184E-08 -.605E-03 0.268E+02 0.534E+02 -.104E+01 -.318E+02 -.214E+02 -.905E+01 0.503E+01 -.320E+02 0.101E+02 0.131E-02 0.276E-02 0.158E-02 -.268E+02 0.534E+02 0.104E+01 0.318E+02 -.214E+02 0.905E+01 -.503E+01 -.320E+02 -.101E+02 -.131E-02 0.276E-02 -.158E-02 -.268E+02 -.534E+02 0.104E+01 0.318E+02 0.214E+02 0.905E+01 -.503E+01 0.320E+02 -.101E+02 -.131E-02 -.276E-02 -.158E-02 0.268E+02 -.534E+02 -.104E+01 -.318E+02 0.214E+02 -.905E+01 0.503E+01 0.320E+02 0.101E+02 0.131E-02 -.276E-02 0.158E-02 0.190E+02 -.107E+03 0.156E+03 -.537E+02 0.100E+03 -.175E+03 0.348E+02 0.673E+01 0.186E+02 -.367E-03 0.151E-02 0.733E-03 -.190E+02 -.107E+03 -.156E+03 0.537E+02 0.100E+03 0.175E+03 -.348E+02 0.673E+01 -.186E+02 0.367E-03 0.151E-02 -.733E-03 -.190E+02 0.107E+03 -.156E+03 0.537E+02 -.100E+03 0.175E+03 -.348E+02 -.673E+01 -.186E+02 0.367E-03 -.151E-02 -.733E-03 0.190E+02 0.107E+03 0.156E+03 -.537E+02 -.100E+03 -.175E+03 0.348E+02 -.673E+01 0.186E+02 -.367E-03 -.151E-02 0.733E-03 0.229E+02 0.103E+03 0.121E+03 -.596E+02 -.903E+02 -.124E+03 0.367E+02 -.123E+02 0.333E+01 0.413E-02 0.200E-02 -.504E-02 -.229E+02 0.103E+03 -.121E+03 0.596E+02 -.903E+02 0.124E+03 -.367E+02 -.123E+02 -.333E+01 -.413E-02 0.200E-02 0.504E-02 -.229E+02 -.103E+03 -.121E+03 0.596E+02 0.903E+02 0.124E+03 -.367E+02 0.123E+02 -.333E+01 -.413E-02 -.200E-02 0.504E-02 0.229E+02 -.103E+03 0.121E+03 -.596E+02 0.903E+02 -.124E+03 0.367E+02 0.123E+02 0.333E+01 0.413E-02 -.200E-02 -.504E-02 -.162E+02 0.347E+02 -.290E+02 0.376E+02 -.127E+02 0.422E+02 -.214E+02 -.221E+02 -.133E+02 -.805E-03 -.920E-04 0.913E-03 0.162E+02 0.347E+02 0.290E+02 -.376E+02 -.127E+02 -.422E+02 0.214E+02 -.221E+02 0.133E+02 0.805E-03 -.920E-04 -.913E-03 0.162E+02 -.347E+02 0.290E+02 -.376E+02 0.127E+02 -.422E+02 0.214E+02 0.221E+02 0.133E+02 0.805E-03 0.920E-04 -.913E-03 -.162E+02 -.347E+02 -.290E+02 0.376E+02 0.127E+02 0.422E+02 -.214E+02 0.221E+02 -.133E+02 -.805E-03 0.920E-04 0.913E-03 0.355E+02 -.222E-05 -.527E+02 -.641E+02 -.119E-05 0.299E+02 0.286E+02 0.136E-19 0.229E+02 0.169E-02 0.129E-07 -.499E-02 -.355E+02 0.222E-05 0.527E+02 0.641E+02 0.119E-05 -.299E+02 -.286E+02 -.136E-19 -.229E+02 -.169E-02 -.129E-07 0.499E-02 -.735E+02 -.144E-05 -.374E+02 0.814E+02 0.537E-07 0.389E+02 -.788E+01 -.424E-21 -.145E+01 0.202E-03 -.682E-08 0.323E-03 0.735E+02 0.144E-05 0.374E+02 -.814E+02 -.537E-07 -.389E+02 0.788E+01 0.424E-21 0.145E+01 -.202E-03 0.682E-08 -.323E-03 0.314E+02 0.384E-07 -.944E+02 -.354E+02 0.455E-06 0.102E+03 0.405E+01 0.106E-21 -.747E+01 0.687E-04 -.456E-08 -.126E-04 -.314E+02 -.384E-07 0.944E+02 0.354E+02 -.455E-06 -.102E+03 -.405E+01 -.106E-21 0.747E+01 -.687E-04 0.456E-08 0.126E-04 -.538E+02 0.697E-06 -.390E+02 0.606E+02 0.378E-07 0.419E+02 -.682E+01 0.000E+00 -.280E+01 0.732E-04 0.467E-08 0.137E-03 0.538E+02 -.697E-06 0.390E+02 -.606E+02 -.378E-07 -.419E+02 0.682E+01 0.000E+00 0.280E+01 -.732E-04 -.467E-08 -.137E-03 0.480E+02 -.114E-06 -.901E+02 -.531E+02 0.151E-06 0.968E+02 0.517E+01 0.000E+00 -.668E+01 -.675E-04 0.220E-08 0.167E-03 -.480E+02 0.114E-06 0.901E+02 0.531E+02 -.151E-06 -.968E+02 -.517E+01 0.000E+00 0.668E+01 0.675E-04 -.220E-08 -.167E-03 -.361E+02 0.275E+02 -.490E+02 0.404E+02 -.295E+02 0.542E+02 -.439E+01 0.192E+01 -.519E+01 -.997E-04 0.130E-03 -.217E-03 0.361E+02 0.275E+02 0.490E+02 -.404E+02 -.295E+02 -.542E+02 0.439E+01 0.192E+01 0.519E+01 0.997E-04 0.130E-03 0.217E-03 0.361E+02 -.275E+02 0.490E+02 -.404E+02 0.295E+02 -.542E+02 0.439E+01 -.192E+01 0.519E+01 0.997E-04 -.130E-03 0.217E-03 -.361E+02 -.275E+02 -.490E+02 0.404E+02 0.295E+02 0.542E+02 -.439E+01 -.192E+01 -.519E+01 -.997E-04 -.130E-03 -.217E-03 0.416E+02 0.654E+02 0.193E+02 -.458E+02 -.715E+02 -.211E+02 0.417E+01 0.613E+01 0.184E+01 -.816E-05 0.685E-04 0.477E-05 -.416E+02 0.654E+02 -.193E+02 0.458E+02 -.715E+02 0.211E+02 -.417E+01 0.613E+01 -.184E+01 0.816E-05 0.685E-04 -.478E-05 -.416E+02 -.654E+02 -.193E+02 0.458E+02 0.715E+02 0.211E+02 -.417E+01 -.613E+01 -.184E+01 0.816E-05 -.685E-04 -.477E-05 0.416E+02 -.654E+02 0.193E+02 -.458E+02 0.715E+02 -.211E+02 0.417E+01 -.613E+01 0.184E+01 -.816E-05 -.685E-04 0.478E-05 -.628E+02 -.189E+02 0.464E+02 0.698E+02 0.186E+02 -.499E+02 -.698E+01 0.306E+00 0.353E+01 -.228E-03 0.287E-03 0.106E-03 0.628E+02 -.189E+02 -.464E+02 -.698E+02 0.186E+02 0.499E+02 0.698E+01 0.306E+00 -.353E+01 0.228E-03 0.287E-03 -.106E-03 0.628E+02 0.189E+02 -.464E+02 -.698E+02 -.186E+02 0.499E+02 0.698E+01 -.306E+00 -.353E+01 0.228E-03 -.287E-03 -.106E-03 -.628E+02 0.189E+02 0.464E+02 0.698E+02 -.186E+02 -.499E+02 -.698E+01 -.306E+00 0.353E+01 -.228E-03 -.287E-03 0.106E-03 -.181E+02 -.455E+02 -.243E+02 0.193E+02 0.490E+02 0.312E+02 -.118E+01 -.354E+01 -.692E+01 -.132E-03 0.111E-03 -.291E-03 0.181E+02 -.455E+02 0.243E+02 -.193E+02 0.490E+02 -.312E+02 0.118E+01 -.354E+01 0.692E+01 0.132E-03 0.111E-03 0.291E-03 0.181E+02 0.455E+02 0.243E+02 -.193E+02 -.490E+02 -.312E+02 0.118E+01 0.354E+01 0.692E+01 0.132E-03 -.111E-03 0.291E-03 -.181E+02 0.455E+02 -.243E+02 0.193E+02 -.490E+02 0.312E+02 -.118E+01 0.354E+01 -.692E+01 -.132E-03 -.111E-03 -.291E-03 -.526E+02 0.273E+02 0.663E+02 0.582E+02 -.278E+02 -.726E+02 -.561E+01 0.465E+00 0.625E+01 -.416E-04 -.356E-04 -.141E-03 0.526E+02 0.273E+02 -.663E+02 -.582E+02 -.278E+02 0.726E+02 0.561E+01 0.465E+00 -.625E+01 0.416E-04 -.356E-04 0.141E-03 0.526E+02 -.273E+02 -.663E+02 -.582E+02 0.278E+02 0.726E+02 0.561E+01 -.465E+00 -.625E+01 0.416E-04 0.356E-04 0.141E-03 -.526E+02 -.273E+02 0.663E+02 0.582E+02 0.278E+02 -.726E+02 -.561E+01 -.465E+00 0.625E+01 -.416E-04 0.356E-04 -.141E-03 -.311E+02 0.495E+02 -.228E+02 0.338E+02 -.534E+02 0.292E+02 -.270E+01 0.392E+01 -.636E+01 0.186E-03 -.290E-03 -.113E-03 0.311E+02 0.495E+02 0.228E+02 -.338E+02 -.534E+02 -.292E+02 0.270E+01 0.392E+01 0.636E+01 -.186E-03 -.290E-03 0.113E-03 0.311E+02 -.495E+02 0.228E+02 -.338E+02 0.534E+02 -.292E+02 0.270E+01 -.392E+01 0.636E+01 -.186E-03 0.290E-03 0.113E-03 -.311E+02 -.495E+02 -.228E+02 0.338E+02 0.534E+02 0.292E+02 -.270E+01 -.392E+01 -.636E+01 0.186E-03 0.290E-03 -.113E-03 -.299E+01 0.801E+02 -.254E+01 0.373E+01 -.877E+02 0.190E+01 -.775E+00 0.766E+01 0.645E+00 0.485E-04 -.226E-03 0.288E-04 0.299E+01 0.801E+02 0.254E+01 -.373E+01 -.877E+02 -.190E+01 0.775E+00 0.766E+01 -.645E+00 -.485E-04 -.226E-03 -.288E-04 0.299E+01 -.801E+02 0.254E+01 -.373E+01 0.877E+02 -.190E+01 0.775E+00 -.766E+01 -.645E+00 -.485E-04 0.226E-03 -.288E-04 -.299E+01 -.801E+02 -.254E+01 0.373E+01 0.877E+02 0.190E+01 -.775E+00 -.766E+01 0.645E+00 0.485E-04 0.226E-03 0.288E-04 0.469E+02 -.105E+02 0.215E+02 -.537E+02 0.122E+02 -.254E+02 0.679E+01 -.179E+01 0.384E+01 -.783E-04 0.787E-04 0.539E-04 -.469E+02 -.105E+02 -.215E+02 0.537E+02 0.122E+02 0.254E+02 -.679E+01 -.179E+01 -.384E+01 0.783E-04 0.787E-04 -.539E-04 -.469E+02 0.105E+02 -.215E+02 0.537E+02 -.122E+02 0.254E+02 -.679E+01 0.179E+01 -.384E+01 0.783E-04 -.787E-04 -.539E-04 0.469E+02 0.105E+02 0.215E+02 -.537E+02 -.122E+02 -.254E+02 0.679E+01 0.179E+01 0.384E+01 -.783E-04 -.787E-04 0.539E-04 -.594E+02 -.694E-06 0.158E+02 0.665E+02 -.128E-05 -.183E+02 -.709E+01 0.000E+00 0.249E+01 -.501E-03 0.915E-08 -.654E-04 0.594E+02 0.694E-06 -.158E+02 -.665E+02 0.128E-05 0.183E+02 0.709E+01 0.000E+00 -.249E+01 0.501E-03 -.915E-08 0.654E-04 0.130E+02 -.307E-07 -.802E+02 -.134E+02 -.115E-06 0.884E+02 0.368E+00 0.424E-21 -.813E+01 -.138E-03 0.500E-08 -.157E-04 -.130E+02 0.307E-07 0.802E+02 0.134E+02 0.115E-06 -.884E+02 -.368E+00 -.424E-21 0.813E+01 0.138E-03 -.500E-08 0.157E-04 ----------------------------------------------------------------------------------------------- 0.101E-09 0.581E-10 -.171E-09 -.213E-12 -.160E-12 -.355E-12 0.239E-13 0.178E-14 0.888E-14 -.172E-10 -.103E-10 -.642E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44565 -0.00000 3.86983 -0.008899 -0.000000 -0.008013 5.54542 -0.00000 5.49342 0.008899 -0.000000 0.008013 2.93479 -0.00000 8.89932 -0.004313 -0.000000 0.000289 16.05627 -0.00000 0.46393 0.004313 -0.000000 -0.000289 23.03287 4.93535 7.79792 -0.009153 -0.001080 -0.004082 15.88085 4.93535 1.33393 0.009153 -0.001080 0.004082 5.91952 3.09408 1.44963 0.009153 0.001080 0.004082 13.07154 3.09408 7.91362 -0.009153 0.001080 -0.004082 9.49553 -0.00000 4.68162 -0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51487 4.01472 4.73947 -0.000000 -0.000000 0.000000 14.47620 4.01472 4.62378 -0.000000 -0.000000 0.000000 19.73088 4.01603 2.13640 -0.027155 -0.001079 0.002359 19.18284 4.01603 6.99546 0.027155 -0.001079 -0.002359 9.22151 4.01341 7.11115 0.027155 0.001079 -0.002359 9.76955 4.01341 2.25209 -0.027155 0.001079 0.002359 21.35480 5.27513 4.71696 0.005313 0.008777 0.008922 17.55892 5.27513 4.41490 -0.005313 0.008777 -0.008922 7.59759 2.75430 4.53059 -0.005313 -0.008777 -0.008922 11.39347 2.75430 4.83265 0.005313 -0.008777 0.008922 17.05961 2.75325 9.27273 0.028409 0.005274 0.018840 21.85410 2.75325 -0.14088 -0.028409 0.005274 -0.018840 11.89278 5.27619 -0.02518 -0.028409 -0.005274 -0.018840 7.09829 5.27619 9.38843 0.028409 -0.005274 0.018840 3.91200 -0.00000 2.56038 -0.009692 -0.000000 0.008760 15.07907 -0.00000 6.80286 0.009692 -0.000000 -0.008760 2.27284 -0.00000 5.80592 -0.016472 -0.000000 0.002870 16.71822 -0.00000 3.55733 0.016472 -0.000000 -0.002870 23.44817 6.23410 1.00588 0.007157 0.002494 0.004420 15.46554 6.23410 8.12598 -0.007157 0.002494 -0.004420 5.50422 1.79534 8.24168 -0.007157 -0.002494 -0.004420 13.48685 1.79534 1.12157 0.007157 -0.002494 0.004420 20.45971 3.86365 8.58013 0.007339 -0.002731 0.023778 18.45401 3.86365 0.55173 -0.007339 -0.002731 -0.023778 8.49268 4.16578 0.66742 -0.007339 0.002731 -0.023778 10.49838 4.16578 8.69582 0.007339 0.002731 0.023778 20.94839 4.16966 3.82151 -0.010434 -0.018210 -0.012302 17.96532 4.16966 5.31035 0.010434 -0.018210 0.012302 8.00400 3.85977 5.42604 0.010434 0.018210 0.012302 10.98707 3.85977 3.93720 -0.010434 0.018210 -0.012302 20.77396 5.08484 6.06104 0.014368 0.012574 -0.021368 18.13976 5.08484 3.07082 -0.014368 0.012574 0.021368 8.17843 2.94460 3.18651 -0.014368 -0.012574 0.021368 10.81263 2.94460 6.17673 0.014368 -0.012574 -0.021368 20.91077 6.59010 4.13171 -0.022941 0.023971 -0.008797 18.00295 6.59010 5.00014 0.022941 0.023971 0.008797 8.04162 1.43934 5.11584 0.022941 -0.023971 0.008797 10.94944 1.43934 4.24741 -0.022941 -0.023971 -0.008797 20.40475 1.45198 8.87785 -0.004013 -0.002061 0.015310 18.50897 1.45198 0.25400 0.004013 -0.002061 -0.015310 8.54764 6.57746 0.36970 0.004013 0.002061 -0.015310 10.44342 6.57746 8.99355 -0.004013 0.002061 0.015310 21.31622 2.95559 1.23675 0.025040 -0.002176 -0.019943 17.59750 2.95559 7.89511 -0.025040 -0.002176 0.019943 7.63617 5.07384 8.01080 -0.025040 0.002176 0.019943 11.35489 5.07384 1.35244 0.025040 0.002176 -0.019943 22.84225 5.34807 4.81786 0.004353 -0.015021 0.009338 16.07146 5.34807 4.31400 -0.004353 -0.015021 -0.009338 6.11014 2.68137 4.42969 -0.004353 0.015021 -0.009338 12.88093 2.68137 4.93355 0.004353 0.015021 0.009338 3.40146 2.69459 0.10976 0.000828 0.011533 0.014306 15.58961 2.69459 9.25348 -0.000828 0.011533 -0.014306 25.55093 5.33485 9.13779 -0.000828 -0.011533 -0.014306 13.36278 5.33485 -0.00593 0.000828 -0.011533 0.014306 0.74723 -0.00000 1.93408 -0.010496 -0.000000 0.003899 18.24383 -0.00000 7.42916 0.010496 -0.000000 -0.003899 10.01242 -0.00000 6.64548 0.008196 -0.000000 0.013407 8.97864 -0.00000 2.71776 -0.008196 -0.000000 -0.013407 3.65488 2.74713 6.13251 0.010500 -0.017332 -0.004617 15.33618 2.74713 3.23073 -0.010500 -0.017332 0.004617 25.29751 5.28231 3.11504 -0.010500 0.017332 0.004617 13.61621 5.28231 6.01682 0.010500 0.017332 -0.004617 20.45329 5.84134 1.48693 -0.012629 -0.004423 -0.011616 18.46043 5.84134 7.64493 0.012629 -0.004423 0.011616 8.49910 2.18810 7.76062 0.012629 0.004423 0.011616 10.49196 2.18810 1.60262 -0.012629 0.004423 -0.011616 19.85459 2.19709 6.23369 -0.023697 -0.007349 0.011272 19.05913 2.19709 2.89817 0.023697 -0.007349 -0.011272 9.09780 5.83235 3.01386 0.023697 0.007349 -0.011272 9.89326 5.83235 6.34939 -0.023697 0.007349 0.011272 3.61055 2.99980 3.19894 0.016915 -0.032218 0.006242 15.38051 2.99980 6.16430 -0.016915 -0.032218 -0.006242 25.34184 5.02964 6.04861 -0.016915 0.032218 -0.006242 13.57188 5.02964 3.08325 0.016915 0.032218 0.006242 12.29467 -0.00000 7.92303 -0.005060 -0.000000 0.021012 6.69639 -0.00000 1.44021 0.005060 -0.000000 -0.021012 1.71135 -0.00000 2.12835 -0.009346 -0.000000 -0.012830 17.27971 -0.00000 7.23489 0.009346 -0.000000 0.012830 0.29576 -0.00000 2.79396 -0.000877 -0.000000 0.022351 18.69531 -0.00000 6.56929 0.000877 -0.000000 -0.022351 10.93070 -0.00000 7.03917 0.004623 -0.000000 0.008826 8.06036 -0.00000 2.32407 -0.004623 -0.000000 -0.008826 9.42186 -0.00000 7.41720 0.002522 -0.000000 -0.011651 9.56921 -0.00000 1.94604 -0.002522 -0.000000 0.011651 4.27561 2.45130 6.86662 -0.003002 -0.003270 0.001944 14.71546 2.45130 2.49663 0.003002 -0.003270 -0.001944 24.67678 5.57814 2.38093 0.003002 0.003270 -0.001944 14.23693 5.57814 6.75092 -0.003002 0.003270 0.001944 3.12654 1.93918 5.90227 0.008716 0.007083 0.006685 15.86452 1.93918 3.46097 -0.008716 0.007083 -0.006685 25.82585 6.09026 3.34528 -0.008716 -0.007083 -0.006685 13.08787 6.09026 5.78658 0.008716 -0.007083 0.006685 21.34677 5.80559 1.06382 0.010285 0.009857 0.002855 17.56695 5.80559 8.06803 -0.010285 0.009857 -0.002855 7.60562 2.22384 8.18373 -0.010285 -0.009857 -0.002855 11.38544 2.22384 1.17952 0.010285 -0.009857 0.002855 20.62450 6.28259 2.35451 0.010179 0.007403 -0.001734 18.28922 6.28259 6.77735 -0.010179 0.007403 0.001734 8.32789 1.74685 6.89304 -0.010179 -0.007403 0.001734 10.66317 1.74685 2.47020 0.010179 -0.007403 -0.001734 20.52125 2.13938 5.52580 0.021823 0.006514 -0.017092 18.39247 2.13938 3.60605 -0.021823 0.006514 0.017092 8.43114 5.89006 3.72175 -0.021823 -0.006514 0.017092 10.55992 5.89006 5.64150 0.021823 -0.006514 -0.017092 20.21457 1.70788 7.01240 0.006256 -0.002598 -0.019314 18.69915 1.70788 2.11946 -0.006256 -0.002598 0.019314 8.73782 6.32156 2.23515 -0.006256 0.002598 0.019314 10.25324 6.32156 7.12809 0.006256 0.002598 -0.019314 3.70122 2.01794 3.11023 -0.004140 0.019881 0.010616 15.28984 2.01794 6.25301 0.004140 0.019881 -0.010616 25.25117 6.01150 6.13732 0.004140 -0.019881 -0.010616 13.66255 6.01150 2.99454 -0.004140 -0.019881 0.010616 22.69389 3.20740 2.49264 -0.014340 0.010685 -0.004241 16.21982 3.20740 6.63922 0.014340 0.010685 0.004241 6.25850 4.82204 6.75491 0.014340 -0.010685 0.004241 12.73257 4.82204 2.60833 -0.014340 -0.010685 -0.004241 13.24024 -0.00000 7.62315 0.016952 -0.000000 -0.024716 5.75082 -0.00000 1.74009 -0.016952 -0.000000 0.024716 12.27776 -0.00000 8.90404 -0.025002 -0.000000 -0.014061 6.71331 -0.00000 0.45920 0.025002 -0.000000 0.014061 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8482337427 eV energy without entropy= -689.8482337427 energy(sigma->0) = -689.84823374 d Force = 0.2898780E-03[-0.186E-04, 0.598E-03] d Energy = 0.3460860E-03-0.562E-04 d Force =-0.5364938E+00[-0.537E+00,-0.536E+00] d Ewald = 0.1090624E+00-0.646E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1136515E-02 (-0.2504565E-01) number of electron 560.0000007 magnetization augmentation part 35.0801605 magnetization free energy = -0.677554404989E+03 energy without entropy= -0.677554404989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4755284E-03 (-0.5864204E-03) number of electron 560.0000007 magnetization augmentation part 35.0836901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0073 1.0073 free energy = -0.677554880517E+03 energy without entropy= -0.677554880517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3733630E-04 (-0.1370000E-04) number of electron 560.0000007 magnetization augmentation part 35.0849915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5475 1.0366 2.0584 free energy = -0.677554843181E+03 energy without entropy= -0.677554843181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6315924E-05 (-0.7032530E-05) number of electron 560.0000007 magnetization augmentation part 35.0849915 magnetization free energy = -0.677554836865E+03 energy without entropy= -0.677554836865E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5426 2 -35.5426 3 -35.1676 4 -35.1676 5 -35.0913 6 -35.0913 7 -35.0913 8 -35.0913 9 -39.1740 10 -39.2130 11 -39.0932 12 -39.0932 13 -39.0806 14 -39.0806 15 -39.0806 16 -39.0806 17 -95.1585 18 -95.1585 19 -95.1585 20 -95.1585 21 -94.8808 22 -94.8808 23 -94.8808 24 -94.8808 25 -93.9024 26 -93.9024 27 -93.3645 28 -93.3645 29 -93.2629 30 -93.2629 31 -93.2629 32 -93.2629 33 -74.4421 34 -74.4421 35 -74.4421 36 -74.4421 37 -74.6529 38 -74.6529 39 -74.6529 40 -74.6529 41 -74.6442 42 -74.6442 43 -74.6442 44 -74.6442 45 -74.8355 46 -74.8355 47 -74.8355 48 -74.8355 49 -74.6202 50 -74.6202 51 -74.6202 52 -74.6202 53 -74.5435 54 -74.5435 55 -74.5435 56 -74.5435 57 -74.7278 58 -74.7278 59 -74.7278 60 -74.7278 61 -74.2086 62 -74.2087 63 -74.2086 64 -74.2087 65 -75.2422 66 -75.2422 67 -74.9355 68 -74.9355 69 -75.1321 70 -75.1321 71 -75.1321 72 -75.1321 73 -74.8890 74 -74.8890 75 -74.8890 76 -74.8890 77 -75.3543 78 -75.3543 79 -75.3543 80 -75.3543 81 -75.1666 82 -75.1666 83 -75.1666 84 -75.1666 85 -75.0954 86 -75.0954 87 -38.7595 88 -38.7595 89 -39.1482 90 -39.1482 91 -38.0811 92 -38.0811 93 -39.0084 94 -39.0084 95 -38.2781 96 -38.2781 97 -38.2781 98 -38.2781 99 -38.5916 100 -38.5916 101 -38.5916 102 -38.5916 103 -38.2774 104 -38.2774 105 -38.2774 106 -38.2774 107 -38.5299 108 -38.5299 109 -38.5299 110 -38.5299 111 -39.1187 112 -39.1187 113 -39.1187 114 -39.1187 115 -38.7971 116 -38.7971 117 -38.7971 118 -38.7971 119 -38.6517 120 -38.6517 121 -38.6517 122 -38.6517 123 -38.5164 124 -38.5163 125 -38.5164 126 -38.5163 127 -38.6023 128 -38.6023 129 -38.7695 130 -38.7695 E-fermi : -0.2861 XC(G=0): -8.5139 alpha+bet : -7.6856 Fermi energy: -0.2861066093 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2584 2.00000 2 -28.2584 2.00000 3 -27.9013 2.00000 4 -27.9012 2.00000 5 -27.8198 2.00000 6 -27.8198 2.00000 7 -27.8137 2.00000 8 -27.8136 2.00000 9 -23.5750 2.00000 10 -23.5664 2.00000 11 -23.5101 2.00000 12 -23.5072 2.00000 13 -23.2838 2.00000 14 -23.2782 2.00000 15 -23.2240 2.00000 16 -23.2195 2.00000 17 -20.1213 2.00000 18 -20.0983 2.00000 19 -20.0582 2.00000 20 -20.0378 2.00000 21 -19.9647 2.00000 22 -19.9430 2.00000 23 -19.9282 2.00000 24 -19.9250 2.00000 25 -19.8791 2.00000 26 -19.8602 2.00000 27 -19.8347 2.00000 28 -19.8338 2.00000 29 -19.7398 2.00000 30 -19.7362 2.00000 31 -19.7131 2.00000 32 -19.7057 2.00000 33 -19.6995 2.00000 34 -19.6861 2.00000 35 -19.6773 2.00000 36 -19.6721 2.00000 37 -19.4449 2.00000 38 -19.4171 2.00000 39 -19.3923 2.00000 40 -19.3921 2.00000 41 -19.3411 2.00000 42 -19.3387 2.00000 43 -19.3234 2.00000 44 -19.3201 2.00000 45 -19.3007 2.00000 46 -19.2980 2.00000 47 -19.2467 2.00000 48 -19.2355 2.00000 49 -19.2145 2.00000 50 -19.1728 2.00000 51 -19.1286 2.00000 52 -19.1103 2.00000 53 -19.1057 2.00000 54 -19.0926 2.00000 55 -19.0463 2.00000 56 -19.0438 2.00000 57 -19.0430 2.00000 58 -19.0271 2.00000 59 -18.9894 2.00000 60 -18.9672 2.00000 61 -18.9322 2.00000 62 -18.9067 2.00000 63 -13.5531 2.00000 64 -13.5518 2.00000 65 -13.0075 2.00000 66 -13.0020 2.00000 67 -12.9445 2.00000 68 -12.9420 2.00000 69 -12.8741 2.00000 70 -12.8710 2.00000 71 -11.7591 2.00000 72 -11.7574 2.00000 73 -11.7564 2.00000 74 -11.7564 2.00000 75 -11.7330 2.00000 76 -11.7329 2.00000 77 -11.4361 2.00000 78 -11.4309 2.00000 79 -11.4060 2.00000 80 -11.4060 2.00000 81 -11.4006 2.00000 82 -11.3992 2.00000 83 -11.3859 2.00000 84 -11.3857 2.00000 85 -11.3610 2.00000 86 -11.3589 2.00000 87 -11.3330 2.00000 88 -11.3290 2.00000 89 -11.3067 2.00000 90 -11.3039 2.00000 91 -11.3033 2.00000 92 -11.3017 2.00000 93 -11.2918 2.00000 94 -11.2896 2.00000 95 -9.6216 2.00000 96 -9.4554 2.00000 97 -9.4159 2.00000 98 -9.2684 2.00000 99 -9.2516 2.00000 100 -9.0349 2.00000 101 -9.0242 2.00000 102 -8.8739 2.00000 103 -8.1700 2.00000 104 -8.0453 2.00000 105 -7.9597 2.00000 106 -7.8997 2.00000 107 -7.8978 2.00000 108 -7.8665 2.00000 109 -7.8018 2.00000 110 -7.7864 2.00000 111 -7.7734 2.00000 112 -7.6914 2.00000 113 -7.6813 2.00000 114 -7.6470 2.00000 115 -7.6354 2.00000 116 -7.6120 2.00000 117 -7.5704 2.00000 118 -7.5424 2.00000 119 -7.4956 2.00000 120 -7.4894 2.00000 121 -7.4398 2.00000 122 -7.3574 2.00000 123 -7.3461 2.00000 124 -7.2430 2.00000 125 -7.1621 2.00000 126 -7.1564 2.00000 127 -7.1267 2.00000 128 -7.0451 2.00000 129 -6.9434 2.00000 130 -6.9026 2.00000 131 -6.8079 2.00000 132 -6.8004 2.00000 133 -6.7651 2.00000 134 -6.7483 2.00000 135 -6.7039 2.00000 136 -6.6644 2.00000 137 -6.5536 2.00000 138 -6.5424 2.00000 139 -6.5422 2.00000 140 -6.4248 2.00000 141 -6.4045 2.00000 142 -6.3994 2.00000 143 -6.2758 2.00000 144 -6.2681 2.00000 145 -6.1158 2.00000 146 -6.1122 2.00000 147 -5.9269 2.00000 148 -5.8866 2.00000 149 -5.5338 2.00000 150 -5.4977 2.00000 151 -5.3643 2.00000 152 -5.3476 2.00000 153 -5.1336 2.00000 154 -5.0847 2.00000 155 -5.0683 2.00000 156 -5.0125 2.00000 157 -5.0081 2.00000 158 -4.8457 2.00000 159 -4.7496 2.00000 160 -4.7339 2.00000 161 -4.7254 2.00000 162 -4.6179 2.00000 163 -4.6162 2.00000 164 -4.5682 2.00000 165 -4.5156 2.00000 166 -4.4866 2.00000 167 -4.3326 2.00000 168 -4.3183 2.00000 169 -3.9713 2.00000 170 -3.8851 2.00000 171 -3.8535 2.00000 172 -3.8147 2.00000 173 -3.7821 2.00000 174 -3.7569 2.00000 175 -3.6822 2.00000 176 -3.6555 2.00000 177 -3.6418 2.00000 178 -3.6052 2.00000 179 -3.5675 2.00000 180 -3.5178 2.00000 181 -3.4312 2.00000 182 -3.4232 2.00000 183 -3.4189 2.00000 184 -3.3997 2.00000 185 -3.3643 2.00000 186 -3.3460 2.00000 187 -3.3198 2.00000 188 -3.2902 2.00000 189 -3.2873 2.00000 190 -3.2614 2.00000 191 -3.2038 2.00000 192 -3.1621 2.00000 193 -3.1443 2.00000 194 -3.1190 2.00000 195 -3.0854 2.00000 196 -3.0114 2.00000 197 -3.0057 2.00000 198 -2.9910 2.00000 199 -2.9714 2.00000 200 -2.9168 2.00000 201 -2.9037 2.00000 202 -2.8275 2.00000 203 -2.7723 2.00000 204 -2.7614 2.00000 205 -2.7538 2.00000 206 -2.7196 2.00000 207 -2.7050 2.00000 208 -2.6887 2.00000 209 -2.5766 2.00000 210 -2.5600 2.00000 211 -2.4713 2.00000 212 -2.4407 2.00000 213 -2.4379 2.00000 214 -2.4237 2.00000 215 -2.3603 2.00000 216 -2.3527 2.00000 217 -2.3463 2.00000 218 -2.2810 2.00000 219 -2.2637 2.00000 220 -2.1891 2.00000 221 -2.1183 2.00000 222 -2.1097 2.00000 223 -2.1031 2.00000 224 -1.9739 2.00000 225 -1.9723 2.00000 226 -1.9590 2.00000 227 -1.9435 2.00000 228 -1.9259 2.00000 229 -1.7177 2.00000 230 -1.7173 2.00000 231 -1.7145 2.00000 232 -1.6948 2.00000 233 -1.6617 2.00000 234 -1.6574 2.00000 235 -1.5980 2.00000 236 -1.5614 2.00000 237 -1.4656 2.00000 238 -1.4598 2.00000 239 -1.4501 2.00000 240 -1.3788 2.00000 241 -1.3456 2.00000 242 -1.3412 2.00000 243 -1.3310 2.00000 244 -1.3278 2.00000 245 -1.3010 2.00000 246 -1.2551 2.00000 247 -1.2501 2.00000 248 -1.2299 2.00000 249 -1.2262 2.00000 250 -1.2028 2.00000 251 -1.1658 2.00000 252 -1.1382 2.00000 253 -1.1343 2.00000 254 -1.1072 2.00000 255 -1.1060 2.00000 256 -1.0908 2.00000 257 -1.0734 2.00000 258 -1.0650 2.00000 259 -1.0493 2.00000 260 -1.0399 2.00000 261 -1.0209 2.00000 262 -1.0176 2.00000 263 -1.0090 2.00000 264 -1.0059 2.00000 265 -1.0012 2.00000 266 -0.9854 2.00000 267 -0.9327 2.00000 268 -0.9280 2.00000 269 -0.9016 2.00000 270 -0.8839 2.00000 271 -0.8414 2.00000 272 -0.8410 2.00000 273 -0.8392 2.00000 274 -0.8116 2.00000 275 -0.7361 2.00000 276 -0.7311 2.00000 277 -0.7310 2.00000 278 -0.7243 2.00000 279 -0.5307 2.00000 280 -0.5204 2.00000 281 4.4184 0.00000 282 5.5467 0.00000 283 5.7312 0.00000 284 6.0372 0.00000 285 6.1541 0.00000 286 6.3171 0.00000 287 6.3732 0.00000 288 6.4368 0.00000 289 6.5845 0.00000 290 6.6735 0.00000 291 6.7859 0.00000 292 6.8760 0.00000 293 6.9444 0.00000 294 6.9672 0.00000 295 7.1113 0.00000 296 7.1246 0.00000 297 7.1556 0.00000 298 7.2148 0.00000 299 7.3565 0.00000 300 7.4372 0.00000 301 7.4410 0.00000 302 7.4522 0.00000 303 7.5344 0.00000 304 7.5403 0.00000 305 7.5522 0.00000 306 7.5843 0.00000 307 7.5848 0.00000 308 7.6836 0.00000 309 7.7252 0.00000 310 7.7440 0.00000 311 7.7850 0.00000 312 7.7917 0.00000 313 7.8100 0.00000 314 7.8997 0.00000 315 7.9027 0.00000 316 7.9126 0.00000 317 7.9559 0.00000 318 7.9579 0.00000 319 7.9857 0.00000 320 8.0284 0.00000 321 8.0371 0.00000 322 8.0707 0.00000 323 8.1071 0.00000 324 8.1738 0.00000 325 8.2221 0.00000 326 8.2297 0.00000 327 8.2315 0.00000 328 8.2609 0.00000 329 8.3291 0.00000 330 8.3647 0.00000 331 8.4107 0.00000 332 8.4549 0.00000 333 8.4585 0.00000 334 8.4629 0.00000 335 8.4866 0.00000 336 8.5328 0.00000 337 8.5472 0.00000 338 8.5669 0.00000 339 8.6710 0.00000 340 8.6872 0.00000 341 8.6896 0.00000 342 8.7187 0.00000 343 8.7290 0.00000 344 8.7541 0.00000 345 8.7644 0.00000 346 8.8205 0.00000 347 8.8525 0.00000 348 8.8903 0.00000 349 8.9124 0.00000 350 8.9884 0.00000 351 8.9977 0.00000 352 9.0056 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2584 2.00000 2 -28.2584 2.00000 3 -27.9012 2.00000 4 -27.9012 2.00000 5 -27.8198 2.00000 6 -27.8198 2.00000 7 -27.8137 2.00000 8 -27.8137 2.00000 9 -23.5743 2.00000 10 -23.5672 2.00000 11 -23.5109 2.00000 12 -23.5064 2.00000 13 -23.2842 2.00000 14 -23.2778 2.00000 15 -23.2235 2.00000 16 -23.2199 2.00000 17 -20.1212 2.00000 18 -20.0978 2.00000 19 -20.0584 2.00000 20 -20.0389 2.00000 21 -19.9626 2.00000 22 -19.9417 2.00000 23 -19.9286 2.00000 24 -19.9264 2.00000 25 -19.8797 2.00000 26 -19.8604 2.00000 27 -19.8351 2.00000 28 -19.8341 2.00000 29 -19.7381 2.00000 30 -19.7375 2.00000 31 -19.7164 2.00000 32 -19.7031 2.00000 33 -19.6973 2.00000 34 -19.6848 2.00000 35 -19.6814 2.00000 36 -19.6704 2.00000 37 -19.4433 2.00000 38 -19.4173 2.00000 39 -19.3942 2.00000 40 -19.3926 2.00000 41 -19.3449 2.00000 42 -19.3351 2.00000 43 -19.3226 2.00000 44 -19.3213 2.00000 45 -19.3010 2.00000 46 -19.2954 2.00000 47 -19.2535 2.00000 48 -19.2320 2.00000 49 -19.2071 2.00000 50 -19.1783 2.00000 51 -19.1275 2.00000 52 -19.1104 2.00000 53 -19.1054 2.00000 54 -19.0935 2.00000 55 -19.0461 2.00000 56 -19.0439 2.00000 57 -19.0434 2.00000 58 -19.0264 2.00000 59 -18.9895 2.00000 60 -18.9670 2.00000 61 -18.9322 2.00000 62 -18.9070 2.00000 63 -13.5524 2.00000 64 -13.5524 2.00000 65 -13.0050 2.00000 66 -13.0045 2.00000 67 -12.9434 2.00000 68 -12.9431 2.00000 69 -12.8726 2.00000 70 -12.8722 2.00000 71 -11.7586 2.00000 72 -11.7580 2.00000 73 -11.7566 2.00000 74 -11.7563 2.00000 75 -11.7330 2.00000 76 -11.7329 2.00000 77 -11.4340 2.00000 78 -11.4338 2.00000 79 -11.4072 2.00000 80 -11.4071 2.00000 81 -11.3973 2.00000 82 -11.3971 2.00000 83 -11.3877 2.00000 84 -11.3872 2.00000 85 -11.3597 2.00000 86 -11.3597 2.00000 87 -11.3309 2.00000 88 -11.3309 2.00000 89 -11.3055 2.00000 90 -11.3050 2.00000 91 -11.3030 2.00000 92 -11.3027 2.00000 93 -11.2906 2.00000 94 -11.2905 2.00000 95 -9.6099 2.00000 96 -9.4862 2.00000 97 -9.4007 2.00000 98 -9.2870 2.00000 99 -9.2057 2.00000 100 -9.0860 2.00000 101 -8.9925 2.00000 102 -8.8797 2.00000 103 -8.1612 2.00000 104 -8.0468 2.00000 105 -7.9927 2.00000 106 -7.8979 2.00000 107 -7.8758 2.00000 108 -7.8619 2.00000 109 -7.8000 2.00000 110 -7.7981 2.00000 111 -7.7394 2.00000 112 -7.7386 2.00000 113 -7.6493 2.00000 114 -7.6473 2.00000 115 -7.6176 2.00000 116 -7.6084 2.00000 117 -7.5720 2.00000 118 -7.5683 2.00000 119 -7.4925 2.00000 120 -7.4848 2.00000 121 -7.4287 2.00000 122 -7.3741 2.00000 123 -7.3085 2.00000 124 -7.2555 2.00000 125 -7.1816 2.00000 126 -7.1523 2.00000 127 -7.1315 2.00000 128 -7.1251 2.00000 129 -6.8868 2.00000 130 -6.8735 2.00000 131 -6.8370 2.00000 132 -6.8015 2.00000 133 -6.7579 2.00000 134 -6.7098 2.00000 135 -6.7041 2.00000 136 -6.6616 2.00000 137 -6.5956 2.00000 138 -6.5575 2.00000 139 -6.5225 2.00000 140 -6.4184 2.00000 141 -6.4091 2.00000 142 -6.4022 2.00000 143 -6.2718 2.00000 144 -6.2698 2.00000 145 -6.1220 2.00000 146 -6.1038 2.00000 147 -5.9190 2.00000 148 -5.8951 2.00000 149 -5.5224 2.00000 150 -5.5050 2.00000 151 -5.3843 2.00000 152 -5.3442 2.00000 153 -5.1120 2.00000 154 -5.0958 2.00000 155 -5.0734 2.00000 156 -5.0201 2.00000 157 -4.9349 2.00000 158 -4.9043 2.00000 159 -4.7548 2.00000 160 -4.7481 2.00000 161 -4.6604 2.00000 162 -4.6398 2.00000 163 -4.6041 2.00000 164 -4.5857 2.00000 165 -4.5148 2.00000 166 -4.5054 2.00000 167 -4.3401 2.00000 168 -4.3149 2.00000 169 -3.9808 2.00000 170 -3.8986 2.00000 171 -3.8332 2.00000 172 -3.8126 2.00000 173 -3.7796 2.00000 174 -3.7504 2.00000 175 -3.7003 2.00000 176 -3.6920 2.00000 177 -3.6063 2.00000 178 -3.5998 2.00000 179 -3.5728 2.00000 180 -3.5400 2.00000 181 -3.4290 2.00000 182 -3.4237 2.00000 183 -3.4016 2.00000 184 -3.3885 2.00000 185 -3.3460 2.00000 186 -3.3434 2.00000 187 -3.3228 2.00000 188 -3.3150 2.00000 189 -3.2745 2.00000 190 -3.2615 2.00000 191 -3.2142 2.00000 192 -3.1409 2.00000 193 -3.1363 2.00000 194 -3.1074 2.00000 195 -3.0815 2.00000 196 -3.0513 2.00000 197 -3.0444 2.00000 198 -2.9999 2.00000 199 -2.9513 2.00000 200 -2.8948 2.00000 201 -2.8651 2.00000 202 -2.8543 2.00000 203 -2.7605 2.00000 204 -2.7595 2.00000 205 -2.7385 2.00000 206 -2.7249 2.00000 207 -2.7081 2.00000 208 -2.6926 2.00000 209 -2.5857 2.00000 210 -2.5535 2.00000 211 -2.4628 2.00000 212 -2.4599 2.00000 213 -2.4098 2.00000 214 -2.4071 2.00000 215 -2.3665 2.00000 216 -2.3561 2.00000 217 -2.3501 2.00000 218 -2.3215 2.00000 219 -2.2687 2.00000 220 -2.1636 2.00000 221 -2.1280 2.00000 222 -2.1047 2.00000 223 -2.0948 2.00000 224 -1.9819 2.00000 225 -1.9771 2.00000 226 -1.9555 2.00000 227 -1.9475 2.00000 228 -1.9335 2.00000 229 -1.7178 2.00000 230 -1.7148 2.00000 231 -1.6998 2.00000 232 -1.6861 2.00000 233 -1.6777 2.00000 234 -1.6322 2.00000 235 -1.5851 2.00000 236 -1.5820 2.00000 237 -1.4802 2.00000 238 -1.4768 2.00000 239 -1.4332 2.00000 240 -1.3708 2.00000 241 -1.3692 2.00000 242 -1.3435 2.00000 243 -1.3149 2.00000 244 -1.3121 2.00000 245 -1.2959 2.00000 246 -1.2652 2.00000 247 -1.2603 2.00000 248 -1.2450 2.00000 249 -1.2188 2.00000 250 -1.1854 2.00000 251 -1.1758 2.00000 252 -1.1421 2.00000 253 -1.1366 2.00000 254 -1.1341 2.00000 255 -1.1027 2.00000 256 -1.0978 2.00000 257 -1.0848 2.00000 258 -1.0510 2.00000 259 -1.0407 2.00000 260 -1.0295 2.00000 261 -1.0257 2.00000 262 -1.0093 2.00000 263 -1.0008 2.00000 264 -0.9970 2.00000 265 -0.9750 2.00000 266 -0.9601 2.00000 267 -0.9503 2.00000 268 -0.9352 2.00000 269 -0.9139 2.00000 270 -0.8951 2.00000 271 -0.8743 2.00000 272 -0.8413 2.00000 273 -0.8407 2.00000 274 -0.8070 2.00000 275 -0.7524 2.00000 276 -0.7382 2.00000 277 -0.7259 2.00000 278 -0.6823 2.00000 279 -0.5396 2.00000 280 -0.5286 2.00000 281 4.7671 0.00000 282 4.9291 0.00000 283 5.8446 0.00000 284 5.9117 0.00000 285 6.1846 0.00000 286 6.3671 0.00000 287 6.3932 0.00000 288 6.4935 0.00000 289 6.6424 0.00000 290 6.7545 0.00000 291 6.8792 0.00000 292 6.9666 0.00000 293 7.0135 0.00000 294 7.0335 0.00000 295 7.0455 0.00000 296 7.1788 0.00000 297 7.1863 0.00000 298 7.2958 0.00000 299 7.3077 0.00000 300 7.3156 0.00000 301 7.3864 0.00000 302 7.4008 0.00000 303 7.4984 0.00000 304 7.5487 0.00000 305 7.5683 0.00000 306 7.6066 0.00000 307 7.6459 0.00000 308 7.6506 0.00000 309 7.6711 0.00000 310 7.7242 0.00000 311 7.7464 0.00000 312 7.7687 0.00000 313 7.7924 0.00000 314 7.8136 0.00000 315 7.8501 0.00000 316 7.9028 0.00000 317 7.9194 0.00000 318 7.9774 0.00000 319 7.9933 0.00000 320 8.0206 0.00000 321 8.0543 0.00000 322 8.1122 0.00000 323 8.1130 0.00000 324 8.1629 0.00000 325 8.2223 0.00000 326 8.2275 0.00000 327 8.2536 0.00000 328 8.2762 0.00000 329 8.3265 0.00000 330 8.3374 0.00000 331 8.3417 0.00000 332 8.3954 0.00000 333 8.4365 0.00000 334 8.4762 0.00000 335 8.5179 0.00000 336 8.5589 0.00000 337 8.5596 0.00000 338 8.6081 0.00000 339 8.6334 0.00000 340 8.6903 0.00000 341 8.7107 0.00000 342 8.7146 0.00000 343 8.7281 0.00000 344 8.7564 0.00000 345 8.7793 0.00000 346 8.8156 0.00000 347 8.8825 0.00000 348 8.9100 0.00000 349 8.9222 0.00000 350 8.9528 0.00000 351 8.9758 0.00000 352 9.0174 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2584 2.00000 2 -28.2584 2.00000 3 -27.9013 2.00000 4 -27.9012 2.00000 5 -27.8198 2.00000 6 -27.8198 2.00000 7 -27.8137 2.00000 8 -27.8136 2.00000 9 -23.5736 2.00000 10 -23.5679 2.00000 11 -23.5116 2.00000 12 -23.5057 2.00000 13 -23.2846 2.00000 14 -23.2774 2.00000 15 -23.2231 2.00000 16 -23.2203 2.00000 17 -20.1214 2.00000 18 -20.0980 2.00000 19 -20.0580 2.00000 20 -20.0380 2.00000 21 -19.9608 2.00000 22 -19.9427 2.00000 23 -19.9290 2.00000 24 -19.9276 2.00000 25 -19.8806 2.00000 26 -19.8594 2.00000 27 -19.8371 2.00000 28 -19.8328 2.00000 29 -19.7389 2.00000 30 -19.7362 2.00000 31 -19.7188 2.00000 32 -19.6983 2.00000 33 -19.6973 2.00000 34 -19.6881 2.00000 35 -19.6822 2.00000 36 -19.6688 2.00000 37 -19.4418 2.00000 38 -19.4175 2.00000 39 -19.3959 2.00000 40 -19.3926 2.00000 41 -19.3492 2.00000 42 -19.3319 2.00000 43 -19.3235 2.00000 44 -19.3195 2.00000 45 -19.3014 2.00000 46 -19.2936 2.00000 47 -19.2599 2.00000 48 -19.2245 2.00000 49 -19.2027 2.00000 50 -19.1845 2.00000 51 -19.1285 2.00000 52 -19.1106 2.00000 53 -19.1047 2.00000 54 -19.0932 2.00000 55 -19.0459 2.00000 56 -19.0441 2.00000 57 -19.0440 2.00000 58 -19.0255 2.00000 59 -18.9896 2.00000 60 -18.9669 2.00000 61 -18.9322 2.00000 62 -18.9072 2.00000 63 -13.5530 2.00000 64 -13.5518 2.00000 65 -13.0072 2.00000 66 -13.0024 2.00000 67 -12.9441 2.00000 68 -12.9422 2.00000 69 -12.8743 2.00000 70 -12.8706 2.00000 71 -11.7585 2.00000 72 -11.7580 2.00000 73 -11.7569 2.00000 74 -11.7562 2.00000 75 -11.7331 2.00000 76 -11.7328 2.00000 77 -11.4358 2.00000 78 -11.4312 2.00000 79 -11.4064 2.00000 80 -11.4057 2.00000 81 -11.4013 2.00000 82 -11.3986 2.00000 83 -11.3866 2.00000 84 -11.3855 2.00000 85 -11.3606 2.00000 86 -11.3597 2.00000 87 -11.3332 2.00000 88 -11.3287 2.00000 89 -11.3070 2.00000 90 -11.3040 2.00000 91 -11.3033 2.00000 92 -11.3013 2.00000 93 -11.2918 2.00000 94 -11.2896 2.00000 95 -9.6215 2.00000 96 -9.4495 2.00000 97 -9.4072 2.00000 98 -9.2662 2.00000 99 -9.2444 2.00000 100 -9.0685 2.00000 101 -9.0551 2.00000 102 -8.8299 2.00000 103 -8.1629 2.00000 104 -8.0526 2.00000 105 -7.9750 2.00000 106 -7.9117 2.00000 107 -7.8913 2.00000 108 -7.8600 2.00000 109 -7.8040 2.00000 110 -7.8014 2.00000 111 -7.7676 2.00000 112 -7.6620 2.00000 113 -7.6616 2.00000 114 -7.6534 2.00000 115 -7.6300 2.00000 116 -7.6108 2.00000 117 -7.5607 2.00000 118 -7.5525 2.00000 119 -7.4957 2.00000 120 -7.4693 2.00000 121 -7.4252 2.00000 122 -7.4014 2.00000 123 -7.3537 2.00000 124 -7.2605 2.00000 125 -7.1536 2.00000 126 -7.1470 2.00000 127 -7.1335 2.00000 128 -7.0622 2.00000 129 -6.9795 2.00000 130 -6.9114 2.00000 131 -6.7708 2.00000 132 -6.7707 2.00000 133 -6.7656 2.00000 134 -6.7169 2.00000 135 -6.6826 2.00000 136 -6.6793 2.00000 137 -6.6063 2.00000 138 -6.5661 2.00000 139 -6.5250 2.00000 140 -6.4117 2.00000 141 -6.4095 2.00000 142 -6.3945 2.00000 143 -6.2804 2.00000 144 -6.2641 2.00000 145 -6.1315 2.00000 146 -6.0922 2.00000 147 -5.9111 2.00000 148 -5.9037 2.00000 149 -5.5538 2.00000 150 -5.4539 2.00000 151 -5.4062 2.00000 152 -5.3407 2.00000 153 -5.1304 2.00000 154 -5.1058 2.00000 155 -5.0307 2.00000 156 -5.0259 2.00000 157 -4.9621 2.00000 158 -4.8572 2.00000 159 -4.7963 2.00000 160 -4.7415 2.00000 161 -4.6730 2.00000 162 -4.6305 2.00000 163 -4.6150 2.00000 164 -4.5489 2.00000 165 -4.5272 2.00000 166 -4.5137 2.00000 167 -4.3442 2.00000 168 -4.3126 2.00000 169 -3.9957 2.00000 170 -3.8776 2.00000 171 -3.8542 2.00000 172 -3.8110 2.00000 173 -3.7752 2.00000 174 -3.7680 2.00000 175 -3.6830 2.00000 176 -3.6531 2.00000 177 -3.6389 2.00000 178 -3.5857 2.00000 179 -3.5633 2.00000 180 -3.5558 2.00000 181 -3.4578 2.00000 182 -3.4215 2.00000 183 -3.4028 2.00000 184 -3.3887 2.00000 185 -3.3552 2.00000 186 -3.3361 2.00000 187 -3.3192 2.00000 188 -3.3027 2.00000 189 -3.2706 2.00000 190 -3.2520 2.00000 191 -3.2133 2.00000 192 -3.1739 2.00000 193 -3.1442 2.00000 194 -3.1029 2.00000 195 -3.0685 2.00000 196 -3.0394 2.00000 197 -3.0265 2.00000 198 -2.9765 2.00000 199 -2.9644 2.00000 200 -2.8925 2.00000 201 -2.8779 2.00000 202 -2.8243 2.00000 203 -2.7675 2.00000 204 -2.7597 2.00000 205 -2.7586 2.00000 206 -2.7248 2.00000 207 -2.7170 2.00000 208 -2.6787 2.00000 209 -2.5973 2.00000 210 -2.5469 2.00000 211 -2.4879 2.00000 212 -2.4499 2.00000 213 -2.4008 2.00000 214 -2.3957 2.00000 215 -2.3835 2.00000 216 -2.3572 2.00000 217 -2.3533 2.00000 218 -2.2678 2.00000 219 -2.2553 2.00000 220 -2.2045 2.00000 221 -2.1140 2.00000 222 -2.1078 2.00000 223 -2.1023 2.00000 224 -1.9883 2.00000 225 -1.9850 2.00000 226 -1.9712 2.00000 227 -1.9492 2.00000 228 -1.9261 2.00000 229 -1.7157 2.00000 230 -1.7072 2.00000 231 -1.7017 2.00000 232 -1.6885 2.00000 233 -1.6800 2.00000 234 -1.6316 2.00000 235 -1.5833 2.00000 236 -1.5789 2.00000 237 -1.4718 2.00000 238 -1.4624 2.00000 239 -1.4588 2.00000 240 -1.3959 2.00000 241 -1.3741 2.00000 242 -1.3267 2.00000 243 -1.3266 2.00000 244 -1.3222 2.00000 245 -1.2907 2.00000 246 -1.2818 2.00000 247 -1.2346 2.00000 248 -1.2241 2.00000 249 -1.2197 2.00000 250 -1.1915 2.00000 251 -1.1732 2.00000 252 -1.1471 2.00000 253 -1.1457 2.00000 254 -1.1258 2.00000 255 -1.0941 2.00000 256 -1.0772 2.00000 257 -1.0747 2.00000 258 -1.0692 2.00000 259 -1.0466 2.00000 260 -1.0449 2.00000 261 -1.0399 2.00000 262 -1.0322 2.00000 263 -0.9868 2.00000 264 -0.9804 2.00000 265 -0.9724 2.00000 266 -0.9575 2.00000 267 -0.9560 2.00000 268 -0.9204 2.00000 269 -0.8991 2.00000 270 -0.8846 2.00000 271 -0.8843 2.00000 272 -0.8651 2.00000 273 -0.8404 2.00000 274 -0.8080 2.00000 275 -0.7480 2.00000 276 -0.7446 2.00000 277 -0.7244 2.00000 278 -0.6898 2.00000 279 -0.5366 2.00000 280 -0.5217 2.00000 281 4.9556 0.00000 282 5.1245 0.00000 283 5.2042 0.00000 284 5.7254 0.00000 285 6.3069 0.00000 286 6.3755 0.00000 287 6.5905 0.00000 288 6.6586 0.00000 289 6.7433 0.00000 290 6.8328 0.00000 291 6.8494 0.00000 292 6.8947 0.00000 293 7.0105 0.00000 294 7.1170 0.00000 295 7.1238 0.00000 296 7.1328 0.00000 297 7.1651 0.00000 298 7.2357 0.00000 299 7.2514 0.00000 300 7.3014 0.00000 301 7.3535 0.00000 302 7.4952 0.00000 303 7.5187 0.00000 304 7.5424 0.00000 305 7.5991 0.00000 306 7.6262 0.00000 307 7.6354 0.00000 308 7.6666 0.00000 309 7.6766 0.00000 310 7.6910 0.00000 311 7.7647 0.00000 312 7.7734 0.00000 313 7.7852 0.00000 314 7.8284 0.00000 315 7.8401 0.00000 316 7.8766 0.00000 317 7.9058 0.00000 318 7.9095 0.00000 319 7.9128 0.00000 320 8.0168 0.00000 321 8.0215 0.00000 322 8.0634 0.00000 323 8.1620 0.00000 324 8.2067 0.00000 325 8.2092 0.00000 326 8.2310 0.00000 327 8.2548 0.00000 328 8.2576 0.00000 329 8.3644 0.00000 330 8.3791 0.00000 331 8.3998 0.00000 332 8.4437 0.00000 333 8.4661 0.00000 334 8.4975 0.00000 335 8.5059 0.00000 336 8.5102 0.00000 337 8.5467 0.00000 338 8.5579 0.00000 339 8.6109 0.00000 340 8.6136 0.00000 341 8.6594 0.00000 342 8.6644 0.00000 343 8.6977 0.00000 344 8.7991 0.00000 345 8.8004 0.00000 346 8.8033 0.00000 347 8.8297 0.00000 348 8.8357 0.00000 349 8.8747 0.00000 350 8.9550 0.00000 351 8.9726 0.00000 352 8.9827 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2584 2.00000 2 -28.2584 2.00000 3 -27.9013 2.00000 4 -27.9012 2.00000 5 -27.8198 2.00000 6 -27.8198 2.00000 7 -27.8137 2.00000 8 -27.8136 2.00000 9 -23.5748 2.00000 10 -23.5661 2.00000 11 -23.5100 2.00000 12 -23.5071 2.00000 13 -23.2841 2.00000 14 -23.2785 2.00000 15 -23.2241 2.00000 16 -23.2196 2.00000 17 -20.1266 2.00000 18 -20.0944 2.00000 19 -20.0727 2.00000 20 -20.0234 2.00000 21 -19.9607 2.00000 22 -19.9482 2.00000 23 -19.9242 2.00000 24 -19.9237 2.00000 25 -19.8734 2.00000 26 -19.8664 2.00000 27 -19.8343 2.00000 28 -19.8318 2.00000 29 -19.7391 2.00000 30 -19.7359 2.00000 31 -19.7180 2.00000 32 -19.7150 2.00000 33 -19.6980 2.00000 34 -19.6859 2.00000 35 -19.6811 2.00000 36 -19.6602 2.00000 37 -19.4387 2.00000 38 -19.4194 2.00000 39 -19.3923 2.00000 40 -19.3914 2.00000 41 -19.3414 2.00000 42 -19.3389 2.00000 43 -19.3235 2.00000 44 -19.3208 2.00000 45 -19.2997 2.00000 46 -19.2930 2.00000 47 -19.2473 2.00000 48 -19.2334 2.00000 49 -19.2173 2.00000 50 -19.1759 2.00000 51 -19.1266 2.00000 52 -19.1134 2.00000 53 -19.1070 2.00000 54 -19.0933 2.00000 55 -19.0474 2.00000 56 -19.0471 2.00000 57 -19.0430 2.00000 58 -19.0269 2.00000 59 -18.9889 2.00000 60 -18.9666 2.00000 61 -18.9323 2.00000 62 -18.9070 2.00000 63 -13.5551 2.00000 64 -13.5546 2.00000 65 -13.0090 2.00000 66 -13.0038 2.00000 67 -12.9366 2.00000 68 -12.9356 2.00000 69 -12.8745 2.00000 70 -12.8700 2.00000 71 -11.7593 2.00000 72 -11.7577 2.00000 73 -11.7574 2.00000 74 -11.7568 2.00000 75 -11.7353 2.00000 76 -11.7347 2.00000 77 -11.4363 2.00000 78 -11.4313 2.00000 79 -11.4067 2.00000 80 -11.4061 2.00000 81 -11.4012 2.00000 82 -11.3991 2.00000 83 -11.3866 2.00000 84 -11.3866 2.00000 85 -11.3609 2.00000 86 -11.3589 2.00000 87 -11.3333 2.00000 88 -11.3289 2.00000 89 -11.3059 2.00000 90 -11.3044 2.00000 91 -11.3039 2.00000 92 -11.3017 2.00000 93 -11.2921 2.00000 94 -11.2894 2.00000 95 -9.5778 2.00000 96 -9.3948 2.00000 97 -9.3706 2.00000 98 -9.3056 2.00000 99 -9.2022 2.00000 100 -9.1076 2.00000 101 -9.0896 2.00000 102 -8.9313 2.00000 103 -8.1259 2.00000 104 -8.1068 2.00000 105 -8.0369 2.00000 106 -7.8975 2.00000 107 -7.8865 2.00000 108 -7.8669 2.00000 109 -7.8056 2.00000 110 -7.7653 2.00000 111 -7.7652 2.00000 112 -7.6925 2.00000 113 -7.6814 2.00000 114 -7.6531 2.00000 115 -7.6245 2.00000 116 -7.5904 2.00000 117 -7.5860 2.00000 118 -7.5356 2.00000 119 -7.4771 2.00000 120 -7.4766 2.00000 121 -7.4620 2.00000 122 -7.3431 2.00000 123 -7.3405 2.00000 124 -7.2542 2.00000 125 -7.2351 2.00000 126 -7.1447 2.00000 127 -7.0544 2.00000 128 -7.0355 2.00000 129 -6.8923 2.00000 130 -6.8903 2.00000 131 -6.8440 2.00000 132 -6.8029 2.00000 133 -6.7297 2.00000 134 -6.7278 2.00000 135 -6.7018 2.00000 136 -6.6718 2.00000 137 -6.5563 2.00000 138 -6.5306 2.00000 139 -6.4976 2.00000 140 -6.4628 2.00000 141 -6.4448 2.00000 142 -6.3333 2.00000 143 -6.3322 2.00000 144 -6.3016 2.00000 145 -6.1180 2.00000 146 -6.1063 2.00000 147 -5.9223 2.00000 148 -5.8839 2.00000 149 -5.5406 2.00000 150 -5.4730 2.00000 151 -5.3485 2.00000 152 -5.3262 2.00000 153 -5.1624 2.00000 154 -5.0914 2.00000 155 -5.0483 2.00000 156 -5.0208 2.00000 157 -4.9921 2.00000 158 -4.8415 2.00000 159 -4.7559 2.00000 160 -4.7220 2.00000 161 -4.7085 2.00000 162 -4.6708 2.00000 163 -4.6385 2.00000 164 -4.5428 2.00000 165 -4.4916 2.00000 166 -4.4562 2.00000 167 -4.4235 2.00000 168 -4.3957 2.00000 169 -3.9557 2.00000 170 -3.9406 2.00000 171 -3.8884 2.00000 172 -3.7842 2.00000 173 -3.7556 2.00000 174 -3.7325 2.00000 175 -3.6490 2.00000 176 -3.6412 2.00000 177 -3.5586 2.00000 178 -3.4965 2.00000 179 -3.4900 2.00000 180 -3.4779 2.00000 181 -3.4751 2.00000 182 -3.4013 2.00000 183 -3.3760 2.00000 184 -3.3741 2.00000 185 -3.3457 2.00000 186 -3.3380 2.00000 187 -3.3031 2.00000 188 -3.2893 2.00000 189 -3.2891 2.00000 190 -3.2416 2.00000 191 -3.2330 2.00000 192 -3.2152 2.00000 193 -3.1795 2.00000 194 -3.1269 2.00000 195 -3.1049 2.00000 196 -3.0695 2.00000 197 -3.0479 2.00000 198 -3.0320 2.00000 199 -2.9746 2.00000 200 -2.9475 2.00000 201 -2.9024 2.00000 202 -2.8248 2.00000 203 -2.8182 2.00000 204 -2.8050 2.00000 205 -2.7889 2.00000 206 -2.7814 2.00000 207 -2.7135 2.00000 208 -2.6984 2.00000 209 -2.5727 2.00000 210 -2.5578 2.00000 211 -2.4731 2.00000 212 -2.4302 2.00000 213 -2.4226 2.00000 214 -2.4020 2.00000 215 -2.3731 2.00000 216 -2.3611 2.00000 217 -2.3255 2.00000 218 -2.1987 2.00000 219 -2.1949 2.00000 220 -2.1711 2.00000 221 -2.1261 2.00000 222 -2.1115 2.00000 223 -2.0653 2.00000 224 -1.9844 2.00000 225 -1.9622 2.00000 226 -1.9600 2.00000 227 -1.9597 2.00000 228 -1.9520 2.00000 229 -1.7011 2.00000 230 -1.6881 2.00000 231 -1.6877 2.00000 232 -1.6854 2.00000 233 -1.6718 2.00000 234 -1.6565 2.00000 235 -1.6048 2.00000 236 -1.5921 2.00000 237 -1.4996 2.00000 238 -1.4547 2.00000 239 -1.4529 2.00000 240 -1.3746 2.00000 241 -1.3573 2.00000 242 -1.3363 2.00000 243 -1.3267 2.00000 244 -1.3103 2.00000 245 -1.3005 2.00000 246 -1.2723 2.00000 247 -1.2377 2.00000 248 -1.2306 2.00000 249 -1.2190 2.00000 250 -1.1779 2.00000 251 -1.1690 2.00000 252 -1.1377 2.00000 253 -1.1368 2.00000 254 -1.1174 2.00000 255 -1.1054 2.00000 256 -1.0909 2.00000 257 -1.0820 2.00000 258 -1.0764 2.00000 259 -1.0728 2.00000 260 -1.0373 2.00000 261 -1.0334 2.00000 262 -1.0248 2.00000 263 -1.0053 2.00000 264 -0.9998 2.00000 265 -0.9905 2.00000 266 -0.9881 2.00000 267 -0.9427 2.00000 268 -0.9306 2.00000 269 -0.9297 2.00000 270 -0.8941 2.00000 271 -0.8835 2.00000 272 -0.8417 2.00000 273 -0.8388 2.00000 274 -0.8333 2.00000 275 -0.7631 2.00000 276 -0.7360 2.00000 277 -0.7255 2.00000 278 -0.7254 2.00000 279 -0.5344 2.00000 280 -0.5132 2.00000 281 4.9784 0.00000 282 5.2027 0.00000 283 5.9453 0.00000 284 5.9775 0.00000 285 6.0669 0.00000 286 6.1869 0.00000 287 6.3202 0.00000 288 6.5289 0.00000 289 6.5299 0.00000 290 6.5911 0.00000 291 6.7952 0.00000 292 6.8089 0.00000 293 6.8442 0.00000 294 6.9316 0.00000 295 7.0583 0.00000 296 7.0901 0.00000 297 7.1326 0.00000 298 7.1788 0.00000 299 7.1856 0.00000 300 7.3323 0.00000 301 7.3729 0.00000 302 7.4227 0.00000 303 7.4718 0.00000 304 7.5313 0.00000 305 7.5792 0.00000 306 7.5918 0.00000 307 7.6385 0.00000 308 7.6486 0.00000 309 7.7334 0.00000 310 7.8024 0.00000 311 7.8074 0.00000 312 7.8291 0.00000 313 7.8307 0.00000 314 7.8511 0.00000 315 7.8782 0.00000 316 7.9193 0.00000 317 7.9839 0.00000 318 8.0343 0.00000 319 8.0428 0.00000 320 8.0693 0.00000 321 8.1305 0.00000 322 8.1513 0.00000 323 8.1784 0.00000 324 8.1820 0.00000 325 8.2691 0.00000 326 8.2746 0.00000 327 8.2887 0.00000 328 8.3415 0.00000 329 8.3542 0.00000 330 8.3615 0.00000 331 8.3617 0.00000 332 8.4816 0.00000 333 8.5175 0.00000 334 8.5245 0.00000 335 8.5460 0.00000 336 8.5854 0.00000 337 8.5856 0.00000 338 8.6377 0.00000 339 8.6445 0.00000 340 8.6641 0.00000 341 8.6785 0.00000 342 8.7198 0.00000 343 8.7281 0.00000 344 8.7449 0.00000 345 8.8317 0.00000 346 8.8479 0.00000 347 8.8552 0.00000 348 8.8776 0.00000 349 8.9066 0.00000 350 8.9189 0.00000 351 8.9872 0.00000 352 8.9911 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2584 2.00000 2 -28.2584 2.00000 3 -27.9012 2.00000 4 -27.9012 2.00000 5 -27.8198 2.00000 6 -27.8198 2.00000 7 -27.8137 2.00000 8 -27.8137 2.00000 9 -23.5740 2.00000 10 -23.5669 2.00000 11 -23.5107 2.00000 12 -23.5063 2.00000 13 -23.2846 2.00000 14 -23.2781 2.00000 15 -23.2237 2.00000 16 -23.2201 2.00000 17 -20.1263 2.00000 18 -20.0943 2.00000 19 -20.0730 2.00000 20 -20.0237 2.00000 21 -19.9586 2.00000 22 -19.9469 2.00000 23 -19.9259 2.00000 24 -19.9258 2.00000 25 -19.8707 2.00000 26 -19.8666 2.00000 27 -19.8343 2.00000 28 -19.8341 2.00000 29 -19.7378 2.00000 30 -19.7377 2.00000 31 -19.7206 2.00000 32 -19.7123 2.00000 33 -19.6961 2.00000 34 -19.6855 2.00000 35 -19.6836 2.00000 36 -19.6592 2.00000 37 -19.4370 2.00000 38 -19.4195 2.00000 39 -19.3936 2.00000 40 -19.3924 2.00000 41 -19.3451 2.00000 42 -19.3351 2.00000 43 -19.3225 2.00000 44 -19.3220 2.00000 45 -19.2995 2.00000 46 -19.2920 2.00000 47 -19.2534 2.00000 48 -19.2290 2.00000 49 -19.2099 2.00000 50 -19.1816 2.00000 51 -19.1270 2.00000 52 -19.1129 2.00000 53 -19.1076 2.00000 54 -19.0927 2.00000 55 -19.0484 2.00000 56 -19.0462 2.00000 57 -19.0434 2.00000 58 -19.0262 2.00000 59 -18.9889 2.00000 60 -18.9665 2.00000 61 -18.9322 2.00000 62 -18.9073 2.00000 63 -13.5549 2.00000 64 -13.5547 2.00000 65 -13.0066 2.00000 66 -13.0063 2.00000 67 -12.9362 2.00000 68 -12.9359 2.00000 69 -12.8722 2.00000 70 -12.8720 2.00000 71 -11.7589 2.00000 72 -11.7583 2.00000 73 -11.7572 2.00000 74 -11.7569 2.00000 75 -11.7351 2.00000 76 -11.7349 2.00000 77 -11.4343 2.00000 78 -11.4342 2.00000 79 -11.4074 2.00000 80 -11.4072 2.00000 81 -11.3977 2.00000 82 -11.3975 2.00000 83 -11.3886 2.00000 84 -11.3881 2.00000 85 -11.3597 2.00000 86 -11.3596 2.00000 87 -11.3310 2.00000 88 -11.3309 2.00000 89 -11.3050 2.00000 90 -11.3047 2.00000 91 -11.3035 2.00000 92 -11.3033 2.00000 93 -11.2907 2.00000 94 -11.2905 2.00000 95 -9.5777 2.00000 96 -9.3943 2.00000 97 -9.3698 2.00000 98 -9.2985 2.00000 99 -9.2039 2.00000 100 -9.1162 2.00000 101 -9.0922 2.00000 102 -8.9263 2.00000 103 -8.1260 2.00000 104 -8.1050 2.00000 105 -8.0388 2.00000 106 -7.9030 2.00000 107 -7.8926 2.00000 108 -7.8442 2.00000 109 -7.8074 2.00000 110 -7.7658 2.00000 111 -7.7559 2.00000 112 -7.7450 2.00000 113 -7.6941 2.00000 114 -7.6167 2.00000 115 -7.6017 2.00000 116 -7.5839 2.00000 117 -7.5761 2.00000 118 -7.5610 2.00000 119 -7.4822 2.00000 120 -7.4657 2.00000 121 -7.4515 2.00000 122 -7.3552 2.00000 123 -7.3430 2.00000 124 -7.2521 2.00000 125 -7.2475 2.00000 126 -7.1364 2.00000 127 -7.0554 2.00000 128 -7.0338 2.00000 129 -6.9084 2.00000 130 -6.8764 2.00000 131 -6.8426 2.00000 132 -6.8129 2.00000 133 -6.7342 2.00000 134 -6.7094 2.00000 135 -6.7038 2.00000 136 -6.6982 2.00000 137 -6.5435 2.00000 138 -6.5034 2.00000 139 -6.4924 2.00000 140 -6.4844 2.00000 141 -6.4407 2.00000 142 -6.3325 2.00000 143 -6.3222 2.00000 144 -6.3196 2.00000 145 -6.1178 2.00000 146 -6.1050 2.00000 147 -5.9127 2.00000 148 -5.8944 2.00000 149 -5.5177 2.00000 150 -5.4824 2.00000 151 -5.3515 2.00000 152 -5.3462 2.00000 153 -5.1266 2.00000 154 -5.1225 2.00000 155 -5.0647 2.00000 156 -5.0220 2.00000 157 -4.9199 2.00000 158 -4.9045 2.00000 159 -4.7287 2.00000 160 -4.7137 2.00000 161 -4.7082 2.00000 162 -4.6849 2.00000 163 -4.6019 2.00000 164 -4.5937 2.00000 165 -4.4911 2.00000 166 -4.4614 2.00000 167 -4.4283 2.00000 168 -4.3913 2.00000 169 -3.9597 2.00000 170 -3.9486 2.00000 171 -3.8769 2.00000 172 -3.7653 2.00000 173 -3.7564 2.00000 174 -3.7421 2.00000 175 -3.6560 2.00000 176 -3.6310 2.00000 177 -3.5465 2.00000 178 -3.5046 2.00000 179 -3.4963 2.00000 180 -3.4867 2.00000 181 -3.4855 2.00000 182 -3.3896 2.00000 183 -3.3798 2.00000 184 -3.3740 2.00000 185 -3.3523 2.00000 186 -3.3226 2.00000 187 -3.3215 2.00000 188 -3.2881 2.00000 189 -3.2660 2.00000 190 -3.2418 2.00000 191 -3.2294 2.00000 192 -3.2070 2.00000 193 -3.1915 2.00000 194 -3.1010 2.00000 195 -3.0996 2.00000 196 -3.0873 2.00000 197 -3.0359 2.00000 198 -3.0200 2.00000 199 -2.9559 2.00000 200 -2.9514 2.00000 201 -2.8977 2.00000 202 -2.8897 2.00000 203 -2.8242 2.00000 204 -2.8075 2.00000 205 -2.7869 2.00000 206 -2.7602 2.00000 207 -2.7189 2.00000 208 -2.7085 2.00000 209 -2.5665 2.00000 210 -2.5374 2.00000 211 -2.4676 2.00000 212 -2.4400 2.00000 213 -2.4134 2.00000 214 -2.4042 2.00000 215 -2.3770 2.00000 216 -2.3504 2.00000 217 -2.3342 2.00000 218 -2.2232 2.00000 219 -2.2060 2.00000 220 -2.1459 2.00000 221 -2.1186 2.00000 222 -2.1144 2.00000 223 -2.0715 2.00000 224 -1.9808 2.00000 225 -1.9774 2.00000 226 -1.9722 2.00000 227 -1.9644 2.00000 228 -1.9428 2.00000 229 -1.7078 2.00000 230 -1.6859 2.00000 231 -1.6784 2.00000 232 -1.6780 2.00000 233 -1.6717 2.00000 234 -1.6512 2.00000 235 -1.6116 2.00000 236 -1.5782 2.00000 237 -1.5090 2.00000 238 -1.4548 2.00000 239 -1.4524 2.00000 240 -1.3772 2.00000 241 -1.3586 2.00000 242 -1.3372 2.00000 243 -1.3227 2.00000 244 -1.3102 2.00000 245 -1.2944 2.00000 246 -1.2726 2.00000 247 -1.2675 2.00000 248 -1.2246 2.00000 249 -1.1997 2.00000 250 -1.1804 2.00000 251 -1.1666 2.00000 252 -1.1567 2.00000 253 -1.1461 2.00000 254 -1.1338 2.00000 255 -1.1263 2.00000 256 -1.0845 2.00000 257 -1.0770 2.00000 258 -1.0520 2.00000 259 -1.0409 2.00000 260 -1.0371 2.00000 261 -1.0118 2.00000 262 -1.0061 2.00000 263 -0.9965 2.00000 264 -0.9964 2.00000 265 -0.9906 2.00000 266 -0.9753 2.00000 267 -0.9744 2.00000 268 -0.9522 2.00000 269 -0.9152 2.00000 270 -0.9014 2.00000 271 -0.8765 2.00000 272 -0.8713 2.00000 273 -0.8356 2.00000 274 -0.8341 2.00000 275 -0.7923 2.00000 276 -0.7440 2.00000 277 -0.7288 2.00000 278 -0.6776 2.00000 279 -0.5361 2.00000 280 -0.5271 2.00000 281 5.1510 0.00000 282 5.4564 0.00000 283 5.5179 0.00000 284 5.6014 0.00000 285 6.1239 0.00000 286 6.1844 0.00000 287 6.3614 0.00000 288 6.5012 0.00000 289 6.5170 0.00000 290 6.6484 0.00000 291 6.8330 0.00000 292 6.8489 0.00000 293 6.9547 0.00000 294 7.0877 0.00000 295 7.1016 0.00000 296 7.1259 0.00000 297 7.1649 0.00000 298 7.2488 0.00000 299 7.2718 0.00000 300 7.2887 0.00000 301 7.3868 0.00000 302 7.4127 0.00000 303 7.4238 0.00000 304 7.5622 0.00000 305 7.5696 0.00000 306 7.5943 0.00000 307 7.6492 0.00000 308 7.6647 0.00000 309 7.6770 0.00000 310 7.7189 0.00000 311 7.7835 0.00000 312 7.8217 0.00000 313 7.8237 0.00000 314 7.8611 0.00000 315 7.9014 0.00000 316 7.9360 0.00000 317 7.9579 0.00000 318 7.9714 0.00000 319 8.0321 0.00000 320 8.0537 0.00000 321 8.0951 0.00000 322 8.1556 0.00000 323 8.1894 0.00000 324 8.1965 0.00000 325 8.2304 0.00000 326 8.2495 0.00000 327 8.2841 0.00000 328 8.2924 0.00000 329 8.3448 0.00000 330 8.3709 0.00000 331 8.3973 0.00000 332 8.4044 0.00000 333 8.4103 0.00000 334 8.4961 0.00000 335 8.5258 0.00000 336 8.5642 0.00000 337 8.5911 0.00000 338 8.6009 0.00000 339 8.6201 0.00000 340 8.6818 0.00000 341 8.7001 0.00000 342 8.7434 0.00000 343 8.7850 0.00000 344 8.8227 0.00000 345 8.8369 0.00000 346 8.8646 0.00000 347 8.8985 0.00000 348 8.9093 0.00000 349 8.9270 0.00000 350 8.9603 0.00000 351 8.9892 0.00000 352 9.0187 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2584 2.00000 2 -28.2584 2.00000 3 -27.9013 2.00000 4 -27.9012 2.00000 5 -27.8198 2.00000 6 -27.8198 2.00000 7 -27.8137 2.00000 8 -27.8136 2.00000 9 -23.5733 2.00000 10 -23.5676 2.00000 11 -23.5115 2.00000 12 -23.5056 2.00000 13 -23.2850 2.00000 14 -23.2777 2.00000 15 -23.2232 2.00000 16 -23.2205 2.00000 17 -20.1265 2.00000 18 -20.0945 2.00000 19 -20.0727 2.00000 20 -20.0227 2.00000 21 -19.9568 2.00000 22 -19.9479 2.00000 23 -19.9307 2.00000 24 -19.9241 2.00000 25 -19.8675 2.00000 26 -19.8668 2.00000 27 -19.8357 2.00000 28 -19.8344 2.00000 29 -19.7392 2.00000 30 -19.7365 2.00000 31 -19.7223 2.00000 32 -19.7099 2.00000 33 -19.6952 2.00000 34 -19.6877 2.00000 35 -19.6840 2.00000 36 -19.6580 2.00000 37 -19.4353 2.00000 38 -19.4196 2.00000 39 -19.3954 2.00000 40 -19.3924 2.00000 41 -19.3495 2.00000 42 -19.3319 2.00000 43 -19.3237 2.00000 44 -19.3203 2.00000 45 -19.2995 2.00000 46 -19.2912 2.00000 47 -19.2592 2.00000 48 -19.2214 2.00000 49 -19.2071 2.00000 50 -19.1851 2.00000 51 -19.1279 2.00000 52 -19.1132 2.00000 53 -19.1081 2.00000 54 -19.0924 2.00000 55 -19.0494 2.00000 56 -19.0452 2.00000 57 -19.0441 2.00000 58 -19.0254 2.00000 59 -18.9889 2.00000 60 -18.9663 2.00000 61 -18.9322 2.00000 62 -18.9075 2.00000 63 -13.5553 2.00000 64 -13.5543 2.00000 65 -13.0087 2.00000 66 -13.0042 2.00000 67 -12.9370 2.00000 68 -12.9350 2.00000 69 -12.8746 2.00000 70 -12.8697 2.00000 71 -11.7598 2.00000 72 -11.7574 2.00000 73 -11.7571 2.00000 74 -11.7571 2.00000 75 -11.7351 2.00000 76 -11.7348 2.00000 77 -11.4362 2.00000 78 -11.4315 2.00000 79 -11.4064 2.00000 80 -11.4064 2.00000 81 -11.4018 2.00000 82 -11.3986 2.00000 83 -11.3876 2.00000 84 -11.3860 2.00000 85 -11.3606 2.00000 86 -11.3596 2.00000 87 -11.3336 2.00000 88 -11.3285 2.00000 89 -11.3061 2.00000 90 -11.3050 2.00000 91 -11.3035 2.00000 92 -11.3015 2.00000 93 -11.2921 2.00000 94 -11.2893 2.00000 95 -9.5773 2.00000 96 -9.3936 2.00000 97 -9.3690 2.00000 98 -9.2907 2.00000 99 -9.2079 2.00000 100 -9.1197 2.00000 101 -9.0989 2.00000 102 -8.9215 2.00000 103 -8.1273 2.00000 104 -8.1038 2.00000 105 -8.0398 2.00000 106 -7.9128 2.00000 107 -7.8789 2.00000 108 -7.8469 2.00000 109 -7.8063 2.00000 110 -7.7940 2.00000 111 -7.7581 2.00000 112 -7.6992 2.00000 113 -7.6884 2.00000 114 -7.6493 2.00000 115 -7.6163 2.00000 116 -7.5765 2.00000 117 -7.5764 2.00000 118 -7.5218 2.00000 119 -7.4821 2.00000 120 -7.4708 2.00000 121 -7.4510 2.00000 122 -7.3784 2.00000 123 -7.3392 2.00000 124 -7.2711 2.00000 125 -7.2321 2.00000 126 -7.1275 2.00000 127 -7.0551 2.00000 128 -7.0197 2.00000 129 -6.9100 2.00000 130 -6.9010 2.00000 131 -6.8362 2.00000 132 -6.7766 2.00000 133 -6.7694 2.00000 134 -6.7626 2.00000 135 -6.6944 2.00000 136 -6.6662 2.00000 137 -6.5216 2.00000 138 -6.5007 2.00000 139 -6.4929 2.00000 140 -6.4905 2.00000 141 -6.4401 2.00000 142 -6.3455 2.00000 143 -6.3313 2.00000 144 -6.3013 2.00000 145 -6.1310 2.00000 146 -6.0883 2.00000 147 -5.9067 2.00000 148 -5.9060 2.00000 149 -5.5342 2.00000 150 -5.4251 2.00000 151 -5.3877 2.00000 152 -5.3433 2.00000 153 -5.1456 2.00000 154 -5.1102 2.00000 155 -5.0677 2.00000 156 -5.0146 2.00000 157 -4.9806 2.00000 158 -4.8369 2.00000 159 -4.7275 2.00000 160 -4.7079 2.00000 161 -4.7060 2.00000 162 -4.6940 2.00000 163 -4.6408 2.00000 164 -4.5751 2.00000 165 -4.4843 2.00000 166 -4.4688 2.00000 167 -4.4253 2.00000 168 -4.3963 2.00000 169 -3.9600 2.00000 170 -3.9410 2.00000 171 -3.8927 2.00000 172 -3.7768 2.00000 173 -3.7590 2.00000 174 -3.7146 2.00000 175 -3.6432 2.00000 176 -3.6173 2.00000 177 -3.5314 2.00000 178 -3.5272 2.00000 179 -3.5121 2.00000 180 -3.4938 2.00000 181 -3.4632 2.00000 182 -3.4239 2.00000 183 -3.3900 2.00000 184 -3.3570 2.00000 185 -3.3189 2.00000 186 -3.3181 2.00000 187 -3.3146 2.00000 188 -3.2824 2.00000 189 -3.2690 2.00000 190 -3.2423 2.00000 191 -3.2408 2.00000 192 -3.2031 2.00000 193 -3.1923 2.00000 194 -3.1235 2.00000 195 -3.1127 2.00000 196 -3.1003 2.00000 197 -3.0332 2.00000 198 -2.9969 2.00000 199 -2.9692 2.00000 200 -2.9375 2.00000 201 -2.8865 2.00000 202 -2.8823 2.00000 203 -2.8361 2.00000 204 -2.8119 2.00000 205 -2.7879 2.00000 206 -2.7403 2.00000 207 -2.7155 2.00000 208 -2.7024 2.00000 209 -2.6020 2.00000 210 -2.5208 2.00000 211 -2.4603 2.00000 212 -2.4493 2.00000 213 -2.4175 2.00000 214 -2.3851 2.00000 215 -2.3802 2.00000 216 -2.3559 2.00000 217 -2.3363 2.00000 218 -2.2149 2.00000 219 -2.1936 2.00000 220 -2.1592 2.00000 221 -2.1270 2.00000 222 -2.1246 2.00000 223 -2.0737 2.00000 224 -2.0031 2.00000 225 -1.9710 2.00000 226 -1.9624 2.00000 227 -1.9599 2.00000 228 -1.9565 2.00000 229 -1.7044 2.00000 230 -1.6919 2.00000 231 -1.6754 2.00000 232 -1.6725 2.00000 233 -1.6607 2.00000 234 -1.6533 2.00000 235 -1.6032 2.00000 236 -1.5780 2.00000 237 -1.4971 2.00000 238 -1.4575 2.00000 239 -1.4521 2.00000 240 -1.4085 2.00000 241 -1.3546 2.00000 242 -1.3439 2.00000 243 -1.3315 2.00000 244 -1.3314 2.00000 245 -1.3084 2.00000 246 -1.2903 2.00000 247 -1.2318 2.00000 248 -1.2304 2.00000 249 -1.1828 2.00000 250 -1.1762 2.00000 251 -1.1703 2.00000 252 -1.1538 2.00000 253 -1.1260 2.00000 254 -1.1012 2.00000 255 -1.0956 2.00000 256 -1.0820 2.00000 257 -1.0765 2.00000 258 -1.0745 2.00000 259 -1.0686 2.00000 260 -1.0491 2.00000 261 -1.0202 2.00000 262 -1.0177 2.00000 263 -1.0025 2.00000 264 -0.9952 2.00000 265 -0.9895 2.00000 266 -0.9692 2.00000 267 -0.9515 2.00000 268 -0.9293 2.00000 269 -0.9167 2.00000 270 -0.9028 2.00000 271 -0.8870 2.00000 272 -0.8743 2.00000 273 -0.8362 2.00000 274 -0.8322 2.00000 275 -0.8063 2.00000 276 -0.7531 2.00000 277 -0.7228 2.00000 278 -0.6842 2.00000 279 -0.5267 2.00000 280 -0.5261 2.00000 281 5.2399 0.00000 282 5.4683 0.00000 283 5.6783 0.00000 284 5.7142 0.00000 285 5.7916 0.00000 286 5.9314 0.00000 287 6.1067 0.00000 288 6.4329 0.00000 289 6.7377 0.00000 290 6.7585 0.00000 291 6.8932 0.00000 292 7.0019 0.00000 293 7.0180 0.00000 294 7.0815 0.00000 295 7.1041 0.00000 296 7.1515 0.00000 297 7.1817 0.00000 298 7.2147 0.00000 299 7.2543 0.00000 300 7.3427 0.00000 301 7.3962 0.00000 302 7.4759 0.00000 303 7.5257 0.00000 304 7.5335 0.00000 305 7.5537 0.00000 306 7.6197 0.00000 307 7.6523 0.00000 308 7.6681 0.00000 309 7.6757 0.00000 310 7.7747 0.00000 311 7.7796 0.00000 312 7.7961 0.00000 313 7.7981 0.00000 314 7.8748 0.00000 315 7.8892 0.00000 316 7.9199 0.00000 317 7.9572 0.00000 318 7.9844 0.00000 319 8.0066 0.00000 320 8.0331 0.00000 321 8.0631 0.00000 322 8.0932 0.00000 323 8.1213 0.00000 324 8.1793 0.00000 325 8.1881 0.00000 326 8.2113 0.00000 327 8.2338 0.00000 328 8.3014 0.00000 329 8.3488 0.00000 330 8.3879 0.00000 331 8.3908 0.00000 332 8.4345 0.00000 333 8.4685 0.00000 334 8.5183 0.00000 335 8.5271 0.00000 336 8.5537 0.00000 337 8.5959 0.00000 338 8.6056 0.00000 339 8.6262 0.00000 340 8.6269 0.00000 341 8.6829 0.00000 342 8.7001 0.00000 343 8.7128 0.00000 344 8.8109 0.00000 345 8.8135 0.00000 346 8.9045 0.00000 347 8.9261 0.00000 348 8.9440 0.00000 349 8.9846 0.00000 350 8.9937 0.00000 351 9.0165 0.00000 352 9.0256 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.089 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.089 -2.119 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.798 -0.000 -0.000 -16.550 -0.000 -0.000 -0.001 -0.001 -0.000 -16.801 0.000 -0.000 -16.552 0.000 -0.001 -0.001 -0.000 0.000 -16.799 -0.000 0.000 -16.551 -0.000 -0.000 -16.550 -0.000 -0.000 -16.298 -0.000 -0.000 -0.001 -0.001 -0.000 -16.552 0.000 -0.000 -16.300 0.000 -0.001 -0.001 -0.000 0.000 -16.551 -0.000 0.000 -16.299 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.005 0.000 -0.012 -0.021 0.000 0.012 0.021 0.000 0.000 0.001 -0.000 0.000 -0.005 0.206 0.000 0.067 0.004 0.000 -0.058 0.007 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.178 0.000 0.000 -1.179 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.012 0.067 0.000 3.041 -0.047 0.000 -1.069 0.046 0.000 0.000 0.028 -0.014 -0.004 -0.021 0.004 0.000 -0.047 3.233 0.000 0.046 -1.238 0.000 0.000 -0.015 -0.010 -0.011 0.000 0.000 -1.179 0.000 0.000 1.193 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.012 -0.058 0.000 -1.069 0.046 0.000 1.108 -0.046 0.000 0.000 -0.023 0.014 0.004 0.021 0.007 0.000 0.046 -1.238 0.000 -0.046 1.256 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.015 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.014 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.004 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2906817 Edisp (eV): -12.29419 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.44448 1126.44448 1126.44448 Ewald -5132.24728 -8218.01641 -7124.77540 0.00001 -0.00013 384.48293 Hartree 6068.92076 3986.64522 4422.39225 0.00000 -0.00000 271.01548 E(xc) -2508.47074 -2513.26841 -2509.48594 0.00003 0.00000 1.11110 Local -9189.71250 -4244.78010 -5552.41658 0.00025 0.00003 -638.99205 n-local -683.49267 -693.05711 -682.96620 0.00284 -0.00310 -2.43165 augment 156.74671 170.75784 155.52669 -0.00022 0.00009 -0.36119 Kinetic 10175.54997 10400.55599 10178.75197 0.06524 -0.00071 -15.11040 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99574 -14.99470 -13.65926 0.00000 -0.00000 0.44612 ------------------------------------------------------------------------------------- Total -0.25701 0.28681 -0.18798 0.00000 0.00000 0.16035 in kB -0.26862 0.29977 -0.19648 0.00000 0.00000 0.16759 external pressure = -0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.91 direct lattice vectors reciprocal lattice vectors 19.921998575 0.000000000 -0.230577784 0.050252222 -0.062269171 0.004877731 9.960999287 8.029655643 -0.115288892 0.000000000 0.124538342 0.000000000 -0.931185616 0.000000000 9.593425452 0.001207811 0.000000000 0.104355290 length of vectors 19.923332887 12.794927436 9.638512258 0.080165627 0.124538342 0.104362280 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.484E-06 0.550E+02 0.125E+03 -.103E-04 -.554E+02 0.459E+00 0.000E+00 0.348E+00 -.339E-02 0.435E-07 0.145E-03 0.125E+03 -.484E-06 -.550E+02 -.125E+03 0.103E-04 0.554E+02 -.459E+00 0.000E+00 -.348E+00 0.339E-02 -.435E-07 -.145E-03 -.141E+03 -.307E-05 0.617E+02 0.140E+03 0.195E-04 -.619E+02 0.585E+00 -.847E-21 0.241E+00 0.152E-03 -.707E-07 -.884E-03 0.141E+03 0.307E-05 -.617E+02 -.140E+03 -.195E-04 0.619E+02 -.585E+00 0.847E-21 -.241E+00 -.152E-03 0.707E-07 0.884E-03 -.347E+02 -.743E+02 -.641E+02 0.341E+02 0.737E+02 0.646E+02 0.541E+00 0.535E+00 -.387E+00 -.389E-02 0.915E-03 -.228E-02 0.347E+02 -.743E+02 0.641E+02 -.341E+02 0.737E+02 -.646E+02 -.541E+00 0.535E+00 0.387E+00 0.389E-02 0.915E-03 0.228E-02 0.347E+02 0.743E+02 0.641E+02 -.341E+02 -.737E+02 -.646E+02 -.541E+00 -.535E+00 0.387E+00 0.389E-02 -.915E-03 0.228E-02 -.347E+02 0.743E+02 -.641E+02 0.341E+02 -.737E+02 0.646E+02 0.541E+00 -.535E+00 -.387E+00 -.389E-02 -.915E-03 -.228E-02 -.777E-12 0.301E-13 -.223E-11 -.108E-12 -.183E-11 -.899E-13 0.129E-24 0.000E+00 0.103E-24 -.970E-12 0.913E-13 -.644E-12 0.178E-13 -.170E-13 0.182E-13 -.538E-14 0.106E-12 0.206E-13 -.646E-26 0.000E+00 0.000E+00 0.474E-12 -.312E-12 0.297E-11 -.174E-13 -.780E-14 -.797E-14 -.274E-12 0.153E-12 0.453E-14 0.155E-24 0.000E+00 0.000E+00 0.306E-12 -.149E-11 -.650E-12 0.101E-11 0.319E-11 0.227E-11 -.218E-11 -.139E-11 0.209E-12 -.181E-24 0.000E+00 0.000E+00 0.276E-12 0.111E-11 -.197E-12 -.113E+01 0.335E+00 0.126E+01 0.112E+01 -.168E+00 -.161E+01 -.152E-01 -.149E+00 0.340E+00 -.285E-03 0.420E-03 0.682E-03 0.113E+01 0.335E+00 -.126E+01 -.112E+01 -.168E+00 0.161E+01 0.152E-01 -.149E+00 -.340E+00 0.285E-03 0.420E-03 -.682E-03 0.113E+01 -.335E+00 -.126E+01 -.112E+01 0.168E+00 0.161E+01 0.152E-01 0.149E+00 -.340E+00 0.285E-03 -.420E-03 -.682E-03 -.113E+01 -.335E+00 0.126E+01 0.112E+01 0.168E+00 -.161E+01 -.152E-01 0.149E+00 0.340E+00 -.285E-03 -.420E-03 0.682E-03 -.533E+02 0.502E+01 -.640E+01 0.524E+02 -.695E+01 0.691E+01 0.937E+00 0.194E+01 -.547E+00 -.177E-02 0.404E-03 0.198E-02 0.533E+02 0.502E+01 0.640E+01 -.524E+02 -.695E+01 -.691E+01 -.937E+00 0.194E+01 0.547E+00 0.177E-02 0.404E-03 -.198E-02 0.533E+02 -.502E+01 0.640E+01 -.524E+02 0.695E+01 -.691E+01 -.937E+00 -.194E+01 0.547E+00 0.177E-02 -.404E-03 -.198E-02 -.533E+02 -.502E+01 -.640E+01 0.524E+02 0.695E+01 0.691E+01 0.937E+00 -.194E+01 -.547E+00 -.177E-02 -.404E-03 0.198E-02 0.525E+02 -.527E+01 0.128E+02 -.550E+02 0.682E+01 -.127E+02 0.250E+01 -.155E+01 -.107E+00 0.205E-02 0.816E-03 0.102E-02 -.525E+02 -.527E+01 -.128E+02 0.550E+02 0.682E+01 0.127E+02 -.250E+01 -.155E+01 0.107E+00 -.205E-02 0.816E-03 -.102E-02 -.525E+02 0.527E+01 -.128E+02 0.550E+02 -.682E+01 0.127E+02 -.250E+01 0.155E+01 0.107E+00 -.205E-02 -.816E-03 -.102E-02 0.525E+02 0.527E+01 0.128E+02 -.550E+02 -.682E+01 -.127E+02 0.250E+01 0.155E+01 -.107E+00 0.205E-02 -.816E-03 0.102E-02 0.114E+02 -.415E-06 -.557E+02 -.118E+02 0.105E-04 0.560E+02 0.362E+00 -.271E-19 -.228E+00 -.116E-02 -.556E-07 0.594E-02 -.114E+02 0.415E-06 0.557E+02 0.118E+02 -.105E-04 -.560E+02 -.362E+00 0.271E-19 0.228E+00 0.116E-02 0.556E-07 -.594E-02 0.378E+02 -.142E-06 0.745E+02 -.383E+02 0.767E-05 -.749E+02 0.583E+00 0.000E+00 0.437E+00 0.393E-03 -.214E-07 0.561E-02 -.378E+02 0.142E-06 -.745E+02 0.383E+02 -.767E-05 0.749E+02 -.583E+00 0.000E+00 -.437E+00 -.393E-03 0.214E-07 -.561E-02 0.215E+02 -.824E+02 0.307E+02 -.217E+02 0.826E+02 -.311E+02 0.240E+00 -.158E+00 0.408E+00 -.207E-02 0.160E-02 -.282E-03 -.215E+02 -.824E+02 -.307E+02 0.217E+02 0.826E+02 0.311E+02 -.240E+00 -.158E+00 -.408E+00 0.207E-02 0.160E-02 0.282E-03 -.215E+02 0.824E+02 -.307E+02 0.217E+02 -.826E+02 0.311E+02 -.240E+00 0.158E+00 -.408E+00 0.207E-02 -.160E-02 0.282E-03 0.215E+02 0.824E+02 0.307E+02 -.217E+02 -.826E+02 -.311E+02 0.240E+00 0.158E+00 0.408E+00 -.207E-02 -.160E-02 -.282E-03 0.237E+02 -.229E+03 0.100E+03 -.336E+02 0.265E+03 -.121E+03 0.999E+01 -.353E+02 0.204E+02 0.368E-03 -.217E-02 0.159E-02 -.237E+02 -.229E+03 -.100E+03 0.336E+02 0.265E+03 0.121E+03 -.999E+01 -.353E+02 -.204E+02 -.368E-03 -.217E-02 -.159E-02 -.237E+02 0.229E+03 -.100E+03 0.336E+02 -.265E+03 0.121E+03 -.999E+01 0.353E+02 -.204E+02 -.368E-03 0.217E-02 -.159E-02 0.237E+02 0.229E+03 0.100E+03 -.336E+02 -.265E+03 -.121E+03 0.999E+01 0.353E+02 0.204E+02 0.368E-03 0.217E-02 0.159E-02 0.109E+02 0.236E+03 0.113E+03 -.195E+02 -.271E+03 -.135E+03 0.870E+01 0.359E+02 0.223E+02 -.410E-02 -.393E-02 -.659E-03 -.109E+02 0.236E+03 -.113E+03 0.195E+02 -.271E+03 0.135E+03 -.870E+01 0.359E+02 -.223E+02 0.410E-02 -.393E-02 0.659E-03 -.109E+02 -.236E+03 -.113E+03 0.195E+02 0.271E+03 0.135E+03 -.870E+01 -.359E+02 -.223E+02 0.410E-02 0.393E-02 0.659E-03 0.109E+02 -.236E+03 0.113E+03 -.195E+02 0.271E+03 -.135E+03 0.870E+01 -.359E+02 0.223E+02 -.410E-02 0.393E-02 -.659E-03 0.361E+02 0.150E+02 -.234E+03 -.503E+02 -.171E+02 0.275E+03 0.143E+02 0.214E+01 -.411E+02 -.203E-02 0.232E-03 0.172E-02 -.361E+02 0.150E+02 0.234E+03 0.503E+02 -.171E+02 -.275E+03 -.143E+02 0.214E+01 0.411E+02 0.203E-02 0.232E-03 -.172E-02 -.361E+02 -.150E+02 0.234E+03 0.503E+02 0.171E+02 -.275E+03 -.143E+02 -.214E+01 0.411E+02 0.203E-02 -.232E-03 -.172E-02 0.361E+02 -.150E+02 -.234E+03 -.503E+02 0.171E+02 0.275E+03 0.143E+02 -.214E+01 -.411E+02 -.203E-02 -.232E-03 0.172E-02 -.119E+02 -.204E+03 0.983E+02 0.355E+01 0.238E+03 -.115E+03 0.837E+01 -.340E+02 0.163E+02 -.335E-02 0.544E-02 -.669E-03 0.119E+02 -.204E+03 -.983E+02 -.355E+01 0.238E+03 0.115E+03 -.837E+01 -.340E+02 -.163E+02 0.335E-02 0.544E-02 0.669E-03 0.119E+02 0.204E+03 -.983E+02 -.355E+01 -.238E+03 0.115E+03 -.837E+01 0.340E+02 -.163E+02 0.335E-02 -.544E-02 0.669E-03 -.119E+02 0.204E+03 0.983E+02 0.355E+01 -.238E+03 -.115E+03 0.837E+01 0.340E+02 0.163E+02 -.335E-02 -.544E-02 -.669E-03 0.672E+01 0.195E+03 0.103E+03 -.170E+02 -.227E+03 -.119E+03 0.103E+02 0.322E+02 0.161E+02 -.266E-03 0.295E-02 0.321E-04 -.672E+01 0.195E+03 -.103E+03 0.170E+02 -.227E+03 0.119E+03 -.103E+02 0.322E+02 -.161E+02 0.266E-03 0.295E-02 -.320E-04 -.672E+01 -.195E+03 -.103E+03 0.170E+02 0.227E+03 0.119E+03 -.103E+02 -.322E+02 -.161E+02 0.266E-03 -.295E-02 -.321E-04 0.672E+01 -.195E+03 0.103E+03 -.170E+02 0.227E+03 -.119E+03 0.103E+02 -.322E+02 0.161E+02 -.266E-03 -.295E-02 0.320E-04 0.248E+02 -.144E+02 -.225E+03 -.374E+02 0.161E+02 0.263E+03 0.126E+02 -.164E+01 -.388E+02 -.767E-03 0.541E-03 -.286E-02 -.248E+02 -.144E+02 0.225E+03 0.374E+02 0.161E+02 -.263E+03 -.126E+02 -.164E+01 0.388E+02 0.767E-03 0.541E-03 0.286E-02 -.248E+02 0.144E+02 0.225E+03 0.374E+02 -.161E+02 -.263E+03 -.126E+02 0.164E+01 0.388E+02 0.767E-03 -.541E-03 0.286E-02 0.248E+02 0.144E+02 -.225E+03 -.374E+02 -.161E+02 0.263E+03 0.126E+02 0.164E+01 -.388E+02 -.767E-03 -.541E-03 -.286E-02 -.247E+03 -.471E+02 -.122E+02 0.287E+03 0.535E+02 0.162E+02 -.403E+02 -.640E+01 -.392E+01 0.268E-02 0.888E-03 0.133E-02 0.247E+03 -.471E+02 0.122E+02 -.287E+03 0.535E+02 -.162E+02 0.403E+02 -.640E+01 0.392E+01 -.268E-02 0.888E-03 -.133E-02 0.247E+03 0.471E+02 0.122E+02 -.287E+03 -.535E+02 -.162E+02 0.403E+02 0.640E+01 0.392E+01 -.268E-02 -.888E-03 -.133E-02 -.247E+03 0.471E+02 -.122E+02 0.287E+03 -.535E+02 0.162E+02 -.403E+02 0.640E+01 -.392E+01 0.268E-02 -.888E-03 0.133E-02 -.279E+03 0.168E+02 -.223E+01 0.326E+03 -.186E+02 0.326E+01 -.469E+02 0.175E+01 -.104E+01 -.317E-02 0.878E-03 -.772E-03 0.279E+03 0.168E+02 0.223E+01 -.326E+03 -.186E+02 -.326E+01 0.469E+02 0.175E+01 0.104E+01 0.317E-02 0.878E-03 0.772E-03 0.279E+03 -.168E+02 0.223E+01 -.326E+03 0.186E+02 -.326E+01 0.469E+02 -.175E+01 0.104E+01 0.317E-02 -.878E-03 0.772E-03 -.279E+03 -.168E+02 -.223E+01 0.326E+03 0.186E+02 0.326E+01 -.469E+02 -.175E+01 -.104E+01 -.317E-02 -.878E-03 -.772E-03 -.131E+02 0.126E-05 -.124E+03 -.691E+00 0.208E-05 0.918E+02 0.138E+02 0.271E-19 0.325E+02 -.596E-02 0.400E-07 0.369E-02 0.131E+02 -.126E-05 0.124E+03 0.691E+00 -.208E-05 -.918E+02 -.138E+02 -.271E-19 -.325E+02 0.596E-02 -.400E-07 -.369E-02 0.712E+00 0.333E-05 -.110E+03 -.515E+01 -.390E-06 0.775E+02 0.445E+01 0.000E+00 0.329E+02 -.611E-04 0.376E-08 -.799E-03 -.712E+00 -.333E-05 0.110E+03 0.515E+01 0.390E-06 -.775E+02 -.445E+01 0.000E+00 -.329E+02 0.611E-04 -.376E-08 0.799E-03 0.267E+02 0.535E+02 -.102E+01 -.317E+02 -.214E+02 -.906E+01 0.503E+01 -.320E+02 0.101E+02 0.519E-04 0.118E-02 -.225E-03 -.267E+02 0.535E+02 0.102E+01 0.317E+02 -.214E+02 0.906E+01 -.503E+01 -.320E+02 -.101E+02 -.520E-04 0.118E-02 0.225E-03 -.267E+02 -.535E+02 0.102E+01 0.317E+02 0.214E+02 0.906E+01 -.503E+01 0.320E+02 -.101E+02 -.519E-04 -.118E-02 0.225E-03 0.267E+02 -.535E+02 -.102E+01 -.317E+02 0.214E+02 -.906E+01 0.503E+01 0.320E+02 0.101E+02 0.520E-04 -.118E-02 -.225E-03 0.190E+02 -.107E+03 0.157E+03 -.537E+02 0.100E+03 -.175E+03 0.348E+02 0.676E+01 0.186E+02 -.228E-02 0.122E-02 0.105E-02 -.190E+02 -.107E+03 -.157E+03 0.537E+02 0.100E+03 0.175E+03 -.348E+02 0.676E+01 -.186E+02 0.228E-02 0.122E-02 -.105E-02 -.190E+02 0.107E+03 -.157E+03 0.537E+02 -.100E+03 0.175E+03 -.348E+02 -.676E+01 -.186E+02 0.228E-02 -.122E-02 -.105E-02 0.190E+02 0.107E+03 0.157E+03 -.537E+02 -.100E+03 -.175E+03 0.348E+02 -.676E+01 0.186E+02 -.228E-02 -.122E-02 0.105E-02 0.230E+02 0.103E+03 0.121E+03 -.597E+02 -.905E+02 -.124E+03 0.368E+02 -.123E+02 0.330E+01 0.805E-03 0.979E-03 -.327E-02 -.230E+02 0.103E+03 -.121E+03 0.597E+02 -.905E+02 0.124E+03 -.368E+02 -.123E+02 -.330E+01 -.805E-03 0.979E-03 0.327E-02 -.230E+02 -.103E+03 -.121E+03 0.597E+02 0.905E+02 0.124E+03 -.368E+02 0.123E+02 -.330E+01 -.805E-03 -.979E-03 0.327E-02 0.230E+02 -.103E+03 0.121E+03 -.597E+02 0.905E+02 -.124E+03 0.368E+02 0.123E+02 0.330E+01 0.805E-03 -.979E-03 -.327E-02 -.161E+02 0.348E+02 -.290E+02 0.375E+02 -.127E+02 0.422E+02 -.214E+02 -.221E+02 -.132E+02 0.126E-02 -.156E-02 0.289E-02 0.161E+02 0.348E+02 0.290E+02 -.375E+02 -.127E+02 -.422E+02 0.214E+02 -.221E+02 0.132E+02 -.126E-02 -.156E-02 -.289E-02 0.161E+02 -.348E+02 0.290E+02 -.375E+02 0.127E+02 -.422E+02 0.214E+02 0.221E+02 0.132E+02 -.126E-02 0.156E-02 -.289E-02 -.161E+02 -.348E+02 -.290E+02 0.375E+02 0.127E+02 0.422E+02 -.214E+02 0.221E+02 -.132E+02 0.126E-02 0.156E-02 0.289E-02 0.353E+02 -.265E-05 -.527E+02 -.639E+02 -.120E-05 0.298E+02 0.285E+02 0.000E+00 0.229E+02 -.295E-02 0.249E-07 -.305E-02 -.353E+02 0.265E-05 0.527E+02 0.639E+02 0.120E-05 -.298E+02 -.285E+02 0.000E+00 -.229E+02 0.295E-02 -.249E-07 0.305E-02 -.735E+02 -.127E-05 -.375E+02 0.814E+02 0.520E-07 0.390E+02 -.788E+01 0.000E+00 -.146E+01 -.291E-03 -.184E-07 0.295E-03 0.735E+02 0.127E-05 0.375E+02 -.814E+02 -.520E-07 -.390E+02 0.788E+01 0.000E+00 0.146E+01 0.291E-03 0.184E-07 -.295E-03 0.314E+02 0.200E-06 -.944E+02 -.355E+02 0.456E-06 0.102E+03 0.406E+01 0.000E+00 -.745E+01 -.828E-04 -.121E-07 0.219E-04 -.314E+02 -.200E-06 0.944E+02 0.355E+02 -.456E-06 -.102E+03 -.406E+01 0.000E+00 0.745E+01 0.828E-04 0.121E-07 -.219E-04 -.538E+02 0.635E-06 -.390E+02 0.606E+02 0.377E-07 0.419E+02 -.682E+01 -.424E-21 -.280E+01 -.220E-03 0.860E-08 -.135E-03 0.538E+02 -.635E-06 0.390E+02 -.606E+02 -.377E-07 -.419E+02 0.682E+01 0.424E-21 0.280E+01 0.220E-03 -.860E-08 0.135E-03 0.480E+02 -.110E-06 -.901E+02 -.532E+02 0.151E-06 0.968E+02 0.517E+01 0.212E-21 -.668E+01 -.219E-04 0.575E-08 -.157E-03 -.480E+02 0.110E-06 0.901E+02 0.532E+02 -.151E-06 -.968E+02 -.517E+01 -.212E-21 0.668E+01 0.219E-04 -.575E-08 0.157E-03 -.360E+02 0.275E+02 -.490E+02 0.404E+02 -.294E+02 0.542E+02 -.439E+01 0.192E+01 -.518E+01 -.217E-03 0.697E-04 -.574E-03 0.360E+02 0.275E+02 0.490E+02 -.404E+02 -.294E+02 -.542E+02 0.439E+01 0.192E+01 0.518E+01 0.217E-03 0.697E-04 0.574E-03 0.360E+02 -.275E+02 0.490E+02 -.404E+02 0.294E+02 -.542E+02 0.439E+01 -.192E+01 0.518E+01 0.217E-03 -.697E-04 0.574E-03 -.360E+02 -.275E+02 -.490E+02 0.404E+02 0.294E+02 0.542E+02 -.439E+01 -.192E+01 -.518E+01 -.217E-03 -.697E-04 -.574E-03 0.416E+02 0.654E+02 0.192E+02 -.458E+02 -.716E+02 -.210E+02 0.416E+01 0.613E+01 0.184E+01 -.123E-03 0.218E-03 -.442E-04 -.416E+02 0.654E+02 -.192E+02 0.458E+02 -.716E+02 0.210E+02 -.416E+01 0.613E+01 -.184E+01 0.123E-03 0.218E-03 0.442E-04 -.416E+02 -.654E+02 -.192E+02 0.458E+02 0.716E+02 0.210E+02 -.416E+01 -.613E+01 -.184E+01 0.123E-03 -.218E-03 0.442E-04 0.416E+02 -.654E+02 0.192E+02 -.458E+02 0.716E+02 -.210E+02 0.416E+01 -.613E+01 0.184E+01 -.123E-03 -.218E-03 -.442E-04 -.628E+02 -.189E+02 0.463E+02 0.698E+02 0.187E+02 -.499E+02 -.698E+01 0.300E+00 0.352E+01 -.694E-03 0.234E-03 0.177E-03 0.628E+02 -.189E+02 -.463E+02 -.698E+02 0.187E+02 0.499E+02 0.698E+01 0.300E+00 -.352E+01 0.694E-03 0.234E-03 -.177E-03 0.628E+02 0.189E+02 -.463E+02 -.698E+02 -.187E+02 0.499E+02 0.698E+01 -.300E+00 -.352E+01 0.694E-03 -.234E-03 -.177E-03 -.628E+02 0.189E+02 0.463E+02 0.698E+02 -.187E+02 -.499E+02 -.698E+01 -.300E+00 0.352E+01 -.694E-03 -.234E-03 0.177E-03 -.181E+02 -.455E+02 -.243E+02 0.193E+02 0.491E+02 0.312E+02 -.118E+01 -.354E+01 -.692E+01 -.423E-03 0.159E-03 -.142E-03 0.181E+02 -.455E+02 0.243E+02 -.193E+02 0.491E+02 -.312E+02 0.118E+01 -.354E+01 0.692E+01 0.423E-03 0.159E-03 0.142E-03 0.181E+02 0.455E+02 0.243E+02 -.193E+02 -.491E+02 -.312E+02 0.118E+01 0.354E+01 0.692E+01 0.423E-03 -.159E-03 0.142E-03 -.181E+02 0.455E+02 -.243E+02 0.193E+02 -.491E+02 0.312E+02 -.118E+01 0.354E+01 -.692E+01 -.423E-03 -.159E-03 -.142E-03 -.525E+02 0.272E+02 0.663E+02 0.581E+02 -.277E+02 -.725E+02 -.560E+01 0.449E+00 0.625E+01 -.289E-03 0.527E-04 0.336E-04 0.525E+02 0.272E+02 -.663E+02 -.581E+02 -.277E+02 0.725E+02 0.560E+01 0.449E+00 -.625E+01 0.289E-03 0.527E-04 -.336E-04 0.525E+02 -.272E+02 -.663E+02 -.581E+02 0.277E+02 0.725E+02 0.560E+01 -.449E+00 -.625E+01 0.289E-03 -.527E-04 -.336E-04 -.525E+02 -.272E+02 0.663E+02 0.581E+02 0.277E+02 -.725E+02 -.560E+01 -.449E+00 0.625E+01 -.289E-03 -.527E-04 0.336E-04 -.312E+02 0.496E+02 -.228E+02 0.340E+02 -.535E+02 0.292E+02 -.272E+01 0.393E+01 -.636E+01 -.138E-03 -.194E-04 -.407E-03 0.312E+02 0.496E+02 0.228E+02 -.340E+02 -.535E+02 -.292E+02 0.272E+01 0.393E+01 0.636E+01 0.138E-03 -.194E-04 0.407E-03 0.312E+02 -.496E+02 0.228E+02 -.340E+02 0.535E+02 -.292E+02 0.272E+01 -.393E+01 0.636E+01 0.138E-03 0.194E-04 0.407E-03 -.312E+02 -.496E+02 -.228E+02 0.340E+02 0.535E+02 0.292E+02 -.272E+01 -.393E+01 -.636E+01 -.138E-03 0.194E-04 -.407E-03 -.299E+01 0.801E+02 -.255E+01 0.374E+01 -.878E+02 0.190E+01 -.777E+00 0.767E+01 0.644E+00 0.163E-03 -.120E-03 0.392E-03 0.299E+01 0.801E+02 0.255E+01 -.374E+01 -.878E+02 -.190E+01 0.777E+00 0.767E+01 -.644E+00 -.163E-03 -.120E-03 -.392E-03 0.299E+01 -.801E+02 0.255E+01 -.374E+01 0.878E+02 -.190E+01 0.777E+00 -.767E+01 -.644E+00 -.163E-03 0.120E-03 -.392E-03 -.299E+01 -.801E+02 -.255E+01 0.374E+01 0.878E+02 0.190E+01 -.777E+00 -.767E+01 0.644E+00 0.163E-03 0.120E-03 0.392E-03 0.468E+02 -.105E+02 0.215E+02 -.536E+02 0.122E+02 -.253E+02 0.678E+01 -.179E+01 0.383E+01 -.292E-03 0.117E-03 0.299E-03 -.468E+02 -.105E+02 -.215E+02 0.536E+02 0.122E+02 0.253E+02 -.678E+01 -.179E+01 -.383E+01 0.292E-03 0.117E-03 -.299E-03 -.468E+02 0.105E+02 -.215E+02 0.536E+02 -.122E+02 0.253E+02 -.678E+01 0.179E+01 -.383E+01 0.292E-03 -.117E-03 -.299E-03 0.468E+02 0.105E+02 0.215E+02 -.536E+02 -.122E+02 -.253E+02 0.678E+01 0.179E+01 0.383E+01 -.292E-03 -.117E-03 0.299E-03 -.593E+02 -.756E-06 0.159E+02 0.664E+02 -.128E-05 -.184E+02 -.707E+01 0.000E+00 0.249E+01 -.940E-03 0.169E-07 -.191E-03 0.593E+02 0.756E-06 -.159E+02 -.664E+02 0.128E-05 0.184E+02 0.707E+01 0.000E+00 -.249E+01 0.940E-03 -.169E-07 0.191E-03 0.131E+02 -.469E-07 -.802E+02 -.135E+02 -.115E-06 0.884E+02 0.378E+00 0.424E-21 -.814E+01 -.570E-03 0.636E-08 -.182E-03 -.131E+02 0.469E-07 0.802E+02 0.135E+02 0.115E-06 -.884E+02 -.378E+00 -.424E-21 0.814E+01 0.570E-03 -.636E-08 0.182E-03 ----------------------------------------------------------------------------------------------- -.302E-10 -.102E-09 0.101E-09 -.764E-13 -.178E-13 -.369E-12 -.133E-13 -.355E-14 0.178E-13 -.295E-11 0.124E-10 0.255E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44489 -0.00000 3.86933 -0.008131 -0.000000 -0.007863 5.54593 -0.00000 5.49352 0.008131 -0.000000 0.007863 2.93539 -0.00000 8.89957 -0.004108 -0.000000 0.001965 16.05542 -0.00000 0.46327 0.004108 -0.000000 -0.001965 23.03199 4.93547 7.79809 -0.006511 -0.001065 -0.003643 15.88082 4.93547 1.33418 0.006511 -0.001065 0.003643 5.91982 3.09419 1.44947 0.006511 0.001065 0.003643 13.07099 3.09419 7.91338 -0.006511 0.001065 -0.003643 9.49541 -0.00000 4.68142 0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.51491 4.01483 4.73907 0.000000 -0.000000 0.000000 14.47591 4.01483 4.62378 0.000000 -0.000000 0.000000 19.72973 4.01626 2.13651 -0.022514 -0.002798 0.001764 19.18309 4.01626 6.99576 0.022514 -0.002798 -0.001764 9.22209 4.01340 7.11105 0.022514 0.002798 -0.001764 9.76873 4.01340 2.25179 -0.022514 0.002798 0.001764 21.35431 5.27528 4.71745 0.001882 0.006591 -0.017119 17.55850 5.27528 4.41482 -0.001882 0.006591 0.017119 7.59750 2.75437 4.53011 -0.001882 -0.006591 0.017119 11.39331 2.75437 4.83274 0.001882 -0.006591 -0.017119 17.05961 2.75326 9.27224 -0.007097 -0.004631 0.002843 21.85320 2.75326 -0.13997 0.007097 -0.004631 -0.002843 11.89220 5.27640 -0.02468 0.007097 0.004631 -0.002843 7.09862 5.27640 9.38753 -0.007097 0.004631 0.002843 3.91095 -0.00000 2.56136 -0.006988 -0.000000 0.007143 15.07986 -0.00000 6.80149 0.006988 -0.000000 -0.007143 2.27375 -0.00000 5.80738 -0.017374 -0.000000 0.001260 16.71706 -0.00000 3.55547 0.017374 -0.000000 -0.001260 23.44733 6.23449 1.00636 0.005731 0.002352 0.005243 15.46549 6.23449 8.12591 -0.005731 0.002352 -0.005243 5.50449 1.79516 8.24120 -0.005731 -0.002352 -0.005243 13.48633 1.79516 1.12165 0.005731 -0.002352 0.005243 20.45955 3.86338 8.58059 -0.007749 0.022695 -0.001805 18.45326 3.86338 0.55168 0.007749 0.022695 0.001805 8.49227 4.16628 0.66696 0.007749 -0.022695 0.001805 10.49855 4.16628 8.69588 -0.007749 -0.022695 -0.001805 20.94727 4.16962 3.82181 -0.002128 -0.005237 0.001614 17.96554 4.16962 5.31046 0.002128 -0.005237 -0.001614 8.00454 3.86003 5.42575 0.002128 0.005237 -0.001614 10.98627 3.86003 3.93709 -0.002128 0.005237 0.001614 20.77375 5.08515 6.06143 0.010164 0.011771 -0.013460 18.13906 5.08515 3.07084 -0.010164 0.011771 0.013460 8.17806 2.94450 3.18613 -0.010164 -0.011771 0.013460 10.81275 2.94450 6.17672 0.010164 -0.011771 -0.013460 20.91009 6.59037 4.13179 -0.016534 0.012937 -0.001968 18.00272 6.59037 5.00048 0.016534 0.012937 0.001968 8.04172 1.43928 5.11577 0.016534 -0.012937 0.001968 10.94910 1.43928 4.24708 -0.016534 -0.012937 -0.001968 20.40499 1.45221 8.87793 -0.015462 -0.019414 0.007717 18.50782 1.45221 0.25434 0.015462 -0.019414 -0.007717 8.54682 6.57745 0.36963 0.015462 0.019414 -0.007717 10.44399 6.57745 8.99321 -0.015462 0.019414 0.007717 21.31573 2.95550 1.23743 0.014334 0.000709 -0.002005 17.59708 2.95550 7.89484 -0.014334 0.000709 0.002005 7.63608 5.07416 8.01013 -0.014334 -0.000709 0.002005 11.35473 5.07416 1.35272 0.014334 -0.000709 -0.002005 22.84183 5.34800 4.81816 -0.002719 -0.012605 0.007266 16.07098 5.34800 4.31411 0.002719 -0.012605 -0.007266 6.10998 2.68165 4.42940 0.002719 0.012605 -0.007266 12.88083 2.68165 4.93345 -0.002719 0.012605 0.007266 3.40140 2.69503 0.10996 -0.002960 0.009740 0.013362 15.58941 2.69503 9.25288 0.002960 0.009740 -0.013362 25.55041 5.33462 9.13760 0.002960 -0.009740 -0.013362 13.36240 5.33462 -0.00533 -0.002960 -0.009740 0.013362 0.74561 -0.00000 1.93464 -0.013234 -0.000000 0.007395 18.24521 -0.00000 7.42820 0.013234 -0.000000 -0.007395 10.01276 -0.00000 6.64539 0.013647 -0.000000 0.005632 8.97805 -0.00000 2.71746 -0.013647 -0.000000 -0.005632 3.65539 2.74779 6.13238 0.015057 -0.028577 0.006261 15.33542 2.74779 3.23047 -0.015057 -0.028577 -0.006261 25.29642 5.28186 3.11518 -0.015057 0.028577 -0.006261 13.61639 5.28186 6.01709 0.015057 0.028577 0.006261 20.45241 5.84115 1.48755 -0.006764 0.000730 -0.012557 18.46041 5.84115 7.64472 0.006764 0.000730 0.012557 8.49941 2.18851 7.76001 0.006764 -0.000730 0.012557 10.49141 2.18851 1.60284 -0.006764 -0.000730 -0.012557 19.85516 2.19794 6.23341 -0.013587 -0.004941 -0.015175 19.05765 2.19794 2.89886 0.013587 -0.004941 0.015175 9.09665 5.83172 3.01415 0.013587 0.004941 0.015175 9.89416 5.83172 6.34870 -0.013587 0.004941 -0.015175 3.61051 2.99920 3.19919 -0.001795 -0.003743 -0.002447 15.38030 2.99920 6.16366 0.001795 -0.003743 0.002447 25.34130 5.03046 6.04837 0.001795 0.003743 0.002447 13.57151 5.03046 3.08390 -0.001795 0.003743 -0.002447 12.29539 -0.00000 7.92183 0.006561 -0.000000 0.000619 6.69542 -0.00000 1.44101 -0.006561 -0.000000 -0.000619 1.70962 -0.00000 2.12948 -0.011917 -0.000000 -0.009673 17.28120 -0.00000 7.23337 0.011917 -0.000000 0.009673 0.29272 -0.00000 2.79401 0.008262 -0.000000 0.013950 18.69810 -0.00000 6.56884 -0.008262 -0.000000 -0.013950 10.93114 -0.00000 7.03920 0.002369 -0.000000 0.007244 8.05967 -0.00000 2.32364 -0.002369 -0.000000 -0.007244 9.42202 -0.00000 7.41675 -0.001927 -0.000000 -0.004330 9.56879 -0.00000 1.94610 0.001927 -0.000000 0.004330 4.27639 2.45186 6.86675 -0.009726 0.001990 -0.007031 14.71442 2.45186 2.49610 0.009726 0.001990 0.007031 24.67542 5.57780 2.38081 0.009726 -0.001990 0.007031 14.23739 5.57780 6.75146 -0.009726 -0.001990 -0.007031 3.12724 1.93940 5.90289 0.009259 0.010259 0.005226 15.86357 1.93940 3.45995 -0.009259 0.010259 -0.005226 25.82457 6.09026 3.34467 -0.009259 -0.010259 -0.005226 13.08824 6.09026 5.78760 0.009259 -0.010259 0.005226 21.34628 5.80614 1.06507 0.008171 0.007556 0.000975 17.56653 5.80614 8.06720 -0.008171 0.007556 -0.000975 7.60553 2.22352 8.18249 -0.008171 -0.007556 -0.000975 11.38528 2.22352 1.18036 0.008171 -0.007556 0.000975 20.62336 6.28262 2.35509 0.007631 0.006906 -0.000317 18.28945 6.28262 6.77718 -0.007631 0.006906 0.000317 8.32845 1.74704 6.89247 -0.007631 -0.006906 0.000317 10.66236 1.74704 2.47038 0.007631 -0.006906 -0.000317 20.52176 2.14206 5.52476 0.007770 0.008374 -0.005540 18.39106 2.14206 3.60751 -0.007770 0.008374 0.005540 8.43006 5.88760 3.72280 -0.007770 -0.008374 0.005540 10.56076 5.88760 5.64005 0.007770 -0.008374 -0.005540 20.21653 1.70814 7.01061 0.009061 -0.009103 -0.007002 18.69628 1.70814 2.12166 -0.009061 -0.009103 0.007002 8.73528 6.32152 2.23695 -0.009061 0.009103 0.007002 10.25553 6.32152 7.12590 0.009061 0.009103 -0.007002 3.70121 2.01778 3.11078 -0.004423 0.002167 0.007719 15.28960 2.01778 6.25207 0.004423 0.002167 -0.007719 25.25060 6.01188 6.13678 0.004423 -0.002167 -0.007719 13.66221 6.01188 2.99549 -0.004423 -0.002167 0.007719 22.69290 3.20726 2.49341 0.003308 0.003444 0.004706 16.21991 3.20726 6.63886 -0.003308 0.003444 -0.004706 6.25891 4.82239 6.75415 -0.003308 -0.003444 -0.004706 12.73190 4.82239 2.60870 0.003308 -0.003444 0.004706 13.24123 -0.00000 7.62093 -0.001423 -0.000000 -0.011041 5.74959 -0.00000 1.74192 0.001423 -0.000000 0.011041 12.27747 -0.00000 8.90261 -0.017145 -0.000000 -0.006347 6.71334 -0.00000 0.46023 0.017145 -0.000000 0.006347 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8490255311 eV energy without entropy= -689.8490255311 energy(sigma->0) = -689.84902553 d Force = 0.6929631E-03[ 0.380E-03, 0.101E-02] d Energy = 0.7917884E-03-0.988E-04 d Force =-0.3293287E+00[-0.329E+00,-0.329E+00] d Ewald = 0.5105413E+00-0.840E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000792 1 .order -0.000752 -0.001073 -0.000432 (g-gl).g = 0.294E-02 g.g = 0.299E-02 gl.gl = 0.494E-02 g(Force) = 0.291E-02 g(Stress)= 0.868E-04 ortho = 0.106E-03 gamma = 0.59475 trial = 0.35104 opt step = 0.58722 (harmonic = 0.58722) maximal distance =0.00524977 next E = -689.849131 (d E = -0.00090) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1007203E-02 (-0.1136919E-01) number of electron 560.0000006 magnetization augmentation part 35.0820475 magnetization free energy = -0.677553835978E+03 energy without entropy= -0.677553835978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2157089E-03 (-0.2656894E-03) number of electron 560.0000006 magnetization augmentation part 35.0843790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0259 1.0259 free energy = -0.677554051687E+03 energy without entropy= -0.677554051687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1585360E-04 (-0.6222287E-05) number of electron 560.0000006 magnetization augmentation part 35.0851898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5522 1.0335 2.0709 free energy = -0.677554035833E+03 energy without entropy= -0.677554035833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.2053806E-05 (-0.3034640E-05) number of electron 560.0000006 magnetization augmentation part 35.0851898 magnetization free energy = -0.677554033779E+03 energy without entropy= -0.677554033779E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5418 2 -35.5418 3 -35.1654 4 -35.1654 5 -35.0897 6 -35.0897 7 -35.0897 8 -35.0897 9 -39.1737 10 -39.2135 11 -39.0912 12 -39.0912 13 -39.0802 14 -39.0802 15 -39.0802 16 -39.0802 17 -95.1591 18 -95.1591 19 -95.1591 20 -95.1591 21 -94.8786 22 -94.8786 23 -94.8786 24 -94.8786 25 -93.9013 26 -93.9013 27 -93.3638 28 -93.3638 29 -93.2630 30 -93.2630 31 -93.2630 32 -93.2630 33 -74.4430 34 -74.4430 35 -74.4430 36 -74.4430 37 -74.6520 38 -74.6520 39 -74.6520 40 -74.6520 41 -74.6468 42 -74.6468 43 -74.6468 44 -74.6468 45 -74.8353 46 -74.8353 47 -74.8353 48 -74.8353 49 -74.6195 50 -74.6196 51 -74.6195 52 -74.6196 53 -74.5416 54 -74.5416 55 -74.5416 56 -74.5416 57 -74.7287 58 -74.7287 59 -74.7287 60 -74.7287 61 -74.2036 62 -74.2036 63 -74.2036 64 -74.2036 65 -75.2421 66 -75.2421 67 -74.9349 68 -74.9349 69 -75.1309 70 -75.1309 71 -75.1309 72 -75.1309 73 -74.8889 74 -74.8889 75 -74.8889 76 -74.8889 77 -75.3558 78 -75.3558 79 -75.3558 80 -75.3558 81 -75.1647 82 -75.1647 83 -75.1647 84 -75.1647 85 -75.0950 86 -75.0950 87 -38.7591 88 -38.7591 89 -39.1469 90 -39.1469 91 -38.0794 92 -38.0794 93 -39.0097 94 -39.0097 95 -38.2741 96 -38.2741 97 -38.2741 98 -38.2741 99 -38.5901 100 -38.5901 101 -38.5901 102 -38.5901 103 -38.2766 104 -38.2766 105 -38.2766 106 -38.2766 107 -38.5294 108 -38.5294 109 -38.5294 110 -38.5294 111 -39.1166 112 -39.1166 113 -39.1166 114 -39.1166 115 -38.8016 116 -38.8016 117 -38.8016 118 -38.8016 119 -38.6535 120 -38.6535 121 -38.6535 122 -38.6535 123 -38.5108 124 -38.5108 125 -38.5108 126 -38.5108 127 -38.5975 128 -38.5975 129 -38.7713 130 -38.7713 E-fermi : -0.2860 XC(G=0): -8.5143 alpha+bet : -7.6862 Fermi energy: -0.2860390179 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2576 2.00000 2 -28.2576 2.00000 3 -27.8991 2.00000 4 -27.8990 2.00000 5 -27.8183 2.00000 6 -27.8183 2.00000 7 -27.8122 2.00000 8 -27.8121 2.00000 9 -23.5741 2.00000 10 -23.5655 2.00000 11 -23.5092 2.00000 12 -23.5063 2.00000 13 -23.2862 2.00000 14 -23.2805 2.00000 15 -23.2262 2.00000 16 -23.2218 2.00000 17 -20.1221 2.00000 18 -20.0991 2.00000 19 -20.0597 2.00000 20 -20.0392 2.00000 21 -19.9638 2.00000 22 -19.9423 2.00000 23 -19.9264 2.00000 24 -19.9232 2.00000 25 -19.8785 2.00000 26 -19.8595 2.00000 27 -19.8328 2.00000 28 -19.8318 2.00000 29 -19.7377 2.00000 30 -19.7341 2.00000 31 -19.7127 2.00000 32 -19.7057 2.00000 33 -19.6987 2.00000 34 -19.6840 2.00000 35 -19.6756 2.00000 36 -19.6721 2.00000 37 -19.4436 2.00000 38 -19.4163 2.00000 39 -19.3923 2.00000 40 -19.3921 2.00000 41 -19.3400 2.00000 42 -19.3371 2.00000 43 -19.3238 2.00000 44 -19.3214 2.00000 45 -19.3010 2.00000 46 -19.2980 2.00000 47 -19.2463 2.00000 48 -19.2349 2.00000 49 -19.2141 2.00000 50 -19.1720 2.00000 51 -19.1302 2.00000 52 -19.1110 2.00000 53 -19.1067 2.00000 54 -19.0933 2.00000 55 -19.0492 2.00000 56 -19.0465 2.00000 57 -19.0464 2.00000 58 -19.0291 2.00000 59 -18.9861 2.00000 60 -18.9649 2.00000 61 -18.9292 2.00000 62 -18.9050 2.00000 63 -13.5522 2.00000 64 -13.5509 2.00000 65 -13.0076 2.00000 66 -13.0022 2.00000 67 -12.9440 2.00000 68 -12.9415 2.00000 69 -12.8743 2.00000 70 -12.8713 2.00000 71 -11.7585 2.00000 72 -11.7567 2.00000 73 -11.7557 2.00000 74 -11.7556 2.00000 75 -11.7323 2.00000 76 -11.7321 2.00000 77 -11.4340 2.00000 78 -11.4288 2.00000 79 -11.4043 2.00000 80 -11.4041 2.00000 81 -11.3986 2.00000 82 -11.3971 2.00000 83 -11.3843 2.00000 84 -11.3837 2.00000 85 -11.3593 2.00000 86 -11.3573 2.00000 87 -11.3316 2.00000 88 -11.3275 2.00000 89 -11.3052 2.00000 90 -11.3024 2.00000 91 -11.3019 2.00000 92 -11.3002 2.00000 93 -11.2903 2.00000 94 -11.2881 2.00000 95 -9.6222 2.00000 96 -9.4558 2.00000 97 -9.4164 2.00000 98 -9.2660 2.00000 99 -9.2523 2.00000 100 -9.0326 2.00000 101 -9.0219 2.00000 102 -8.8716 2.00000 103 -8.1704 2.00000 104 -8.0455 2.00000 105 -7.9596 2.00000 106 -7.8994 2.00000 107 -7.8970 2.00000 108 -7.8661 2.00000 109 -7.8028 2.00000 110 -7.7850 2.00000 111 -7.7749 2.00000 112 -7.6912 2.00000 113 -7.6806 2.00000 114 -7.6476 2.00000 115 -7.6321 2.00000 116 -7.6127 2.00000 117 -7.5680 2.00000 118 -7.5413 2.00000 119 -7.4932 2.00000 120 -7.4868 2.00000 121 -7.4383 2.00000 122 -7.3558 2.00000 123 -7.3456 2.00000 124 -7.2422 2.00000 125 -7.1613 2.00000 126 -7.1566 2.00000 127 -7.1268 2.00000 128 -7.0444 2.00000 129 -6.9432 2.00000 130 -6.9023 2.00000 131 -6.8080 2.00000 132 -6.8004 2.00000 133 -6.7654 2.00000 134 -6.7481 2.00000 135 -6.7038 2.00000 136 -6.6645 2.00000 137 -6.5530 2.00000 138 -6.5424 2.00000 139 -6.5420 2.00000 140 -6.4243 2.00000 141 -6.4036 2.00000 142 -6.3992 2.00000 143 -6.2753 2.00000 144 -6.2676 2.00000 145 -6.1152 2.00000 146 -6.1116 2.00000 147 -5.9256 2.00000 148 -5.8854 2.00000 149 -5.5328 2.00000 150 -5.4966 2.00000 151 -5.3631 2.00000 152 -5.3463 2.00000 153 -5.1320 2.00000 154 -5.0833 2.00000 155 -5.0667 2.00000 156 -5.0125 2.00000 157 -5.0067 2.00000 158 -4.8451 2.00000 159 -4.7506 2.00000 160 -4.7351 2.00000 161 -4.7259 2.00000 162 -4.6196 2.00000 163 -4.6166 2.00000 164 -4.5691 2.00000 165 -4.5168 2.00000 166 -4.4866 2.00000 167 -4.3339 2.00000 168 -4.3198 2.00000 169 -3.9699 2.00000 170 -3.8843 2.00000 171 -3.8537 2.00000 172 -3.8149 2.00000 173 -3.7822 2.00000 174 -3.7568 2.00000 175 -3.6818 2.00000 176 -3.6544 2.00000 177 -3.6426 2.00000 178 -3.6057 2.00000 179 -3.5676 2.00000 180 -3.5184 2.00000 181 -3.4310 2.00000 182 -3.4220 2.00000 183 -3.4181 2.00000 184 -3.3991 2.00000 185 -3.3644 2.00000 186 -3.3456 2.00000 187 -3.3200 2.00000 188 -3.2909 2.00000 189 -3.2870 2.00000 190 -3.2615 2.00000 191 -3.2041 2.00000 192 -3.1621 2.00000 193 -3.1444 2.00000 194 -3.1192 2.00000 195 -3.0851 2.00000 196 -3.0115 2.00000 197 -3.0051 2.00000 198 -2.9908 2.00000 199 -2.9720 2.00000 200 -2.9166 2.00000 201 -2.9038 2.00000 202 -2.8278 2.00000 203 -2.7709 2.00000 204 -2.7610 2.00000 205 -2.7525 2.00000 206 -2.7191 2.00000 207 -2.7040 2.00000 208 -2.6881 2.00000 209 -2.5759 2.00000 210 -2.5593 2.00000 211 -2.4705 2.00000 212 -2.4410 2.00000 213 -2.4369 2.00000 214 -2.4232 2.00000 215 -2.3612 2.00000 216 -2.3521 2.00000 217 -2.3471 2.00000 218 -2.2807 2.00000 219 -2.2644 2.00000 220 -2.1889 2.00000 221 -2.1179 2.00000 222 -2.1096 2.00000 223 -2.1029 2.00000 224 -1.9724 2.00000 225 -1.9709 2.00000 226 -1.9582 2.00000 227 -1.9430 2.00000 228 -1.9246 2.00000 229 -1.7168 2.00000 230 -1.7167 2.00000 231 -1.7135 2.00000 232 -1.6941 2.00000 233 -1.6610 2.00000 234 -1.6564 2.00000 235 -1.5979 2.00000 236 -1.5607 2.00000 237 -1.4651 2.00000 238 -1.4594 2.00000 239 -1.4502 2.00000 240 -1.3789 2.00000 241 -1.3459 2.00000 242 -1.3415 2.00000 243 -1.3315 2.00000 244 -1.3278 2.00000 245 -1.3007 2.00000 246 -1.2549 2.00000 247 -1.2505 2.00000 248 -1.2297 2.00000 249 -1.2258 2.00000 250 -1.2031 2.00000 251 -1.1656 2.00000 252 -1.1378 2.00000 253 -1.1335 2.00000 254 -1.1069 2.00000 255 -1.1050 2.00000 256 -1.0906 2.00000 257 -1.0724 2.00000 258 -1.0649 2.00000 259 -1.0487 2.00000 260 -1.0382 2.00000 261 -1.0203 2.00000 262 -1.0178 2.00000 263 -1.0090 2.00000 264 -1.0061 2.00000 265 -1.0008 2.00000 266 -0.9853 2.00000 267 -0.9326 2.00000 268 -0.9273 2.00000 269 -0.9017 2.00000 270 -0.8825 2.00000 271 -0.8401 2.00000 272 -0.8399 2.00000 273 -0.8376 2.00000 274 -0.8105 2.00000 275 -0.7344 2.00000 276 -0.7294 2.00000 277 -0.7293 2.00000 278 -0.7225 2.00000 279 -0.5304 2.00000 280 -0.5199 2.00000 281 4.4188 0.00000 282 5.5463 0.00000 283 5.7317 0.00000 284 6.0371 0.00000 285 6.1538 0.00000 286 6.3179 0.00000 287 6.3738 0.00000 288 6.4369 0.00000 289 6.5852 0.00000 290 6.6739 0.00000 291 6.7879 0.00000 292 6.8768 0.00000 293 6.9449 0.00000 294 6.9677 0.00000 295 7.1121 0.00000 296 7.1254 0.00000 297 7.1569 0.00000 298 7.2165 0.00000 299 7.3597 0.00000 300 7.4386 0.00000 301 7.4393 0.00000 302 7.4525 0.00000 303 7.5359 0.00000 304 7.5428 0.00000 305 7.5541 0.00000 306 7.5848 0.00000 307 7.5866 0.00000 308 7.6839 0.00000 309 7.7257 0.00000 310 7.7459 0.00000 311 7.7873 0.00000 312 7.7918 0.00000 313 7.8105 0.00000 314 7.9005 0.00000 315 7.9035 0.00000 316 7.9129 0.00000 317 7.9565 0.00000 318 7.9583 0.00000 319 7.9871 0.00000 320 8.0313 0.00000 321 8.0368 0.00000 322 8.0728 0.00000 323 8.1084 0.00000 324 8.1739 0.00000 325 8.2223 0.00000 326 8.2302 0.00000 327 8.2311 0.00000 328 8.2596 0.00000 329 8.3305 0.00000 330 8.3653 0.00000 331 8.4105 0.00000 332 8.4572 0.00000 333 8.4589 0.00000 334 8.4651 0.00000 335 8.4853 0.00000 336 8.5341 0.00000 337 8.5486 0.00000 338 8.5689 0.00000 339 8.6723 0.00000 340 8.6882 0.00000 341 8.6924 0.00000 342 8.7205 0.00000 343 8.7293 0.00000 344 8.7558 0.00000 345 8.7694 0.00000 346 8.8220 0.00000 347 8.8548 0.00000 348 8.8917 0.00000 349 8.9151 0.00000 350 8.9919 0.00000 351 8.9979 0.00000 352 9.0058 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2576 2.00000 2 -28.2576 2.00000 3 -27.8991 2.00000 4 -27.8991 2.00000 5 -27.8183 2.00000 6 -27.8183 2.00000 7 -27.8121 2.00000 8 -27.8121 2.00000 9 -23.5734 2.00000 10 -23.5663 2.00000 11 -23.5099 2.00000 12 -23.5055 2.00000 13 -23.2866 2.00000 14 -23.2801 2.00000 15 -23.2258 2.00000 16 -23.2222 2.00000 17 -20.1220 2.00000 18 -20.0986 2.00000 19 -20.0599 2.00000 20 -20.0403 2.00000 21 -19.9618 2.00000 22 -19.9410 2.00000 23 -19.9267 2.00000 24 -19.9246 2.00000 25 -19.8791 2.00000 26 -19.8597 2.00000 27 -19.8332 2.00000 28 -19.8321 2.00000 29 -19.7361 2.00000 30 -19.7354 2.00000 31 -19.7160 2.00000 32 -19.7030 2.00000 33 -19.6968 2.00000 34 -19.6832 2.00000 35 -19.6796 2.00000 36 -19.6700 2.00000 37 -19.4420 2.00000 38 -19.4166 2.00000 39 -19.3938 2.00000 40 -19.3929 2.00000 41 -19.3435 2.00000 42 -19.3340 2.00000 43 -19.3234 2.00000 44 -19.3221 2.00000 45 -19.3014 2.00000 46 -19.2954 2.00000 47 -19.2532 2.00000 48 -19.2314 2.00000 49 -19.2065 2.00000 50 -19.1775 2.00000 51 -19.1291 2.00000 52 -19.1111 2.00000 53 -19.1064 2.00000 54 -19.0942 2.00000 55 -19.0490 2.00000 56 -19.0468 2.00000 57 -19.0467 2.00000 58 -19.0285 2.00000 59 -18.9861 2.00000 60 -18.9647 2.00000 61 -18.9292 2.00000 62 -18.9052 2.00000 63 -13.5515 2.00000 64 -13.5515 2.00000 65 -13.0052 2.00000 66 -13.0047 2.00000 67 -12.9429 2.00000 68 -12.9426 2.00000 69 -12.8728 2.00000 70 -12.8724 2.00000 71 -11.7579 2.00000 72 -11.7573 2.00000 73 -11.7558 2.00000 74 -11.7555 2.00000 75 -11.7322 2.00000 76 -11.7321 2.00000 77 -11.4319 2.00000 78 -11.4317 2.00000 79 -11.4053 2.00000 80 -11.4052 2.00000 81 -11.3953 2.00000 82 -11.3951 2.00000 83 -11.3859 2.00000 84 -11.3854 2.00000 85 -11.3581 2.00000 86 -11.3581 2.00000 87 -11.3295 2.00000 88 -11.3294 2.00000 89 -11.3040 2.00000 90 -11.3036 2.00000 91 -11.3015 2.00000 92 -11.3013 2.00000 93 -11.2891 2.00000 94 -11.2890 2.00000 95 -9.6107 2.00000 96 -9.4860 2.00000 97 -9.4015 2.00000 98 -9.2870 2.00000 99 -9.2042 2.00000 100 -9.0834 2.00000 101 -8.9908 2.00000 102 -8.8770 2.00000 103 -8.1616 2.00000 104 -8.0469 2.00000 105 -7.9927 2.00000 106 -7.8972 2.00000 107 -7.8754 2.00000 108 -7.8615 2.00000 109 -7.8004 2.00000 110 -7.7987 2.00000 111 -7.7391 2.00000 112 -7.7382 2.00000 113 -7.6499 2.00000 114 -7.6478 2.00000 115 -7.6152 2.00000 116 -7.6062 2.00000 117 -7.5711 2.00000 118 -7.5675 2.00000 119 -7.4897 2.00000 120 -7.4819 2.00000 121 -7.4273 2.00000 122 -7.3726 2.00000 123 -7.3080 2.00000 124 -7.2549 2.00000 125 -7.1810 2.00000 126 -7.1524 2.00000 127 -7.1315 2.00000 128 -7.1245 2.00000 129 -6.8868 2.00000 130 -6.8732 2.00000 131 -6.8368 2.00000 132 -6.8014 2.00000 133 -6.7581 2.00000 134 -6.7099 2.00000 135 -6.7041 2.00000 136 -6.6617 2.00000 137 -6.5952 2.00000 138 -6.5569 2.00000 139 -6.5223 2.00000 140 -6.4182 2.00000 141 -6.4088 2.00000 142 -6.4012 2.00000 143 -6.2714 2.00000 144 -6.2694 2.00000 145 -6.1214 2.00000 146 -6.1032 2.00000 147 -5.9177 2.00000 148 -5.8938 2.00000 149 -5.5213 2.00000 150 -5.5038 2.00000 151 -5.3832 2.00000 152 -5.3429 2.00000 153 -5.1105 2.00000 154 -5.0942 2.00000 155 -5.0723 2.00000 156 -5.0185 2.00000 157 -4.9346 2.00000 158 -4.9035 2.00000 159 -4.7559 2.00000 160 -4.7491 2.00000 161 -4.6613 2.00000 162 -4.6413 2.00000 163 -4.6045 2.00000 164 -4.5865 2.00000 165 -4.5155 2.00000 166 -4.5062 2.00000 167 -4.3414 2.00000 168 -4.3163 2.00000 169 -3.9794 2.00000 170 -3.8979 2.00000 171 -3.8332 2.00000 172 -3.8128 2.00000 173 -3.7796 2.00000 174 -3.7503 2.00000 175 -3.7002 2.00000 176 -3.6913 2.00000 177 -3.6068 2.00000 178 -3.6000 2.00000 179 -3.5731 2.00000 180 -3.5401 2.00000 181 -3.4279 2.00000 182 -3.4233 2.00000 183 -3.4008 2.00000 184 -3.3883 2.00000 185 -3.3462 2.00000 186 -3.3430 2.00000 187 -3.3231 2.00000 188 -3.3152 2.00000 189 -3.2747 2.00000 190 -3.2614 2.00000 191 -3.2145 2.00000 192 -3.1410 2.00000 193 -3.1366 2.00000 194 -3.1077 2.00000 195 -3.0809 2.00000 196 -3.0515 2.00000 197 -3.0442 2.00000 198 -2.9991 2.00000 199 -2.9520 2.00000 200 -2.8948 2.00000 201 -2.8651 2.00000 202 -2.8544 2.00000 203 -2.7592 2.00000 204 -2.7585 2.00000 205 -2.7378 2.00000 206 -2.7242 2.00000 207 -2.7073 2.00000 208 -2.6918 2.00000 209 -2.5851 2.00000 210 -2.5528 2.00000 211 -2.4619 2.00000 212 -2.4590 2.00000 213 -2.4094 2.00000 214 -2.4072 2.00000 215 -2.3662 2.00000 216 -2.3569 2.00000 217 -2.3509 2.00000 218 -2.3216 2.00000 219 -2.2686 2.00000 220 -2.1636 2.00000 221 -2.1277 2.00000 222 -2.1044 2.00000 223 -2.0948 2.00000 224 -1.9806 2.00000 225 -1.9756 2.00000 226 -1.9551 2.00000 227 -1.9461 2.00000 228 -1.9325 2.00000 229 -1.7168 2.00000 230 -1.7138 2.00000 231 -1.6992 2.00000 232 -1.6854 2.00000 233 -1.6771 2.00000 234 -1.6314 2.00000 235 -1.5847 2.00000 236 -1.5814 2.00000 237 -1.4798 2.00000 238 -1.4765 2.00000 239 -1.4331 2.00000 240 -1.3709 2.00000 241 -1.3693 2.00000 242 -1.3439 2.00000 243 -1.3155 2.00000 244 -1.3125 2.00000 245 -1.2955 2.00000 246 -1.2650 2.00000 247 -1.2604 2.00000 248 -1.2448 2.00000 249 -1.2188 2.00000 250 -1.1851 2.00000 251 -1.1755 2.00000 252 -1.1411 2.00000 253 -1.1365 2.00000 254 -1.1336 2.00000 255 -1.1023 2.00000 256 -1.0977 2.00000 257 -1.0848 2.00000 258 -1.0504 2.00000 259 -1.0403 2.00000 260 -1.0294 2.00000 261 -1.0253 2.00000 262 -1.0083 2.00000 263 -1.0000 2.00000 264 -0.9971 2.00000 265 -0.9746 2.00000 266 -0.9597 2.00000 267 -0.9504 2.00000 268 -0.9349 2.00000 269 -0.9137 2.00000 270 -0.8937 2.00000 271 -0.8728 2.00000 272 -0.8399 2.00000 273 -0.8391 2.00000 274 -0.8060 2.00000 275 -0.7511 2.00000 276 -0.7363 2.00000 277 -0.7241 2.00000 278 -0.6803 2.00000 279 -0.5393 2.00000 280 -0.5282 2.00000 281 4.7674 0.00000 282 4.9293 0.00000 283 5.8450 0.00000 284 5.9120 0.00000 285 6.1840 0.00000 286 6.3670 0.00000 287 6.3931 0.00000 288 6.4947 0.00000 289 6.6428 0.00000 290 6.7561 0.00000 291 6.8795 0.00000 292 6.9669 0.00000 293 7.0137 0.00000 294 7.0347 0.00000 295 7.0476 0.00000 296 7.1803 0.00000 297 7.1875 0.00000 298 7.2970 0.00000 299 7.3083 0.00000 300 7.3171 0.00000 301 7.3883 0.00000 302 7.4011 0.00000 303 7.4993 0.00000 304 7.5496 0.00000 305 7.5703 0.00000 306 7.6068 0.00000 307 7.6473 0.00000 308 7.6519 0.00000 309 7.6720 0.00000 310 7.7256 0.00000 311 7.7479 0.00000 312 7.7705 0.00000 313 7.7929 0.00000 314 7.8145 0.00000 315 7.8507 0.00000 316 7.9030 0.00000 317 7.9197 0.00000 318 7.9765 0.00000 319 7.9952 0.00000 320 8.0227 0.00000 321 8.0544 0.00000 322 8.1129 0.00000 323 8.1133 0.00000 324 8.1642 0.00000 325 8.2232 0.00000 326 8.2278 0.00000 327 8.2548 0.00000 328 8.2767 0.00000 329 8.3269 0.00000 330 8.3377 0.00000 331 8.3432 0.00000 332 8.3957 0.00000 333 8.4371 0.00000 334 8.4781 0.00000 335 8.5197 0.00000 336 8.5601 0.00000 337 8.5618 0.00000 338 8.6095 0.00000 339 8.6347 0.00000 340 8.6914 0.00000 341 8.7122 0.00000 342 8.7146 0.00000 343 8.7279 0.00000 344 8.7581 0.00000 345 8.7816 0.00000 346 8.8173 0.00000 347 8.8840 0.00000 348 8.9111 0.00000 349 8.9247 0.00000 350 8.9544 0.00000 351 8.9765 0.00000 352 9.0200 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2576 2.00000 2 -28.2576 2.00000 3 -27.8991 2.00000 4 -27.8990 2.00000 5 -27.8183 2.00000 6 -27.8183 2.00000 7 -27.8122 2.00000 8 -27.8121 2.00000 9 -23.5727 2.00000 10 -23.5670 2.00000 11 -23.5107 2.00000 12 -23.5047 2.00000 13 -23.2870 2.00000 14 -23.2797 2.00000 15 -23.2254 2.00000 16 -23.2226 2.00000 17 -20.1223 2.00000 18 -20.0988 2.00000 19 -20.0595 2.00000 20 -20.0394 2.00000 21 -19.9601 2.00000 22 -19.9419 2.00000 23 -19.9271 2.00000 24 -19.9257 2.00000 25 -19.8799 2.00000 26 -19.8588 2.00000 27 -19.8352 2.00000 28 -19.8309 2.00000 29 -19.7368 2.00000 30 -19.7341 2.00000 31 -19.7183 2.00000 32 -19.6975 2.00000 33 -19.6975 2.00000 34 -19.6864 2.00000 35 -19.6802 2.00000 36 -19.6683 2.00000 37 -19.4405 2.00000 38 -19.4168 2.00000 39 -19.3953 2.00000 40 -19.3930 2.00000 41 -19.3475 2.00000 42 -19.3321 2.00000 43 -19.3231 2.00000 44 -19.3205 2.00000 45 -19.3019 2.00000 46 -19.2935 2.00000 47 -19.2595 2.00000 48 -19.2238 2.00000 49 -19.2022 2.00000 50 -19.1838 2.00000 51 -19.1301 2.00000 52 -19.1114 2.00000 53 -19.1056 2.00000 54 -19.0939 2.00000 55 -19.0487 2.00000 56 -19.0475 2.00000 57 -19.0469 2.00000 58 -19.0277 2.00000 59 -18.9862 2.00000 60 -18.9646 2.00000 61 -18.9292 2.00000 62 -18.9054 2.00000 63 -13.5521 2.00000 64 -13.5509 2.00000 65 -13.0073 2.00000 66 -13.0026 2.00000 67 -12.9435 2.00000 68 -12.9417 2.00000 69 -12.8745 2.00000 70 -12.8708 2.00000 71 -11.7578 2.00000 72 -11.7573 2.00000 73 -11.7561 2.00000 74 -11.7554 2.00000 75 -11.7323 2.00000 76 -11.7320 2.00000 77 -11.4338 2.00000 78 -11.4291 2.00000 79 -11.4047 2.00000 80 -11.4038 2.00000 81 -11.3992 2.00000 82 -11.3966 2.00000 83 -11.3846 2.00000 84 -11.3838 2.00000 85 -11.3590 2.00000 86 -11.3581 2.00000 87 -11.3317 2.00000 88 -11.3272 2.00000 89 -11.3055 2.00000 90 -11.3026 2.00000 91 -11.3018 2.00000 92 -11.2998 2.00000 93 -11.2904 2.00000 94 -11.2881 2.00000 95 -9.6221 2.00000 96 -9.4501 2.00000 97 -9.4078 2.00000 98 -9.2667 2.00000 99 -9.2420 2.00000 100 -9.0662 2.00000 101 -9.0528 2.00000 102 -8.8276 2.00000 103 -8.1633 2.00000 104 -8.0527 2.00000 105 -7.9749 2.00000 106 -7.9114 2.00000 107 -7.8906 2.00000 108 -7.8597 2.00000 109 -7.8026 2.00000 110 -7.8023 2.00000 111 -7.7693 2.00000 112 -7.6617 2.00000 113 -7.6610 2.00000 114 -7.6540 2.00000 115 -7.6268 2.00000 116 -7.6111 2.00000 117 -7.5580 2.00000 118 -7.5515 2.00000 119 -7.4932 2.00000 120 -7.4665 2.00000 121 -7.4238 2.00000 122 -7.3999 2.00000 123 -7.3535 2.00000 124 -7.2600 2.00000 125 -7.1525 2.00000 126 -7.1472 2.00000 127 -7.1335 2.00000 128 -7.0618 2.00000 129 -6.9795 2.00000 130 -6.9111 2.00000 131 -6.7707 2.00000 132 -6.7707 2.00000 133 -6.7659 2.00000 134 -6.7168 2.00000 135 -6.6825 2.00000 136 -6.6792 2.00000 137 -6.6058 2.00000 138 -6.5653 2.00000 139 -6.5252 2.00000 140 -6.4115 2.00000 141 -6.4091 2.00000 142 -6.3937 2.00000 143 -6.2799 2.00000 144 -6.2636 2.00000 145 -6.1309 2.00000 146 -6.0917 2.00000 147 -5.9098 2.00000 148 -5.9025 2.00000 149 -5.5526 2.00000 150 -5.4528 2.00000 151 -5.4051 2.00000 152 -5.3395 2.00000 153 -5.1289 2.00000 154 -5.1042 2.00000 155 -5.0297 2.00000 156 -5.0241 2.00000 157 -4.9615 2.00000 158 -4.8566 2.00000 159 -4.7975 2.00000 160 -4.7425 2.00000 161 -4.6729 2.00000 162 -4.6326 2.00000 163 -4.6171 2.00000 164 -4.5480 2.00000 165 -4.5283 2.00000 166 -4.5147 2.00000 167 -4.3455 2.00000 168 -4.3141 2.00000 169 -3.9943 2.00000 170 -3.8767 2.00000 171 -3.8544 2.00000 172 -3.8112 2.00000 173 -3.7754 2.00000 174 -3.7678 2.00000 175 -3.6823 2.00000 176 -3.6527 2.00000 177 -3.6396 2.00000 178 -3.5859 2.00000 179 -3.5638 2.00000 180 -3.5560 2.00000 181 -3.4569 2.00000 182 -3.4212 2.00000 183 -3.4019 2.00000 184 -3.3882 2.00000 185 -3.3556 2.00000 186 -3.3358 2.00000 187 -3.3185 2.00000 188 -3.3031 2.00000 189 -3.2709 2.00000 190 -3.2522 2.00000 191 -3.2137 2.00000 192 -3.1739 2.00000 193 -3.1445 2.00000 194 -3.1027 2.00000 195 -3.0684 2.00000 196 -3.0393 2.00000 197 -3.0262 2.00000 198 -2.9768 2.00000 199 -2.9642 2.00000 200 -2.8926 2.00000 201 -2.8780 2.00000 202 -2.8245 2.00000 203 -2.7664 2.00000 204 -2.7587 2.00000 205 -2.7575 2.00000 206 -2.7239 2.00000 207 -2.7163 2.00000 208 -2.6780 2.00000 209 -2.5968 2.00000 210 -2.5462 2.00000 211 -2.4869 2.00000 212 -2.4497 2.00000 213 -2.4004 2.00000 214 -2.3954 2.00000 215 -2.3826 2.00000 216 -2.3581 2.00000 217 -2.3540 2.00000 218 -2.2676 2.00000 219 -2.2561 2.00000 220 -2.2044 2.00000 221 -2.1136 2.00000 222 -2.1076 2.00000 223 -2.1023 2.00000 224 -1.9870 2.00000 225 -1.9837 2.00000 226 -1.9697 2.00000 227 -1.9491 2.00000 228 -1.9249 2.00000 229 -1.7148 2.00000 230 -1.7061 2.00000 231 -1.7012 2.00000 232 -1.6879 2.00000 233 -1.6793 2.00000 234 -1.6309 2.00000 235 -1.5824 2.00000 236 -1.5784 2.00000 237 -1.4715 2.00000 238 -1.4626 2.00000 239 -1.4583 2.00000 240 -1.3960 2.00000 241 -1.3741 2.00000 242 -1.3271 2.00000 243 -1.3265 2.00000 244 -1.3226 2.00000 245 -1.2906 2.00000 246 -1.2815 2.00000 247 -1.2344 2.00000 248 -1.2243 2.00000 249 -1.2200 2.00000 250 -1.1908 2.00000 251 -1.1728 2.00000 252 -1.1468 2.00000 253 -1.1457 2.00000 254 -1.1253 2.00000 255 -1.0942 2.00000 256 -1.0767 2.00000 257 -1.0744 2.00000 258 -1.0687 2.00000 259 -1.0458 2.00000 260 -1.0449 2.00000 261 -1.0403 2.00000 262 -1.0313 2.00000 263 -0.9863 2.00000 264 -0.9807 2.00000 265 -0.9724 2.00000 266 -0.9556 2.00000 267 -0.9548 2.00000 268 -0.9202 2.00000 269 -0.8989 2.00000 270 -0.8843 2.00000 271 -0.8830 2.00000 272 -0.8628 2.00000 273 -0.8390 2.00000 274 -0.8070 2.00000 275 -0.7465 2.00000 276 -0.7429 2.00000 277 -0.7225 2.00000 278 -0.6884 2.00000 279 -0.5363 2.00000 280 -0.5211 2.00000 281 4.9556 0.00000 282 5.1254 0.00000 283 5.2042 0.00000 284 5.7257 0.00000 285 6.3065 0.00000 286 6.3765 0.00000 287 6.5902 0.00000 288 6.6595 0.00000 289 6.7430 0.00000 290 6.8346 0.00000 291 6.8494 0.00000 292 6.8949 0.00000 293 7.0106 0.00000 294 7.1188 0.00000 295 7.1260 0.00000 296 7.1342 0.00000 297 7.1652 0.00000 298 7.2384 0.00000 299 7.2521 0.00000 300 7.3031 0.00000 301 7.3544 0.00000 302 7.4962 0.00000 303 7.5191 0.00000 304 7.5426 0.00000 305 7.5996 0.00000 306 7.6274 0.00000 307 7.6344 0.00000 308 7.6702 0.00000 309 7.6794 0.00000 310 7.6923 0.00000 311 7.7659 0.00000 312 7.7742 0.00000 313 7.7845 0.00000 314 7.8291 0.00000 315 7.8406 0.00000 316 7.8775 0.00000 317 7.9072 0.00000 318 7.9107 0.00000 319 7.9142 0.00000 320 8.0179 0.00000 321 8.0226 0.00000 322 8.0633 0.00000 323 8.1638 0.00000 324 8.2068 0.00000 325 8.2102 0.00000 326 8.2324 0.00000 327 8.2544 0.00000 328 8.2584 0.00000 329 8.3650 0.00000 330 8.3799 0.00000 331 8.3986 0.00000 332 8.4444 0.00000 333 8.4688 0.00000 334 8.4986 0.00000 335 8.5069 0.00000 336 8.5113 0.00000 337 8.5501 0.00000 338 8.5603 0.00000 339 8.6112 0.00000 340 8.6162 0.00000 341 8.6600 0.00000 342 8.6660 0.00000 343 8.6978 0.00000 344 8.7997 0.00000 345 8.8018 0.00000 346 8.8047 0.00000 347 8.8317 0.00000 348 8.8363 0.00000 349 8.8742 0.00000 350 8.9559 0.00000 351 8.9736 0.00000 352 8.9871 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2576 2.00000 2 -28.2576 2.00000 3 -27.8991 2.00000 4 -27.8990 2.00000 5 -27.8183 2.00000 6 -27.8183 2.00000 7 -27.8122 2.00000 8 -27.8121 2.00000 9 -23.5739 2.00000 10 -23.5653 2.00000 11 -23.5091 2.00000 12 -23.5062 2.00000 13 -23.2865 2.00000 14 -23.2809 2.00000 15 -23.2264 2.00000 16 -23.2219 2.00000 17 -20.1275 2.00000 18 -20.0950 2.00000 19 -20.0741 2.00000 20 -20.0248 2.00000 21 -19.9599 2.00000 22 -19.9475 2.00000 23 -19.9224 2.00000 24 -19.9219 2.00000 25 -19.8728 2.00000 26 -19.8656 2.00000 27 -19.8325 2.00000 28 -19.8299 2.00000 29 -19.7371 2.00000 30 -19.7338 2.00000 31 -19.7175 2.00000 32 -19.7152 2.00000 33 -19.6972 2.00000 34 -19.6839 2.00000 35 -19.6791 2.00000 36 -19.6602 2.00000 37 -19.4374 2.00000 38 -19.4186 2.00000 39 -19.3925 2.00000 40 -19.3911 2.00000 41 -19.3403 2.00000 42 -19.3374 2.00000 43 -19.3239 2.00000 44 -19.3220 2.00000 45 -19.2999 2.00000 46 -19.2929 2.00000 47 -19.2469 2.00000 48 -19.2328 2.00000 49 -19.2169 2.00000 50 -19.1751 2.00000 51 -19.1281 2.00000 52 -19.1142 2.00000 53 -19.1080 2.00000 54 -19.0940 2.00000 55 -19.0502 2.00000 56 -19.0498 2.00000 57 -19.0465 2.00000 58 -19.0290 2.00000 59 -18.9855 2.00000 60 -18.9643 2.00000 61 -18.9293 2.00000 62 -18.9052 2.00000 63 -13.5542 2.00000 64 -13.5537 2.00000 65 -13.0092 2.00000 66 -13.0039 2.00000 67 -12.9361 2.00000 68 -12.9350 2.00000 69 -12.8747 2.00000 70 -12.8702 2.00000 71 -11.7586 2.00000 72 -11.7570 2.00000 73 -11.7566 2.00000 74 -11.7560 2.00000 75 -11.7345 2.00000 76 -11.7340 2.00000 77 -11.4343 2.00000 78 -11.4292 2.00000 79 -11.4047 2.00000 80 -11.4044 2.00000 81 -11.3992 2.00000 82 -11.3971 2.00000 83 -11.3850 2.00000 84 -11.3847 2.00000 85 -11.3592 2.00000 86 -11.3573 2.00000 87 -11.3318 2.00000 88 -11.3274 2.00000 89 -11.3044 2.00000 90 -11.3030 2.00000 91 -11.3025 2.00000 92 -11.3002 2.00000 93 -11.2906 2.00000 94 -11.2880 2.00000 95 -9.5789 2.00000 96 -9.3960 2.00000 97 -9.3717 2.00000 98 -9.3026 2.00000 99 -9.2034 2.00000 100 -9.1046 2.00000 101 -9.0868 2.00000 102 -8.9284 2.00000 103 -8.1260 2.00000 104 -8.1072 2.00000 105 -8.0365 2.00000 106 -7.8971 2.00000 107 -7.8861 2.00000 108 -7.8661 2.00000 109 -7.8068 2.00000 110 -7.7671 2.00000 111 -7.7645 2.00000 112 -7.6925 2.00000 113 -7.6814 2.00000 114 -7.6524 2.00000 115 -7.6212 2.00000 116 -7.5878 2.00000 117 -7.5859 2.00000 118 -7.5348 2.00000 119 -7.4748 2.00000 120 -7.4743 2.00000 121 -7.4606 2.00000 122 -7.3414 2.00000 123 -7.3401 2.00000 124 -7.2535 2.00000 125 -7.2345 2.00000 126 -7.1439 2.00000 127 -7.0543 2.00000 128 -7.0355 2.00000 129 -6.8920 2.00000 130 -6.8903 2.00000 131 -6.8436 2.00000 132 -6.8031 2.00000 133 -6.7299 2.00000 134 -6.7278 2.00000 135 -6.7018 2.00000 136 -6.6718 2.00000 137 -6.5562 2.00000 138 -6.5297 2.00000 139 -6.4970 2.00000 140 -6.4622 2.00000 141 -6.4446 2.00000 142 -6.3328 2.00000 143 -6.3318 2.00000 144 -6.3012 2.00000 145 -6.1175 2.00000 146 -6.1058 2.00000 147 -5.9211 2.00000 148 -5.8827 2.00000 149 -5.5396 2.00000 150 -5.4718 2.00000 151 -5.3472 2.00000 152 -5.3249 2.00000 153 -5.1607 2.00000 154 -5.0897 2.00000 155 -5.0472 2.00000 156 -5.0191 2.00000 157 -4.9921 2.00000 158 -4.8407 2.00000 159 -4.7569 2.00000 160 -4.7237 2.00000 161 -4.7099 2.00000 162 -4.6723 2.00000 163 -4.6386 2.00000 164 -4.5421 2.00000 165 -4.4927 2.00000 166 -4.4575 2.00000 167 -4.4249 2.00000 168 -4.3971 2.00000 169 -3.9542 2.00000 170 -3.9395 2.00000 171 -3.8880 2.00000 172 -3.7845 2.00000 173 -3.7557 2.00000 174 -3.7326 2.00000 175 -3.6485 2.00000 176 -3.6401 2.00000 177 -3.5593 2.00000 178 -3.4970 2.00000 179 -3.4902 2.00000 180 -3.4782 2.00000 181 -3.4747 2.00000 182 -3.4007 2.00000 183 -3.3749 2.00000 184 -3.3743 2.00000 185 -3.3458 2.00000 186 -3.3384 2.00000 187 -3.3032 2.00000 188 -3.2897 2.00000 189 -3.2894 2.00000 190 -3.2421 2.00000 191 -3.2330 2.00000 192 -3.2148 2.00000 193 -3.1793 2.00000 194 -3.1271 2.00000 195 -3.1054 2.00000 196 -3.0698 2.00000 197 -3.0483 2.00000 198 -3.0321 2.00000 199 -2.9741 2.00000 200 -2.9468 2.00000 201 -2.9019 2.00000 202 -2.8247 2.00000 203 -2.8168 2.00000 204 -2.8043 2.00000 205 -2.7880 2.00000 206 -2.7805 2.00000 207 -2.7130 2.00000 208 -2.6980 2.00000 209 -2.5720 2.00000 210 -2.5572 2.00000 211 -2.4729 2.00000 212 -2.4301 2.00000 213 -2.4215 2.00000 214 -2.4021 2.00000 215 -2.3726 2.00000 216 -2.3615 2.00000 217 -2.3250 2.00000 218 -2.1996 2.00000 219 -2.1944 2.00000 220 -2.1718 2.00000 221 -2.1261 2.00000 222 -2.1112 2.00000 223 -2.0648 2.00000 224 -1.9834 2.00000 225 -1.9610 2.00000 226 -1.9586 2.00000 227 -1.9582 2.00000 228 -1.9512 2.00000 229 -1.7004 2.00000 230 -1.6875 2.00000 231 -1.6870 2.00000 232 -1.6844 2.00000 233 -1.6708 2.00000 234 -1.6560 2.00000 235 -1.6041 2.00000 236 -1.5918 2.00000 237 -1.4990 2.00000 238 -1.4548 2.00000 239 -1.4524 2.00000 240 -1.3747 2.00000 241 -1.3572 2.00000 242 -1.3363 2.00000 243 -1.3269 2.00000 244 -1.3112 2.00000 245 -1.3002 2.00000 246 -1.2725 2.00000 247 -1.2380 2.00000 248 -1.2306 2.00000 249 -1.2186 2.00000 250 -1.1776 2.00000 251 -1.1696 2.00000 252 -1.1372 2.00000 253 -1.1358 2.00000 254 -1.1169 2.00000 255 -1.1055 2.00000 256 -1.0906 2.00000 257 -1.0813 2.00000 258 -1.0758 2.00000 259 -1.0724 2.00000 260 -1.0350 2.00000 261 -1.0328 2.00000 262 -1.0254 2.00000 263 -1.0048 2.00000 264 -0.9994 2.00000 265 -0.9911 2.00000 266 -0.9878 2.00000 267 -0.9419 2.00000 268 -0.9305 2.00000 269 -0.9296 2.00000 270 -0.8930 2.00000 271 -0.8827 2.00000 272 -0.8405 2.00000 273 -0.8375 2.00000 274 -0.8321 2.00000 275 -0.7610 2.00000 276 -0.7340 2.00000 277 -0.7239 2.00000 278 -0.7236 2.00000 279 -0.5341 2.00000 280 -0.5127 2.00000 281 4.9781 0.00000 282 5.2036 0.00000 283 5.9453 0.00000 284 5.9777 0.00000 285 6.0673 0.00000 286 6.1868 0.00000 287 6.3188 0.00000 288 6.5292 0.00000 289 6.5300 0.00000 290 6.5929 0.00000 291 6.7971 0.00000 292 6.8103 0.00000 293 6.8464 0.00000 294 6.9322 0.00000 295 7.0588 0.00000 296 7.0921 0.00000 297 7.1329 0.00000 298 7.1798 0.00000 299 7.1863 0.00000 300 7.3332 0.00000 301 7.3732 0.00000 302 7.4231 0.00000 303 7.4716 0.00000 304 7.5332 0.00000 305 7.5810 0.00000 306 7.5936 0.00000 307 7.6398 0.00000 308 7.6497 0.00000 309 7.7348 0.00000 310 7.8046 0.00000 311 7.8096 0.00000 312 7.8306 0.00000 313 7.8311 0.00000 314 7.8502 0.00000 315 7.8785 0.00000 316 7.9202 0.00000 317 7.9856 0.00000 318 8.0367 0.00000 319 8.0445 0.00000 320 8.0706 0.00000 321 8.1303 0.00000 322 8.1514 0.00000 323 8.1776 0.00000 324 8.1828 0.00000 325 8.2705 0.00000 326 8.2750 0.00000 327 8.2893 0.00000 328 8.3427 0.00000 329 8.3535 0.00000 330 8.3619 0.00000 331 8.3621 0.00000 332 8.4828 0.00000 333 8.5190 0.00000 334 8.5265 0.00000 335 8.5474 0.00000 336 8.5854 0.00000 337 8.5874 0.00000 338 8.6383 0.00000 339 8.6452 0.00000 340 8.6663 0.00000 341 8.6817 0.00000 342 8.7222 0.00000 343 8.7291 0.00000 344 8.7470 0.00000 345 8.8326 0.00000 346 8.8502 0.00000 347 8.8548 0.00000 348 8.8786 0.00000 349 8.9089 0.00000 350 8.9214 0.00000 351 8.9879 0.00000 352 8.9935 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2576 2.00000 2 -28.2576 2.00000 3 -27.8991 2.00000 4 -27.8991 2.00000 5 -27.8183 2.00000 6 -27.8183 2.00000 7 -27.8121 2.00000 8 -27.8121 2.00000 9 -23.5732 2.00000 10 -23.5660 2.00000 11 -23.5098 2.00000 12 -23.5054 2.00000 13 -23.2869 2.00000 14 -23.2805 2.00000 15 -23.2260 2.00000 16 -23.2224 2.00000 17 -20.1273 2.00000 18 -20.0950 2.00000 19 -20.0744 2.00000 20 -20.0251 2.00000 21 -19.9578 2.00000 22 -19.9462 2.00000 23 -19.9241 2.00000 24 -19.9240 2.00000 25 -19.8702 2.00000 26 -19.8657 2.00000 27 -19.8324 2.00000 28 -19.8322 2.00000 29 -19.7357 2.00000 30 -19.7356 2.00000 31 -19.7201 2.00000 32 -19.7124 2.00000 33 -19.6954 2.00000 34 -19.6836 2.00000 35 -19.6816 2.00000 36 -19.6590 2.00000 37 -19.4357 2.00000 38 -19.4187 2.00000 39 -19.3932 2.00000 40 -19.3927 2.00000 41 -19.3438 2.00000 42 -19.3341 2.00000 43 -19.3233 2.00000 44 -19.3227 2.00000 45 -19.2999 2.00000 46 -19.2919 2.00000 47 -19.2530 2.00000 48 -19.2284 2.00000 49 -19.2094 2.00000 50 -19.1810 2.00000 51 -19.1285 2.00000 52 -19.1137 2.00000 53 -19.1086 2.00000 54 -19.0934 2.00000 55 -19.0512 2.00000 56 -19.0490 2.00000 57 -19.0469 2.00000 58 -19.0283 2.00000 59 -18.9856 2.00000 60 -18.9642 2.00000 61 -18.9293 2.00000 62 -18.9055 2.00000 63 -13.5540 2.00000 64 -13.5538 2.00000 65 -13.0068 2.00000 66 -13.0064 2.00000 67 -12.9357 2.00000 68 -12.9354 2.00000 69 -12.8724 2.00000 70 -12.8722 2.00000 71 -11.7582 2.00000 72 -11.7576 2.00000 73 -11.7565 2.00000 74 -11.7561 2.00000 75 -11.7343 2.00000 76 -11.7342 2.00000 77 -11.4322 2.00000 78 -11.4321 2.00000 79 -11.4055 2.00000 80 -11.4053 2.00000 81 -11.3957 2.00000 82 -11.3955 2.00000 83 -11.3869 2.00000 84 -11.3863 2.00000 85 -11.3581 2.00000 86 -11.3580 2.00000 87 -11.3296 2.00000 88 -11.3295 2.00000 89 -11.3035 2.00000 90 -11.3032 2.00000 91 -11.3020 2.00000 92 -11.3018 2.00000 93 -11.2892 2.00000 94 -11.2891 2.00000 95 -9.5788 2.00000 96 -9.3955 2.00000 97 -9.3709 2.00000 98 -9.2956 2.00000 99 -9.2051 2.00000 100 -9.1132 2.00000 101 -9.0894 2.00000 102 -8.9234 2.00000 103 -8.1261 2.00000 104 -8.1055 2.00000 105 -8.0383 2.00000 106 -7.9026 2.00000 107 -7.8922 2.00000 108 -7.8436 2.00000 109 -7.8085 2.00000 110 -7.7671 2.00000 111 -7.7551 2.00000 112 -7.7441 2.00000 113 -7.6952 2.00000 114 -7.6143 2.00000 115 -7.5993 2.00000 116 -7.5833 2.00000 117 -7.5758 2.00000 118 -7.5596 2.00000 119 -7.4796 2.00000 120 -7.4632 2.00000 121 -7.4502 2.00000 122 -7.3537 2.00000 123 -7.3427 2.00000 124 -7.2517 2.00000 125 -7.2468 2.00000 126 -7.1355 2.00000 127 -7.0554 2.00000 128 -7.0337 2.00000 129 -6.9085 2.00000 130 -6.8763 2.00000 131 -6.8423 2.00000 132 -6.8129 2.00000 133 -6.7344 2.00000 134 -6.7092 2.00000 135 -6.7040 2.00000 136 -6.6980 2.00000 137 -6.5434 2.00000 138 -6.5027 2.00000 139 -6.4916 2.00000 140 -6.4840 2.00000 141 -6.4406 2.00000 142 -6.3320 2.00000 143 -6.3217 2.00000 144 -6.3191 2.00000 145 -6.1173 2.00000 146 -6.1044 2.00000 147 -5.9115 2.00000 148 -5.8932 2.00000 149 -5.5167 2.00000 150 -5.4812 2.00000 151 -5.3502 2.00000 152 -5.3449 2.00000 153 -5.1250 2.00000 154 -5.1212 2.00000 155 -5.0633 2.00000 156 -5.0204 2.00000 157 -4.9196 2.00000 158 -4.9039 2.00000 159 -4.7301 2.00000 160 -4.7151 2.00000 161 -4.7099 2.00000 162 -4.6863 2.00000 163 -4.6015 2.00000 164 -4.5933 2.00000 165 -4.4923 2.00000 166 -4.4627 2.00000 167 -4.4295 2.00000 168 -4.3927 2.00000 169 -3.9582 2.00000 170 -3.9476 2.00000 171 -3.8766 2.00000 172 -3.7654 2.00000 173 -3.7568 2.00000 174 -3.7423 2.00000 175 -3.6555 2.00000 176 -3.6298 2.00000 177 -3.5468 2.00000 178 -3.5049 2.00000 179 -3.4965 2.00000 180 -3.4867 2.00000 181 -3.4861 2.00000 182 -3.3889 2.00000 183 -3.3797 2.00000 184 -3.3735 2.00000 185 -3.3522 2.00000 186 -3.3229 2.00000 187 -3.3218 2.00000 188 -3.2882 2.00000 189 -3.2662 2.00000 190 -3.2419 2.00000 191 -3.2297 2.00000 192 -3.2068 2.00000 193 -3.1916 2.00000 194 -3.1012 2.00000 195 -3.0996 2.00000 196 -3.0878 2.00000 197 -3.0364 2.00000 198 -3.0201 2.00000 199 -2.9551 2.00000 200 -2.9507 2.00000 201 -2.8972 2.00000 202 -2.8899 2.00000 203 -2.8224 2.00000 204 -2.8065 2.00000 205 -2.7862 2.00000 206 -2.7596 2.00000 207 -2.7183 2.00000 208 -2.7079 2.00000 209 -2.5658 2.00000 210 -2.5367 2.00000 211 -2.4676 2.00000 212 -2.4391 2.00000 213 -2.4134 2.00000 214 -2.4043 2.00000 215 -2.3762 2.00000 216 -2.3504 2.00000 217 -2.3342 2.00000 218 -2.2241 2.00000 219 -2.2056 2.00000 220 -2.1466 2.00000 221 -2.1186 2.00000 222 -2.1142 2.00000 223 -2.0711 2.00000 224 -1.9799 2.00000 225 -1.9759 2.00000 226 -1.9709 2.00000 227 -1.9630 2.00000 228 -1.9418 2.00000 229 -1.7072 2.00000 230 -1.6850 2.00000 231 -1.6773 2.00000 232 -1.6772 2.00000 233 -1.6712 2.00000 234 -1.6506 2.00000 235 -1.6110 2.00000 236 -1.5775 2.00000 237 -1.5085 2.00000 238 -1.4544 2.00000 239 -1.4525 2.00000 240 -1.3772 2.00000 241 -1.3586 2.00000 242 -1.3376 2.00000 243 -1.3229 2.00000 244 -1.3108 2.00000 245 -1.2941 2.00000 246 -1.2726 2.00000 247 -1.2677 2.00000 248 -1.2245 2.00000 249 -1.1995 2.00000 250 -1.1809 2.00000 251 -1.1657 2.00000 252 -1.1567 2.00000 253 -1.1453 2.00000 254 -1.1335 2.00000 255 -1.1257 2.00000 256 -1.0845 2.00000 257 -1.0770 2.00000 258 -1.0516 2.00000 259 -1.0398 2.00000 260 -1.0368 2.00000 261 -1.0111 2.00000 262 -1.0067 2.00000 263 -0.9968 2.00000 264 -0.9952 2.00000 265 -0.9902 2.00000 266 -0.9747 2.00000 267 -0.9739 2.00000 268 -0.9516 2.00000 269 -0.9150 2.00000 270 -0.9002 2.00000 271 -0.8759 2.00000 272 -0.8700 2.00000 273 -0.8343 2.00000 274 -0.8327 2.00000 275 -0.7906 2.00000 276 -0.7421 2.00000 277 -0.7269 2.00000 278 -0.6757 2.00000 279 -0.5358 2.00000 280 -0.5267 2.00000 281 5.1506 0.00000 282 5.4566 0.00000 283 5.5183 0.00000 284 5.6021 0.00000 285 6.1240 0.00000 286 6.1853 0.00000 287 6.3621 0.00000 288 6.5008 0.00000 289 6.5165 0.00000 290 6.6500 0.00000 291 6.8346 0.00000 292 6.8496 0.00000 293 6.9550 0.00000 294 7.0885 0.00000 295 7.1022 0.00000 296 7.1279 0.00000 297 7.1664 0.00000 298 7.2490 0.00000 299 7.2721 0.00000 300 7.2894 0.00000 301 7.3889 0.00000 302 7.4140 0.00000 303 7.4249 0.00000 304 7.5620 0.00000 305 7.5709 0.00000 306 7.5962 0.00000 307 7.6503 0.00000 308 7.6656 0.00000 309 7.6777 0.00000 310 7.7207 0.00000 311 7.7853 0.00000 312 7.8222 0.00000 313 7.8240 0.00000 314 7.8620 0.00000 315 7.9023 0.00000 316 7.9365 0.00000 317 7.9589 0.00000 318 7.9736 0.00000 319 8.0343 0.00000 320 8.0541 0.00000 321 8.0959 0.00000 322 8.1559 0.00000 323 8.1896 0.00000 324 8.1971 0.00000 325 8.2308 0.00000 326 8.2500 0.00000 327 8.2853 0.00000 328 8.2933 0.00000 329 8.3459 0.00000 330 8.3724 0.00000 331 8.3993 0.00000 332 8.4053 0.00000 333 8.4105 0.00000 334 8.4965 0.00000 335 8.5268 0.00000 336 8.5640 0.00000 337 8.5936 0.00000 338 8.6017 0.00000 339 8.6203 0.00000 340 8.6848 0.00000 341 8.7032 0.00000 342 8.7451 0.00000 343 8.7850 0.00000 344 8.8249 0.00000 345 8.8377 0.00000 346 8.8657 0.00000 347 8.8987 0.00000 348 8.9102 0.00000 349 8.9279 0.00000 350 8.9618 0.00000 351 8.9907 0.00000 352 9.0216 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2576 2.00000 2 -28.2576 2.00000 3 -27.8991 2.00000 4 -27.8990 2.00000 5 -27.8183 2.00000 6 -27.8183 2.00000 7 -27.8122 2.00000 8 -27.8121 2.00000 9 -23.5724 2.00000 10 -23.5667 2.00000 11 -23.5106 2.00000 12 -23.5046 2.00000 13 -23.2873 2.00000 14 -23.2800 2.00000 15 -23.2255 2.00000 16 -23.2228 2.00000 17 -20.1275 2.00000 18 -20.0952 2.00000 19 -20.0741 2.00000 20 -20.0242 2.00000 21 -19.9560 2.00000 22 -19.9472 2.00000 23 -19.9289 2.00000 24 -19.9223 2.00000 25 -19.8670 2.00000 26 -19.8660 2.00000 27 -19.8338 2.00000 28 -19.8325 2.00000 29 -19.7371 2.00000 30 -19.7345 2.00000 31 -19.7218 2.00000 32 -19.7101 2.00000 33 -19.6944 2.00000 34 -19.6859 2.00000 35 -19.6820 2.00000 36 -19.6577 2.00000 37 -19.4340 2.00000 38 -19.4188 2.00000 39 -19.3949 2.00000 40 -19.3929 2.00000 41 -19.3479 2.00000 42 -19.3320 2.00000 43 -19.3233 2.00000 44 -19.3212 2.00000 45 -19.3000 2.00000 46 -19.2911 2.00000 47 -19.2589 2.00000 48 -19.2207 2.00000 49 -19.2067 2.00000 50 -19.1844 2.00000 51 -19.1295 2.00000 52 -19.1139 2.00000 53 -19.1091 2.00000 54 -19.0931 2.00000 55 -19.0521 2.00000 56 -19.0479 2.00000 57 -19.0475 2.00000 58 -19.0276 2.00000 59 -18.9856 2.00000 60 -18.9640 2.00000 61 -18.9292 2.00000 62 -18.9057 2.00000 63 -13.5544 2.00000 64 -13.5535 2.00000 65 -13.0088 2.00000 66 -13.0043 2.00000 67 -12.9364 2.00000 68 -12.9345 2.00000 69 -12.8748 2.00000 70 -12.8699 2.00000 71 -11.7592 2.00000 72 -11.7566 2.00000 73 -11.7564 2.00000 74 -11.7563 2.00000 75 -11.7344 2.00000 76 -11.7341 2.00000 77 -11.4342 2.00000 78 -11.4294 2.00000 79 -11.4047 2.00000 80 -11.4044 2.00000 81 -11.3998 2.00000 82 -11.3966 2.00000 83 -11.3856 2.00000 84 -11.3844 2.00000 85 -11.3589 2.00000 86 -11.3581 2.00000 87 -11.3321 2.00000 88 -11.3270 2.00000 89 -11.3046 2.00000 90 -11.3036 2.00000 91 -11.3021 2.00000 92 -11.3000 2.00000 93 -11.2906 2.00000 94 -11.2878 2.00000 95 -9.5783 2.00000 96 -9.3948 2.00000 97 -9.3700 2.00000 98 -9.2877 2.00000 99 -9.2089 2.00000 100 -9.1168 2.00000 101 -9.0961 2.00000 102 -8.9186 2.00000 103 -8.1273 2.00000 104 -8.1043 2.00000 105 -8.0393 2.00000 106 -7.9125 2.00000 107 -7.8786 2.00000 108 -7.8465 2.00000 109 -7.8074 2.00000 110 -7.7927 2.00000 111 -7.7599 2.00000 112 -7.7002 2.00000 113 -7.6873 2.00000 114 -7.6485 2.00000 115 -7.6135 2.00000 116 -7.5765 2.00000 117 -7.5737 2.00000 118 -7.5213 2.00000 119 -7.4790 2.00000 120 -7.4687 2.00000 121 -7.4494 2.00000 122 -7.3769 2.00000 123 -7.3390 2.00000 124 -7.2706 2.00000 125 -7.2315 2.00000 126 -7.1266 2.00000 127 -7.0551 2.00000 128 -7.0198 2.00000 129 -6.9101 2.00000 130 -6.9006 2.00000 131 -6.8359 2.00000 132 -6.7768 2.00000 133 -6.7695 2.00000 134 -6.7626 2.00000 135 -6.6942 2.00000 136 -6.6662 2.00000 137 -6.5216 2.00000 138 -6.5001 2.00000 139 -6.4923 2.00000 140 -6.4898 2.00000 141 -6.4400 2.00000 142 -6.3449 2.00000 143 -6.3308 2.00000 144 -6.3009 2.00000 145 -6.1305 2.00000 146 -6.0877 2.00000 147 -5.9055 2.00000 148 -5.9047 2.00000 149 -5.5330 2.00000 150 -5.4240 2.00000 151 -5.3866 2.00000 152 -5.3419 2.00000 153 -5.1440 2.00000 154 -5.1090 2.00000 155 -5.0661 2.00000 156 -5.0130 2.00000 157 -4.9802 2.00000 158 -4.8363 2.00000 159 -4.7288 2.00000 160 -4.7092 2.00000 161 -4.7078 2.00000 162 -4.6954 2.00000 163 -4.6406 2.00000 164 -4.5747 2.00000 165 -4.4855 2.00000 166 -4.4701 2.00000 167 -4.4262 2.00000 168 -4.3979 2.00000 169 -3.9585 2.00000 170 -3.9400 2.00000 171 -3.8924 2.00000 172 -3.7772 2.00000 173 -3.7590 2.00000 174 -3.7148 2.00000 175 -3.6427 2.00000 176 -3.6161 2.00000 177 -3.5317 2.00000 178 -3.5277 2.00000 179 -3.5122 2.00000 180 -3.4932 2.00000 181 -3.4636 2.00000 182 -3.4241 2.00000 183 -3.3898 2.00000 184 -3.3563 2.00000 185 -3.3190 2.00000 186 -3.3181 2.00000 187 -3.3146 2.00000 188 -3.2820 2.00000 189 -3.2697 2.00000 190 -3.2428 2.00000 191 -3.2412 2.00000 192 -3.2029 2.00000 193 -3.1923 2.00000 194 -3.1234 2.00000 195 -3.1128 2.00000 196 -3.1005 2.00000 197 -3.0337 2.00000 198 -2.9973 2.00000 199 -2.9683 2.00000 200 -2.9370 2.00000 201 -2.8864 2.00000 202 -2.8819 2.00000 203 -2.8348 2.00000 204 -2.8110 2.00000 205 -2.7868 2.00000 206 -2.7399 2.00000 207 -2.7148 2.00000 208 -2.7018 2.00000 209 -2.6012 2.00000 210 -2.5201 2.00000 211 -2.4592 2.00000 212 -2.4502 2.00000 213 -2.4164 2.00000 214 -2.3841 2.00000 215 -2.3813 2.00000 216 -2.3552 2.00000 217 -2.3363 2.00000 218 -2.2146 2.00000 219 -2.1945 2.00000 220 -2.1600 2.00000 221 -2.1270 2.00000 222 -2.1241 2.00000 223 -2.0733 2.00000 224 -2.0017 2.00000 225 -1.9695 2.00000 226 -1.9608 2.00000 227 -1.9596 2.00000 228 -1.9553 2.00000 229 -1.7038 2.00000 230 -1.6910 2.00000 231 -1.6743 2.00000 232 -1.6715 2.00000 233 -1.6602 2.00000 234 -1.6528 2.00000 235 -1.6025 2.00000 236 -1.5772 2.00000 237 -1.4967 2.00000 238 -1.4577 2.00000 239 -1.4516 2.00000 240 -1.4085 2.00000 241 -1.3546 2.00000 242 -1.3442 2.00000 243 -1.3317 2.00000 244 -1.3312 2.00000 245 -1.3087 2.00000 246 -1.2901 2.00000 247 -1.2317 2.00000 248 -1.2304 2.00000 249 -1.1826 2.00000 250 -1.1757 2.00000 251 -1.1711 2.00000 252 -1.1536 2.00000 253 -1.1256 2.00000 254 -1.1006 2.00000 255 -1.0951 2.00000 256 -1.0822 2.00000 257 -1.0760 2.00000 258 -1.0746 2.00000 259 -1.0677 2.00000 260 -1.0488 2.00000 261 -1.0204 2.00000 262 -1.0170 2.00000 263 -1.0024 2.00000 264 -0.9954 2.00000 265 -0.9898 2.00000 266 -0.9676 2.00000 267 -0.9497 2.00000 268 -0.9287 2.00000 269 -0.9165 2.00000 270 -0.9016 2.00000 271 -0.8866 2.00000 272 -0.8735 2.00000 273 -0.8348 2.00000 274 -0.8309 2.00000 275 -0.8042 2.00000 276 -0.7512 2.00000 277 -0.7208 2.00000 278 -0.6828 2.00000 279 -0.5263 2.00000 280 -0.5255 2.00000 281 5.2394 0.00000 282 5.4683 0.00000 283 5.6788 0.00000 284 5.7145 0.00000 285 5.7925 0.00000 286 5.9322 0.00000 287 6.1057 0.00000 288 6.4352 0.00000 289 6.7381 0.00000 290 6.7597 0.00000 291 6.8936 0.00000 292 7.0024 0.00000 293 7.0179 0.00000 294 7.0811 0.00000 295 7.1053 0.00000 296 7.1533 0.00000 297 7.1842 0.00000 298 7.2159 0.00000 299 7.2548 0.00000 300 7.3425 0.00000 301 7.3972 0.00000 302 7.4761 0.00000 303 7.5266 0.00000 304 7.5345 0.00000 305 7.5547 0.00000 306 7.6207 0.00000 307 7.6544 0.00000 308 7.6682 0.00000 309 7.6804 0.00000 310 7.7752 0.00000 311 7.7804 0.00000 312 7.7967 0.00000 313 7.7976 0.00000 314 7.8759 0.00000 315 7.8910 0.00000 316 7.9210 0.00000 317 7.9578 0.00000 318 7.9847 0.00000 319 8.0072 0.00000 320 8.0337 0.00000 321 8.0635 0.00000 322 8.0938 0.00000 323 8.1222 0.00000 324 8.1807 0.00000 325 8.1890 0.00000 326 8.2121 0.00000 327 8.2355 0.00000 328 8.3028 0.00000 329 8.3503 0.00000 330 8.3869 0.00000 331 8.3927 0.00000 332 8.4358 0.00000 333 8.4704 0.00000 334 8.5185 0.00000 335 8.5280 0.00000 336 8.5563 0.00000 337 8.5971 0.00000 338 8.6070 0.00000 339 8.6269 0.00000 340 8.6281 0.00000 341 8.6837 0.00000 342 8.7028 0.00000 343 8.7131 0.00000 344 8.8126 0.00000 345 8.8138 0.00000 346 8.9074 0.00000 347 8.9275 0.00000 348 8.9467 0.00000 349 8.9856 0.00000 350 8.9947 0.00000 351 9.0159 0.00000 352 9.0254 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.089 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.089 -2.119 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.798 -0.000 -0.000 -16.550 -0.000 -0.000 -0.001 -0.001 -0.000 -16.800 0.000 -0.000 -16.552 0.000 -0.001 -0.001 -0.000 0.000 -16.799 -0.000 0.000 -16.551 -0.000 -0.000 -16.550 -0.000 -0.000 -16.298 -0.000 -0.000 -0.001 -0.001 -0.000 -16.552 0.000 -0.000 -16.300 0.000 -0.001 -0.001 -0.000 0.000 -16.551 -0.000 0.000 -16.299 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.012 -0.021 0.000 0.012 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.067 0.004 0.000 -0.059 0.007 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.178 0.000 0.000 -1.180 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.012 0.067 0.000 3.041 -0.047 0.000 -1.070 0.047 0.000 0.000 0.028 -0.014 -0.005 -0.021 0.004 0.000 -0.047 3.234 0.000 0.047 -1.239 0.000 0.000 -0.015 -0.010 -0.011 0.000 0.000 -1.180 0.000 0.000 1.193 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.012 -0.059 0.000 -1.070 0.047 0.000 1.109 -0.046 0.000 0.000 -0.023 0.014 0.004 0.021 0.007 0.000 0.047 -1.239 0.000 -0.046 1.256 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.015 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.014 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2907073 Edisp (eV): -12.29519 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.54065 1126.54065 1126.54065 Ewald -5132.79584 -8217.89749 -7124.68916 0.00001 -0.00013 384.20519 Hartree 6069.05620 3986.20994 4422.73024 0.00000 -0.00000 270.91723 E(xc) -2508.48368 -2513.28149 -2509.50269 0.00003 0.00000 1.11030 Local -9189.48682 -4244.37286 -5553.09906 0.00025 0.00003 -638.64685 n-local -683.49682 -693.05295 -682.93690 0.00283 -0.00306 -2.43346 augment 156.74707 170.75055 155.54482 -0.00022 0.00010 -0.36180 Kinetic 10175.55966 10400.51156 10179.03153 0.06522 -0.00072 -15.09159 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99561 -14.99444 -13.65550 0.00000 -0.00000 0.44636 ------------------------------------------------------------------------------------- Total -0.35517 0.41348 -0.03607 0.00000 0.00000 0.14538 in kB -0.37125 0.43220 -0.03771 0.00000 0.00000 0.15197 external pressure = 0.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.77 direct lattice vectors reciprocal lattice vectors 19.921557617 0.000000000 -0.230034813 0.050253191 -0.062268037 0.004876807 9.960778808 8.029801842 -0.115017407 0.000000000 0.124536074 0.000000000 -0.930912900 0.000000000 9.592616739 0.001205092 0.000000000 0.104363790 length of vectors 19.922885682 12.794845099 9.637680983 0.080165297 0.124536074 0.104370747 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.442E-06 0.550E+02 0.125E+03 -.103E-04 -.554E+02 0.458E+00 0.000E+00 0.350E+00 -.289E-02 0.478E-07 0.365E-03 0.125E+03 -.442E-06 -.550E+02 -.125E+03 0.103E-04 0.554E+02 -.458E+00 0.000E+00 -.350E+00 0.289E-02 -.478E-07 -.365E-03 -.141E+03 -.299E-05 0.616E+02 0.140E+03 0.195E-04 -.618E+02 0.586E+00 0.000E+00 0.243E+00 -.499E-04 -.746E-07 -.892E-03 0.141E+03 0.299E-05 -.616E+02 -.140E+03 -.195E-04 0.618E+02 -.586E+00 0.000E+00 -.243E+00 0.499E-04 0.746E-07 0.892E-03 -.348E+02 -.744E+02 -.641E+02 0.342E+02 0.738E+02 0.646E+02 0.539E+00 0.537E+00 -.389E+00 -.318E-02 0.658E-03 -.213E-02 0.348E+02 -.744E+02 0.641E+02 -.342E+02 0.738E+02 -.646E+02 -.539E+00 0.537E+00 0.389E+00 0.318E-02 0.658E-03 0.213E-02 0.348E+02 0.744E+02 0.641E+02 -.342E+02 -.738E+02 -.646E+02 -.539E+00 -.537E+00 0.389E+00 0.318E-02 -.658E-03 0.213E-02 -.348E+02 0.744E+02 -.641E+02 0.342E+02 -.738E+02 0.646E+02 0.539E+00 -.537E+00 -.389E+00 -.318E-02 -.658E-03 -.213E-02 -.819E-12 -.180E-13 -.223E-11 -.643E-12 -.285E-13 -.777E-13 -.969E-25 0.000E+00 0.000E+00 0.138E-11 0.140E-11 0.892E-12 -.746E-13 0.488E-13 0.331E-13 0.140E-13 0.103E-11 0.359E-13 0.000E+00 0.000E+00 0.000E+00 0.626E-12 0.436E-12 -.129E-11 -.348E-13 -.265E-13 0.354E-14 0.123E-11 0.333E-11 0.371E-12 0.000E+00 0.000E+00 0.000E+00 0.523E-12 0.968E-12 0.224E-11 0.102E-11 0.316E-11 0.228E-11 -.514E-11 -.469E-11 0.149E-11 -.258E-25 0.000E+00 0.207E-24 -.604E-12 -.126E-11 -.296E-12 -.115E+01 0.346E+00 0.128E+01 0.114E+01 -.178E+00 -.162E+01 -.134E-01 -.151E+00 0.339E+00 -.207E-03 0.333E-03 0.627E-03 0.115E+01 0.346E+00 -.128E+01 -.114E+01 -.178E+00 0.162E+01 0.134E-01 -.151E+00 -.339E+00 0.207E-03 0.333E-03 -.627E-03 0.115E+01 -.346E+00 -.128E+01 -.114E+01 0.178E+00 0.162E+01 0.134E-01 0.151E+00 -.339E+00 0.207E-03 -.333E-03 -.627E-03 -.115E+01 -.346E+00 0.128E+01 0.114E+01 0.178E+00 -.162E+01 -.134E-01 0.151E+00 0.339E+00 -.207E-03 -.333E-03 0.627E-03 -.534E+02 0.499E+01 -.626E+01 0.525E+02 -.691E+01 0.678E+01 0.935E+00 0.194E+01 -.569E+00 -.159E-02 0.316E-03 0.125E-02 0.534E+02 0.499E+01 0.626E+01 -.525E+02 -.691E+01 -.678E+01 -.935E+00 0.194E+01 0.569E+00 0.159E-02 0.316E-03 -.125E-02 0.534E+02 -.499E+01 0.626E+01 -.525E+02 0.691E+01 -.678E+01 -.935E+00 -.194E+01 0.569E+00 0.159E-02 -.316E-03 -.125E-02 -.534E+02 -.499E+01 -.626E+01 0.525E+02 0.691E+01 0.678E+01 0.935E+00 -.194E+01 -.569E+00 -.159E-02 -.316E-03 0.125E-02 0.526E+02 -.513E+01 0.129E+02 -.551E+02 0.668E+01 -.127E+02 0.248E+01 -.155E+01 -.115E+00 0.160E-02 0.661E-03 0.714E-03 -.526E+02 -.513E+01 -.129E+02 0.551E+02 0.668E+01 0.127E+02 -.248E+01 -.155E+01 0.115E+00 -.160E-02 0.661E-03 -.714E-03 -.526E+02 0.513E+01 -.129E+02 0.551E+02 -.668E+01 0.127E+02 -.248E+01 0.155E+01 0.115E+00 -.160E-02 -.661E-03 -.714E-03 0.526E+02 0.513E+01 0.129E+02 -.551E+02 -.668E+01 -.127E+02 0.248E+01 0.155E+01 -.115E+00 0.160E-02 -.661E-03 0.714E-03 0.115E+02 -.355E-06 -.558E+02 -.119E+02 0.105E-04 0.560E+02 0.366E+00 -.271E-19 -.229E+00 -.663E-03 -.560E-07 0.422E-02 -.115E+02 0.355E-06 0.558E+02 0.119E+02 -.105E-04 -.560E+02 -.366E+00 0.271E-19 0.229E+00 0.663E-03 0.560E-07 -.422E-02 0.378E+02 -.121E-06 0.746E+02 -.383E+02 0.768E-05 -.750E+02 0.583E+00 0.000E+00 0.436E+00 -.190E-03 -.334E-07 0.340E-02 -.378E+02 0.121E-06 -.746E+02 0.383E+02 -.768E-05 0.750E+02 -.583E+00 0.000E+00 -.436E+00 0.190E-03 0.334E-07 -.340E-02 0.216E+02 -.824E+02 0.307E+02 -.218E+02 0.826E+02 -.311E+02 0.238E+00 -.158E+00 0.410E+00 -.176E-02 0.108E-02 0.726E-04 -.216E+02 -.824E+02 -.307E+02 0.218E+02 0.826E+02 0.311E+02 -.238E+00 -.158E+00 -.410E+00 0.176E-02 0.108E-02 -.726E-04 -.216E+02 0.824E+02 -.307E+02 0.218E+02 -.826E+02 0.311E+02 -.238E+00 0.158E+00 -.410E+00 0.176E-02 -.108E-02 -.726E-04 0.216E+02 0.824E+02 0.307E+02 -.218E+02 -.826E+02 -.311E+02 0.238E+00 0.158E+00 0.410E+00 -.176E-02 -.108E-02 0.726E-04 0.238E+02 -.229E+03 0.100E+03 -.337E+02 0.265E+03 -.121E+03 0.999E+01 -.353E+02 0.204E+02 -.398E-04 -.129E-02 0.647E-03 -.238E+02 -.229E+03 -.100E+03 0.337E+02 0.265E+03 0.121E+03 -.999E+01 -.353E+02 -.204E+02 0.398E-04 -.129E-02 -.647E-03 -.238E+02 0.229E+03 -.100E+03 0.337E+02 -.265E+03 0.121E+03 -.999E+01 0.353E+02 -.204E+02 0.398E-04 0.129E-02 -.647E-03 0.238E+02 0.229E+03 0.100E+03 -.337E+02 -.265E+03 -.121E+03 0.999E+01 0.353E+02 0.204E+02 -.398E-04 0.129E-02 0.647E-03 0.108E+02 0.236E+03 0.113E+03 -.195E+02 -.271E+03 -.135E+03 0.871E+01 0.359E+02 0.223E+02 -.304E-02 -.231E-02 -.778E-04 -.108E+02 0.236E+03 -.113E+03 0.195E+02 -.271E+03 0.135E+03 -.871E+01 0.359E+02 -.223E+02 0.304E-02 -.231E-02 0.778E-04 -.108E+02 -.236E+03 -.113E+03 0.195E+02 0.271E+03 0.135E+03 -.871E+01 -.359E+02 -.223E+02 0.304E-02 0.231E-02 0.778E-04 0.108E+02 -.236E+03 0.113E+03 -.195E+02 0.271E+03 -.135E+03 0.871E+01 -.359E+02 0.223E+02 -.304E-02 0.231E-02 -.778E-04 0.361E+02 0.149E+02 -.234E+03 -.503E+02 -.171E+02 0.275E+03 0.143E+02 0.214E+01 -.411E+02 -.162E-02 0.253E-03 0.615E-03 -.361E+02 0.149E+02 0.234E+03 0.503E+02 -.171E+02 -.275E+03 -.143E+02 0.214E+01 0.411E+02 0.162E-02 0.252E-03 -.615E-03 -.361E+02 -.149E+02 0.234E+03 0.503E+02 0.171E+02 -.275E+03 -.143E+02 -.214E+01 0.411E+02 0.162E-02 -.253E-03 -.615E-03 0.361E+02 -.149E+02 -.234E+03 -.503E+02 0.171E+02 0.275E+03 0.143E+02 -.214E+01 -.411E+02 -.162E-02 -.252E-03 0.615E-03 -.119E+02 -.204E+03 0.983E+02 0.359E+01 0.238E+03 -.115E+03 0.837E+01 -.340E+02 0.163E+02 -.249E-02 0.340E-02 -.194E-03 0.119E+02 -.204E+03 -.983E+02 -.359E+01 0.238E+03 0.115E+03 -.837E+01 -.340E+02 -.163E+02 0.249E-02 0.340E-02 0.194E-03 0.119E+02 0.204E+03 -.983E+02 -.359E+01 -.238E+03 0.115E+03 -.837E+01 0.340E+02 -.163E+02 0.249E-02 -.340E-02 0.194E-03 -.119E+02 0.204E+03 0.983E+02 0.359E+01 -.238E+03 -.115E+03 0.837E+01 0.340E+02 0.163E+02 -.249E-02 -.340E-02 -.194E-03 0.679E+01 0.195E+03 0.103E+03 -.171E+02 -.228E+03 -.119E+03 0.103E+02 0.322E+02 0.161E+02 -.495E-03 0.209E-02 -.274E-03 -.679E+01 0.195E+03 -.103E+03 0.171E+02 -.228E+03 0.119E+03 -.103E+02 0.322E+02 -.161E+02 0.495E-03 0.209E-02 0.274E-03 -.679E+01 -.195E+03 -.103E+03 0.171E+02 0.228E+03 0.119E+03 -.103E+02 -.322E+02 -.161E+02 0.495E-03 -.209E-02 0.274E-03 0.679E+01 -.195E+03 0.103E+03 -.171E+02 0.228E+03 -.119E+03 0.103E+02 -.322E+02 0.161E+02 -.495E-03 -.209E-02 -.274E-03 0.249E+02 -.144E+02 -.225E+03 -.375E+02 0.160E+02 0.264E+03 0.126E+02 -.165E+01 -.388E+02 -.971E-03 0.542E-03 -.146E-02 -.249E+02 -.144E+02 0.225E+03 0.375E+02 0.160E+02 -.264E+03 -.126E+02 -.165E+01 0.388E+02 0.971E-03 0.542E-03 0.146E-02 -.249E+02 0.144E+02 0.225E+03 0.375E+02 -.160E+02 -.264E+03 -.126E+02 0.165E+01 0.388E+02 0.971E-03 -.542E-03 0.146E-02 0.249E+02 0.144E+02 -.225E+03 -.375E+02 -.160E+02 0.264E+03 0.126E+02 0.165E+01 -.388E+02 -.971E-03 -.542E-03 -.146E-02 -.247E+03 -.471E+02 -.122E+02 0.287E+03 0.535E+02 0.161E+02 -.403E+02 -.639E+01 -.391E+01 0.108E-02 0.657E-03 0.775E-03 0.247E+03 -.471E+02 0.122E+02 -.287E+03 0.535E+02 -.161E+02 0.403E+02 -.639E+01 0.391E+01 -.108E-02 0.657E-03 -.775E-03 0.247E+03 0.471E+02 0.122E+02 -.287E+03 -.535E+02 -.161E+02 0.403E+02 0.639E+01 0.391E+01 -.108E-02 -.657E-03 -.775E-03 -.247E+03 0.471E+02 -.122E+02 0.287E+03 -.535E+02 0.161E+02 -.403E+02 0.639E+01 -.391E+01 0.108E-02 -.657E-03 0.775E-03 -.279E+03 0.168E+02 -.228E+01 0.326E+03 -.186E+02 0.331E+01 -.469E+02 0.174E+01 -.105E+01 -.222E-02 0.688E-03 -.616E-03 0.279E+03 0.168E+02 0.228E+01 -.326E+03 -.186E+02 -.331E+01 0.469E+02 0.174E+01 0.105E+01 0.222E-02 0.688E-03 0.617E-03 0.279E+03 -.168E+02 0.228E+01 -.326E+03 0.186E+02 -.331E+01 0.469E+02 -.174E+01 0.105E+01 0.222E-02 -.688E-03 0.616E-03 -.279E+03 -.168E+02 -.228E+01 0.326E+03 0.186E+02 0.331E+01 -.469E+02 -.174E+01 -.105E+01 -.222E-02 -.688E-03 -.617E-03 -.131E+02 0.201E-05 -.124E+03 -.659E+00 0.207E-05 0.919E+02 0.137E+02 0.000E+00 0.325E+02 -.434E-02 0.239E-07 0.283E-02 0.131E+02 -.201E-05 0.124E+03 0.659E+00 -.207E-05 -.919E+02 -.137E+02 0.000E+00 -.325E+02 0.434E-02 -.239E-07 -.283E-02 0.710E+00 0.336E-05 -.110E+03 -.512E+01 -.390E-06 0.775E+02 0.443E+01 0.000E+00 0.329E+02 -.174E-03 0.102E-07 -.846E-03 -.710E+00 -.336E-05 0.110E+03 0.512E+01 0.390E-06 -.775E+02 -.443E+01 0.000E+00 -.329E+02 0.174E-03 -.102E-07 0.846E-03 0.267E+02 0.535E+02 -.100E+01 -.317E+02 -.215E+02 -.907E+01 0.503E+01 -.320E+02 0.101E+02 -.216E-03 0.866E-03 -.494E-03 -.267E+02 0.535E+02 0.100E+01 0.317E+02 -.215E+02 0.907E+01 -.503E+01 -.320E+02 -.101E+02 0.216E-03 0.866E-03 0.494E-03 -.267E+02 -.535E+02 0.100E+01 0.317E+02 0.215E+02 0.907E+01 -.503E+01 0.320E+02 -.101E+02 0.216E-03 -.866E-03 0.494E-03 0.267E+02 -.535E+02 -.100E+01 -.317E+02 0.215E+02 -.907E+01 0.503E+01 0.320E+02 0.101E+02 -.216E-03 -.866E-03 -.494E-03 0.189E+02 -.107E+03 0.157E+03 -.537E+02 0.100E+03 -.175E+03 0.347E+02 0.677E+01 0.186E+02 -.177E-02 0.949E-03 0.109E-02 -.189E+02 -.107E+03 -.157E+03 0.537E+02 0.100E+03 0.175E+03 -.347E+02 0.677E+01 -.186E+02 0.177E-02 0.949E-03 -.109E-02 -.189E+02 0.107E+03 -.157E+03 0.537E+02 -.100E+03 0.175E+03 -.347E+02 -.677E+01 -.186E+02 0.177E-02 -.949E-03 -.109E-02 0.189E+02 0.107E+03 0.157E+03 -.537E+02 -.100E+03 -.175E+03 0.347E+02 -.677E+01 0.186E+02 -.177E-02 -.949E-03 0.109E-02 0.230E+02 0.103E+03 0.121E+03 -.598E+02 -.906E+02 -.124E+03 0.368E+02 -.123E+02 0.328E+01 0.381E-03 0.683E-03 -.260E-02 -.230E+02 0.103E+03 -.121E+03 0.598E+02 -.906E+02 0.124E+03 -.368E+02 -.123E+02 -.328E+01 -.381E-03 0.683E-03 0.260E-02 -.230E+02 -.103E+03 -.121E+03 0.598E+02 0.906E+02 0.124E+03 -.368E+02 0.123E+02 -.328E+01 -.381E-03 -.683E-03 0.260E-02 0.230E+02 -.103E+03 0.121E+03 -.598E+02 0.906E+02 -.124E+03 0.368E+02 0.123E+02 0.328E+01 0.381E-03 -.683E-03 -.260E-02 -.160E+02 0.348E+02 -.289E+02 0.374E+02 -.127E+02 0.422E+02 -.214E+02 -.221E+02 -.132E+02 0.620E-03 -.799E-03 0.230E-02 0.160E+02 0.348E+02 0.289E+02 -.374E+02 -.127E+02 -.422E+02 0.214E+02 -.221E+02 0.132E+02 -.620E-03 -.799E-03 -.230E-02 0.160E+02 -.348E+02 0.289E+02 -.374E+02 0.127E+02 -.422E+02 0.214E+02 0.221E+02 0.132E+02 -.620E-03 0.799E-03 -.230E-02 -.160E+02 -.348E+02 -.289E+02 0.374E+02 0.127E+02 0.422E+02 -.214E+02 0.221E+02 -.132E+02 0.620E-03 0.799E-03 0.230E-02 0.352E+02 -.292E-05 -.527E+02 -.637E+02 -.120E-05 0.298E+02 0.285E+02 0.000E+00 0.229E+02 -.265E-02 0.306E-07 -.234E-02 -.352E+02 0.292E-05 0.527E+02 0.637E+02 0.120E-05 -.298E+02 -.285E+02 0.000E+00 -.229E+02 0.265E-02 -.306E-07 0.234E-02 -.735E+02 -.114E-05 -.375E+02 0.813E+02 0.509E-07 0.390E+02 -.788E+01 -.424E-21 -.146E+01 -.268E-03 -.140E-07 0.250E-03 0.735E+02 0.114E-05 0.375E+02 -.813E+02 -.509E-07 -.390E+02 0.788E+01 0.424E-21 0.146E+01 0.268E-03 0.140E-07 -.250E-03 0.315E+02 0.307E-06 -.943E+02 -.355E+02 0.456E-06 0.102E+03 0.406E+01 0.000E+00 -.745E+01 -.105E-03 -.794E-08 0.939E-04 -.315E+02 -.307E-06 0.943E+02 0.355E+02 -.456E-06 -.102E+03 -.406E+01 0.000E+00 0.745E+01 0.105E-03 0.793E-08 -.939E-04 -.537E+02 0.592E-06 -.390E+02 0.605E+02 0.376E-07 0.419E+02 -.681E+01 0.000E+00 -.280E+01 -.221E-03 0.746E-08 -.167E-03 0.537E+02 -.592E-06 0.390E+02 -.605E+02 -.376E-07 -.419E+02 0.681E+01 0.000E+00 0.280E+01 0.221E-03 -.746E-08 0.167E-03 0.480E+02 -.107E-06 -.901E+02 -.532E+02 0.151E-06 0.968E+02 0.518E+01 0.000E+00 -.668E+01 -.617E-05 0.477E-08 -.170E-03 -.480E+02 0.107E-06 0.901E+02 0.532E+02 -.151E-06 -.968E+02 -.518E+01 0.000E+00 0.668E+01 0.617E-05 -.477E-08 0.170E-03 -.360E+02 0.275E+02 -.489E+02 0.404E+02 -.294E+02 0.541E+02 -.438E+01 0.192E+01 -.517E+01 -.148E-03 0.523E-04 -.457E-03 0.360E+02 0.275E+02 0.489E+02 -.404E+02 -.294E+02 -.541E+02 0.438E+01 0.192E+01 0.517E+01 0.148E-03 0.523E-04 0.457E-03 0.360E+02 -.275E+02 0.489E+02 -.404E+02 0.294E+02 -.541E+02 0.438E+01 -.192E+01 0.517E+01 0.148E-03 -.523E-04 0.457E-03 -.360E+02 -.275E+02 -.489E+02 0.404E+02 0.294E+02 0.541E+02 -.438E+01 -.192E+01 -.517E+01 -.148E-03 -.523E-04 -.457E-03 0.416E+02 0.654E+02 0.192E+02 -.458E+02 -.716E+02 -.210E+02 0.416E+01 0.613E+01 0.183E+01 -.125E-03 0.174E-03 -.652E-04 -.416E+02 0.654E+02 -.192E+02 0.458E+02 -.716E+02 0.210E+02 -.416E+01 0.613E+01 -.183E+01 0.125E-03 0.174E-03 0.652E-04 -.416E+02 -.654E+02 -.192E+02 0.458E+02 0.716E+02 0.210E+02 -.416E+01 -.613E+01 -.183E+01 0.125E-03 -.174E-03 0.652E-04 0.416E+02 -.654E+02 0.192E+02 -.458E+02 0.716E+02 -.210E+02 0.416E+01 -.613E+01 0.183E+01 -.125E-03 -.174E-03 -.652E-04 -.628E+02 -.190E+02 0.463E+02 0.699E+02 0.187E+02 -.498E+02 -.698E+01 0.296E+00 0.351E+01 -.532E-03 0.174E-03 0.157E-03 0.628E+02 -.190E+02 -.463E+02 -.699E+02 0.187E+02 0.498E+02 0.698E+01 0.296E+00 -.351E+01 0.532E-03 0.174E-03 -.157E-03 0.628E+02 0.190E+02 -.463E+02 -.699E+02 -.187E+02 0.498E+02 0.698E+01 -.296E+00 -.351E+01 0.532E-03 -.174E-03 -.157E-03 -.628E+02 0.190E+02 0.463E+02 0.699E+02 -.187E+02 -.498E+02 -.698E+01 -.296E+00 0.351E+01 -.532E-03 -.174E-03 0.157E-03 -.181E+02 -.455E+02 -.243E+02 0.193E+02 0.491E+02 0.312E+02 -.118E+01 -.354E+01 -.692E+01 -.333E-03 0.115E-03 -.756E-05 0.181E+02 -.455E+02 0.243E+02 -.193E+02 0.491E+02 -.312E+02 0.118E+01 -.354E+01 0.692E+01 0.333E-03 0.115E-03 0.756E-05 0.181E+02 0.455E+02 0.243E+02 -.193E+02 -.491E+02 -.312E+02 0.118E+01 0.354E+01 0.692E+01 0.333E-03 -.115E-03 0.756E-05 -.181E+02 0.455E+02 -.243E+02 0.193E+02 -.491E+02 0.312E+02 -.118E+01 0.354E+01 -.692E+01 -.333E-03 -.115E-03 -.756E-05 -.525E+02 0.272E+02 0.663E+02 0.581E+02 -.276E+02 -.725E+02 -.559E+01 0.437E+00 0.624E+01 -.242E-03 0.644E-04 -.144E-04 0.525E+02 0.272E+02 -.663E+02 -.581E+02 -.276E+02 0.725E+02 0.559E+01 0.437E+00 -.624E+01 0.242E-03 0.644E-04 0.144E-04 0.525E+02 -.272E+02 -.663E+02 -.581E+02 0.276E+02 0.725E+02 0.559E+01 -.437E+00 -.624E+01 0.242E-03 -.644E-04 0.144E-04 -.525E+02 -.272E+02 0.663E+02 0.581E+02 0.276E+02 -.725E+02 -.559E+01 -.437E+00 0.624E+01 -.242E-03 -.644E-04 -.144E-04 -.313E+02 0.497E+02 -.229E+02 0.341E+02 -.536E+02 0.292E+02 -.273E+01 0.394E+01 -.636E+01 -.129E-03 0.140E-04 -.375E-03 0.313E+02 0.497E+02 0.229E+02 -.341E+02 -.536E+02 -.292E+02 0.273E+01 0.394E+01 0.636E+01 0.129E-03 0.139E-04 0.375E-03 0.313E+02 -.497E+02 0.229E+02 -.341E+02 0.536E+02 -.292E+02 0.273E+01 -.394E+01 0.636E+01 0.129E-03 -.140E-04 0.375E-03 -.313E+02 -.497E+02 -.229E+02 0.341E+02 0.536E+02 0.292E+02 -.273E+01 -.394E+01 -.636E+01 -.129E-03 -.139E-04 -.375E-03 -.299E+01 0.801E+02 -.256E+01 0.374E+01 -.879E+02 0.191E+01 -.778E+00 0.768E+01 0.643E+00 0.997E-04 -.730E-04 0.319E-03 0.299E+01 0.801E+02 0.256E+01 -.374E+01 -.879E+02 -.191E+01 0.778E+00 0.768E+01 -.643E+00 -.998E-04 -.730E-04 -.319E-03 0.299E+01 -.801E+02 0.256E+01 -.374E+01 0.879E+02 -.191E+01 0.778E+00 -.768E+01 -.643E+00 -.997E-04 0.730E-04 -.319E-03 -.299E+01 -.801E+02 -.256E+01 0.374E+01 0.879E+02 0.191E+01 -.778E+00 -.768E+01 0.643E+00 0.998E-04 0.730E-04 0.319E-03 0.468E+02 -.105E+02 0.214E+02 -.536E+02 0.122E+02 -.253E+02 0.677E+01 -.179E+01 0.383E+01 -.282E-03 0.122E-03 0.263E-03 -.468E+02 -.105E+02 -.214E+02 0.536E+02 0.122E+02 0.253E+02 -.677E+01 -.179E+01 -.383E+01 0.282E-03 0.122E-03 -.263E-03 -.468E+02 0.105E+02 -.214E+02 0.536E+02 -.122E+02 0.253E+02 -.677E+01 0.179E+01 -.383E+01 0.282E-03 -.122E-03 -.263E-03 0.468E+02 0.105E+02 0.214E+02 -.536E+02 -.122E+02 -.253E+02 0.677E+01 0.179E+01 0.383E+01 -.282E-03 -.122E-03 0.263E-03 -.592E+02 -.793E-06 0.159E+02 0.663E+02 -.128E-05 -.184E+02 -.706E+01 0.000E+00 0.249E+01 -.695E-03 0.138E-07 -.197E-03 0.592E+02 0.793E-06 -.159E+02 -.663E+02 0.128E-05 0.184E+02 0.706E+01 0.000E+00 -.249E+01 0.695E-03 -.138E-07 0.197E-03 0.131E+02 -.558E-07 -.802E+02 -.135E+02 -.115E-06 0.884E+02 0.384E+00 0.000E+00 -.814E+01 -.472E-03 0.630E-08 -.154E-03 -.131E+02 0.558E-07 0.802E+02 0.135E+02 0.115E-06 -.884E+02 -.384E+00 0.000E+00 0.814E+01 0.472E-03 -.630E-08 0.154E-03 ----------------------------------------------------------------------------------------------- -.599E-10 0.152E-10 0.876E-10 -.767E-12 -.149E-12 0.156E-12 -.711E-14 -.178E-14 0.107E-13 0.355E-10 -.105E-10 0.455E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44437 -0.00000 3.86900 -0.007604 -0.000000 -0.007581 5.54627 -0.00000 5.49359 0.007604 -0.000000 0.007581 2.93579 -0.00000 8.89975 -0.004021 -0.000000 0.002827 16.05485 -0.00000 0.46283 0.004021 -0.000000 -0.002827 23.03140 4.93554 7.79820 -0.004738 -0.001009 -0.003489 15.88080 4.93554 1.33434 0.004738 -0.001009 0.003489 5.92003 3.09426 1.44936 0.004738 0.001009 0.003489 13.07062 3.09426 7.91322 -0.004738 0.001009 -0.003489 9.49532 -0.00000 4.68129 -0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51493 4.01490 4.73880 -0.000000 -0.000000 0.000000 14.47571 4.01490 4.62378 -0.000000 -0.000000 0.000000 19.72895 4.01641 2.13658 -0.019241 -0.003960 0.001300 19.18325 4.01641 6.99597 0.019241 -0.003960 -0.001300 9.22247 4.01339 7.11099 0.019241 0.003960 -0.001300 9.76817 4.01339 2.25160 -0.019241 0.003960 0.001300 21.35398 5.27538 4.71778 -0.000212 0.004962 -0.034396 17.55822 5.27538 4.41476 0.000212 0.004962 0.034396 7.59745 2.75442 4.52978 0.000212 -0.004962 0.034396 11.39320 2.75442 4.83280 -0.000212 -0.004962 -0.034396 17.05961 2.75327 9.27191 -0.031429 -0.011133 -0.008355 21.85259 2.75327 -0.13936 0.031429 -0.011133 0.008355 11.89181 5.27654 -0.02434 0.031429 0.011133 0.008355 7.09884 5.27654 9.38692 -0.031429 0.011133 -0.008355 3.91024 -0.00000 2.56202 -0.006077 -0.000000 0.007126 15.08040 -0.00000 6.80056 0.006077 -0.000000 -0.007126 2.27437 -0.00000 5.80836 -0.017582 -0.000000 0.001662 16.71628 -0.00000 3.55422 0.017582 -0.000000 -0.001662 23.44676 6.23476 1.00669 0.004531 0.002521 0.005634 15.46545 6.23476 8.12586 -0.004531 0.002521 -0.005634 5.50467 1.79504 8.24087 -0.004531 -0.002521 -0.005634 13.48598 1.79504 1.12171 0.004531 -0.002521 0.005634 20.45944 3.86320 8.58091 -0.017367 0.038489 -0.017183 18.45277 3.86320 0.55164 0.017367 0.038489 0.017183 8.49199 4.16661 0.66666 0.017367 -0.038489 0.017183 10.49866 4.16661 8.69592 -0.017367 -0.038489 -0.017183 20.94652 4.16959 3.82200 0.002073 0.002767 0.010315 17.96568 4.16959 5.31054 -0.002073 0.002767 -0.010315 8.00490 3.86021 5.42556 -0.002073 -0.002767 -0.010315 10.98574 3.86021 3.93702 0.002073 -0.002767 0.010315 20.77361 5.08537 6.06169 0.008088 0.011683 -0.008495 18.13859 5.08537 3.07086 -0.008088 0.011683 0.008495 8.17782 2.94444 3.18587 -0.008088 -0.011683 0.008495 10.81283 2.94444 6.17671 0.008088 -0.011683 -0.008495 20.90964 6.59056 4.13184 -0.012885 0.006148 0.001941 18.00256 6.59056 5.00071 0.012885 0.006148 -0.001941 8.04178 1.43924 5.11573 0.012885 -0.006148 -0.001941 10.94886 1.43924 4.24685 -0.012885 -0.006148 0.001941 20.40515 1.45236 8.87797 -0.021970 -0.030618 0.003322 18.50705 1.45236 0.25457 0.021970 -0.030618 -0.003322 8.54627 6.57744 0.36959 0.021970 0.030618 -0.003322 10.44437 6.57744 8.99299 -0.021970 0.030618 0.003322 21.31540 2.95544 1.23789 0.007475 0.002291 0.010136 17.59680 2.95544 7.89465 -0.007475 0.002291 -0.010136 7.63602 5.07437 8.00967 -0.007475 -0.002291 -0.010136 11.35462 5.07437 1.35291 0.007475 -0.002291 0.010136 22.84154 5.34796 4.81836 -0.007410 -0.011650 0.005964 16.07066 5.34796 4.31419 0.007410 -0.011650 -0.005964 6.10988 2.68184 4.42920 0.007410 0.011650 -0.005964 12.88076 2.68184 4.93338 -0.007410 0.011650 0.005964 3.40136 2.69533 0.11010 -0.004572 0.009164 0.012745 15.58928 2.69533 9.25248 0.004572 0.009164 -0.012745 25.55006 5.33448 9.13747 0.004572 -0.009164 -0.012745 13.36214 5.33448 -0.00492 -0.004572 -0.009164 0.012745 0.74451 -0.00000 1.93502 -0.017682 -0.000000 0.010569 18.24614 -0.00000 7.42756 0.017682 -0.000000 -0.010569 10.01299 -0.00000 6.64533 0.018087 -0.000000 0.001136 8.97766 -0.00000 2.71725 -0.018087 -0.000000 -0.001136 3.65573 2.74824 6.13229 0.018756 -0.034921 0.014358 15.33491 2.74824 3.23029 -0.018756 -0.034921 -0.014358 25.29569 5.28156 3.11528 -0.018756 0.034921 -0.014358 13.61651 5.28156 6.01727 0.018756 0.034921 0.014358 20.45182 5.84102 1.48797 -0.003352 0.003167 -0.013067 18.46039 5.84102 7.64458 0.003352 0.003167 0.013067 8.49961 2.18878 7.75960 0.003352 -0.003167 0.013067 10.49104 2.18878 1.60299 -0.003352 -0.003167 -0.013067 19.85555 2.19851 6.23322 -0.004899 -0.001414 -0.032881 19.05665 2.19851 2.89933 0.004899 -0.001414 0.032881 9.09588 5.83130 3.01434 0.004899 0.001414 0.032881 9.89477 5.83130 6.34824 -0.004899 0.001414 -0.032881 3.61048 2.99879 3.19935 -0.013960 0.013639 -0.006651 15.38017 2.99879 6.16323 0.013960 0.013639 0.006651 25.34095 5.03101 6.04821 0.013960 -0.013639 0.006651 13.57126 5.03101 3.08434 -0.013960 -0.013639 -0.006651 12.29587 -0.00000 7.92103 0.014889 -0.000000 -0.014227 6.69477 -0.00000 1.44155 -0.014889 -0.000000 0.014227 1.70845 -0.00000 2.13025 -0.013625 -0.000000 -0.007507 17.28220 -0.00000 7.23234 0.013625 -0.000000 0.007507 0.29067 -0.00000 2.79405 0.014364 -0.000000 0.008155 18.69997 -0.00000 6.56854 -0.014364 -0.000000 -0.008155 10.93144 -0.00000 7.03923 0.000905 -0.000000 0.006251 8.05921 -0.00000 2.32335 -0.000905 -0.000000 -0.006251 9.42214 -0.00000 7.41645 -0.004856 -0.000000 0.000647 9.56851 -0.00000 1.94613 0.004856 -0.000000 -0.000647 4.27692 2.45224 6.86683 -0.014216 0.005597 -0.012925 14.71372 2.45224 2.49575 0.014216 0.005597 0.012925 24.67450 5.57757 2.38073 0.014216 -0.005597 0.012925 14.23770 5.57757 6.75181 -0.014216 -0.005597 -0.012925 3.12772 1.93955 5.90331 0.009658 0.012387 0.004277 15.86293 1.93955 3.45927 -0.009658 0.012387 -0.004277 25.82371 6.09025 3.34425 -0.009658 -0.012387 -0.004277 13.08850 6.09025 5.78830 0.009658 -0.012387 0.004277 21.34596 5.80650 1.06591 0.006769 0.005948 -0.000304 17.56624 5.80650 8.06664 -0.006769 0.005948 0.000304 7.60547 2.22330 8.18166 -0.006769 -0.005948 0.000304 11.38518 2.22330 1.18093 0.006769 -0.005948 -0.000304 20.62259 6.28264 2.35549 0.005874 0.006444 0.000545 18.28961 6.28264 6.77706 -0.005874 0.006444 -0.000545 8.32883 1.74716 6.89208 -0.005874 -0.006444 -0.000545 10.66181 1.74716 2.47051 0.005874 -0.006444 0.000545 20.52209 2.14386 5.52406 -0.001666 0.009682 0.002298 18.39011 2.14386 3.60849 0.001666 0.009682 -0.002298 8.42933 5.88594 3.72351 0.001666 -0.009682 -0.002298 10.56132 5.88594 5.63907 -0.001666 -0.009682 0.002298 20.21785 1.70831 7.00941 0.011013 -0.013330 0.001192 18.69435 1.70831 2.12314 -0.011013 -0.013330 -0.001192 8.73357 6.32149 2.23816 -0.011013 0.013330 -0.001192 10.25707 6.32149 7.12442 0.011013 0.013330 0.001192 3.70120 2.01768 3.11115 -0.004641 -0.009777 0.005789 15.28944 2.01768 6.25143 0.004641 -0.009777 -0.005789 25.25022 6.01213 6.13642 0.004641 0.009777 -0.005789 13.66198 6.01213 2.99613 -0.004641 0.009777 0.005789 22.69223 3.20717 2.49393 0.015028 -0.001514 0.010587 16.21997 3.20717 6.63862 -0.015028 -0.001514 -0.010587 6.25919 4.82264 6.75364 -0.015028 0.001514 -0.010587 12.73145 4.82264 2.60894 0.015028 0.001514 0.010587 13.24189 -0.00000 7.61943 -0.013605 -0.000000 -0.001905 5.74875 -0.00000 1.74315 0.013605 -0.000000 0.001905 12.27727 -0.00000 8.90166 -0.011827 -0.000000 -0.001169 6.71337 -0.00000 0.46093 0.011827 -0.000000 0.001169 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8492286334 eV energy without entropy= -689.8492286334 energy(sigma->0) = -689.84922863 d Force = 0.1395661E-03[ 0.234E-04, 0.256E-03] d Energy = 0.2031024E-03-0.635E-04 d Force =-0.2216915E+00[-0.222E+00,-0.222E+00] d Ewald = 0.3434157E+00-0.565E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1178691E-02 (-0.3211871E-01) number of electron 560.0000006 magnetization augmentation part 35.0810335 magnetization free energy = -0.677552857142E+03 energy without entropy= -0.677552857142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5483919E-03 (-0.7184830E-03) number of electron 560.0000006 magnetization augmentation part 35.0849232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9840 0.9840 free energy = -0.677553405534E+03 energy without entropy= -0.677553405534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5429456E-04 (-0.2047875E-04) number of electron 560.0000006 magnetization augmentation part 35.0858214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3948 1.0837 1.7059 free energy = -0.677553351239E+03 energy without entropy= -0.677553351239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1517472E-04 (-0.8341710E-05) number of electron 560.0000006 magnetization augmentation part 35.0852211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3656 2.2091 0.9438 0.9438 free energy = -0.677553336064E+03 energy without entropy= -0.677553336064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2094632E-05 (-0.1364941E-05) number of electron 560.0000006 magnetization augmentation part 35.0852211 magnetization free energy = -0.677553338159E+03 energy without entropy= -0.677553338159E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5413 2 -35.5413 3 -35.1640 4 -35.1640 5 -35.0886 6 -35.0886 7 -35.0886 8 -35.0886 9 -39.1733 10 -39.2103 11 -39.0910 12 -39.0911 13 -39.0775 14 -39.0775 15 -39.0775 16 -39.0775 17 -95.1594 18 -95.1594 19 -95.1594 20 -95.1594 21 -94.8774 22 -94.8774 23 -94.8774 24 -94.8774 25 -93.9008 26 -93.9008 27 -93.3610 28 -93.3610 29 -93.2624 30 -93.2624 31 -93.2624 32 -93.2624 33 -74.4381 34 -74.4381 35 -74.4381 36 -74.4381 37 -74.6532 38 -74.6532 39 -74.6532 40 -74.6532 41 -74.6446 42 -74.6446 43 -74.6446 44 -74.6446 45 -74.8365 46 -74.8365 47 -74.8365 48 -74.8365 49 -74.6176 50 -74.6176 51 -74.6176 52 -74.6176 53 -74.5381 54 -74.5381 55 -74.5381 56 -74.5381 57 -74.7309 58 -74.7309 59 -74.7309 60 -74.7309 61 -74.2070 62 -74.2070 63 -74.2070 64 -74.2070 65 -75.2408 66 -75.2408 67 -74.9329 68 -74.9329 69 -75.1329 70 -75.1329 71 -75.1329 72 -75.1329 73 -74.8863 74 -74.8863 75 -74.8863 76 -74.8863 77 -75.3561 78 -75.3561 79 -75.3561 80 -75.3561 81 -75.1637 82 -75.1637 83 -75.1637 84 -75.1637 85 -75.0947 86 -75.0947 87 -38.7588 88 -38.7588 89 -39.1476 90 -39.1476 91 -38.0784 92 -38.0784 93 -39.0078 94 -39.0078 95 -38.2809 96 -38.2808 97 -38.2809 98 -38.2808 99 -38.5966 100 -38.5966 101 -38.5966 102 -38.5966 103 -38.2731 104 -38.2731 105 -38.2731 106 -38.2731 107 -38.5239 108 -38.5239 109 -38.5239 110 -38.5239 111 -39.1177 112 -39.1177 113 -39.1177 114 -39.1177 115 -38.7980 116 -38.7980 117 -38.7980 118 -38.7980 119 -38.6520 120 -38.6521 121 -38.6520 122 -38.6521 123 -38.5118 124 -38.5118 125 -38.5118 126 -38.5118 127 -38.5981 128 -38.5981 129 -38.7715 130 -38.7715 E-fermi : -0.2859 XC(G=0): -8.5149 alpha+bet : -7.6872 Fermi energy: -0.2858965116 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2572 2.00000 2 -28.2572 2.00000 3 -27.8978 2.00000 4 -27.8977 2.00000 5 -27.8172 2.00000 6 -27.8172 2.00000 7 -27.8111 2.00000 8 -27.8110 2.00000 9 -23.5739 2.00000 10 -23.5653 2.00000 11 -23.5089 2.00000 12 -23.5061 2.00000 13 -23.2846 2.00000 14 -23.2790 2.00000 15 -23.2249 2.00000 16 -23.2204 2.00000 17 -20.1215 2.00000 18 -20.0982 2.00000 19 -20.0592 2.00000 20 -20.0384 2.00000 21 -19.9629 2.00000 22 -19.9409 2.00000 23 -19.9274 2.00000 24 -19.9246 2.00000 25 -19.8778 2.00000 26 -19.8587 2.00000 27 -19.8323 2.00000 28 -19.8312 2.00000 29 -19.7434 2.00000 30 -19.7400 2.00000 31 -19.7107 2.00000 32 -19.7042 2.00000 33 -19.6972 2.00000 34 -19.6873 2.00000 35 -19.6782 2.00000 36 -19.6694 2.00000 37 -19.4427 2.00000 38 -19.4146 2.00000 39 -19.3919 2.00000 40 -19.3907 2.00000 41 -19.3403 2.00000 42 -19.3383 2.00000 43 -19.3220 2.00000 44 -19.3189 2.00000 45 -19.2998 2.00000 46 -19.2978 2.00000 47 -19.2471 2.00000 48 -19.2362 2.00000 49 -19.2151 2.00000 50 -19.1732 2.00000 51 -19.1275 2.00000 52 -19.1078 2.00000 53 -19.1029 2.00000 54 -19.0915 2.00000 55 -19.0433 2.00000 56 -19.0414 2.00000 57 -19.0408 2.00000 58 -19.0259 2.00000 59 -18.9908 2.00000 60 -18.9686 2.00000 61 -18.9336 2.00000 62 -18.9080 2.00000 63 -13.5519 2.00000 64 -13.5506 2.00000 65 -13.0074 2.00000 66 -13.0021 2.00000 67 -12.9417 2.00000 68 -12.9393 2.00000 69 -12.8742 2.00000 70 -12.8712 2.00000 71 -11.7581 2.00000 72 -11.7563 2.00000 73 -11.7552 2.00000 74 -11.7551 2.00000 75 -11.7318 2.00000 76 -11.7317 2.00000 77 -11.4325 2.00000 78 -11.4273 2.00000 79 -11.4033 2.00000 80 -11.4028 2.00000 81 -11.3972 2.00000 82 -11.3960 2.00000 83 -11.3832 2.00000 84 -11.3827 2.00000 85 -11.3583 2.00000 86 -11.3563 2.00000 87 -11.3306 2.00000 88 -11.3265 2.00000 89 -11.3041 2.00000 90 -11.3013 2.00000 91 -11.3008 2.00000 92 -11.2991 2.00000 93 -11.2893 2.00000 94 -11.2871 2.00000 95 -9.6227 2.00000 96 -9.4560 2.00000 97 -9.4169 2.00000 98 -9.2641 2.00000 99 -9.2527 2.00000 100 -9.0303 2.00000 101 -9.0203 2.00000 102 -8.8698 2.00000 103 -8.1695 2.00000 104 -8.0444 2.00000 105 -7.9567 2.00000 106 -7.8976 2.00000 107 -7.8934 2.00000 108 -7.8646 2.00000 109 -7.8076 2.00000 110 -7.7876 2.00000 111 -7.7793 2.00000 112 -7.6921 2.00000 113 -7.6819 2.00000 114 -7.6480 2.00000 115 -7.6370 2.00000 116 -7.6150 2.00000 117 -7.5706 2.00000 118 -7.5436 2.00000 119 -7.4973 2.00000 120 -7.4912 2.00000 121 -7.4342 2.00000 122 -7.3513 2.00000 123 -7.3458 2.00000 124 -7.2397 2.00000 125 -7.1580 2.00000 126 -7.1554 2.00000 127 -7.1251 2.00000 128 -7.0439 2.00000 129 -6.9432 2.00000 130 -6.9015 2.00000 131 -6.8081 2.00000 132 -6.8008 2.00000 133 -6.7652 2.00000 134 -6.7479 2.00000 135 -6.7017 2.00000 136 -6.6643 2.00000 137 -6.5514 2.00000 138 -6.5431 2.00000 139 -6.5415 2.00000 140 -6.4229 2.00000 141 -6.4017 2.00000 142 -6.3982 2.00000 143 -6.2738 2.00000 144 -6.2661 2.00000 145 -6.1134 2.00000 146 -6.1098 2.00000 147 -5.9245 2.00000 148 -5.8842 2.00000 149 -5.5319 2.00000 150 -5.4962 2.00000 151 -5.3602 2.00000 152 -5.3427 2.00000 153 -5.1313 2.00000 154 -5.0803 2.00000 155 -5.0653 2.00000 156 -5.0131 2.00000 157 -5.0046 2.00000 158 -4.8450 2.00000 159 -4.7508 2.00000 160 -4.7358 2.00000 161 -4.7263 2.00000 162 -4.6206 2.00000 163 -4.6170 2.00000 164 -4.5698 2.00000 165 -4.5175 2.00000 166 -4.4865 2.00000 167 -4.3346 2.00000 168 -4.3206 2.00000 169 -3.9674 2.00000 170 -3.8822 2.00000 171 -3.8525 2.00000 172 -3.8147 2.00000 173 -3.7821 2.00000 174 -3.7569 2.00000 175 -3.6806 2.00000 176 -3.6517 2.00000 177 -3.6406 2.00000 178 -3.6044 2.00000 179 -3.5668 2.00000 180 -3.5170 2.00000 181 -3.4299 2.00000 182 -3.4215 2.00000 183 -3.4172 2.00000 184 -3.3994 2.00000 185 -3.3641 2.00000 186 -3.3452 2.00000 187 -3.3194 2.00000 188 -3.2900 2.00000 189 -3.2868 2.00000 190 -3.2615 2.00000 191 -3.2036 2.00000 192 -3.1615 2.00000 193 -3.1438 2.00000 194 -3.1188 2.00000 195 -3.0852 2.00000 196 -3.0109 2.00000 197 -3.0046 2.00000 198 -2.9902 2.00000 199 -2.9702 2.00000 200 -2.9162 2.00000 201 -2.9021 2.00000 202 -2.8278 2.00000 203 -2.7702 2.00000 204 -2.7607 2.00000 205 -2.7521 2.00000 206 -2.7187 2.00000 207 -2.7037 2.00000 208 -2.6875 2.00000 209 -2.5748 2.00000 210 -2.5582 2.00000 211 -2.4706 2.00000 212 -2.4400 2.00000 213 -2.4367 2.00000 214 -2.4236 2.00000 215 -2.3617 2.00000 216 -2.3526 2.00000 217 -2.3476 2.00000 218 -2.2797 2.00000 219 -2.2642 2.00000 220 -2.1884 2.00000 221 -2.1169 2.00000 222 -2.1077 2.00000 223 -2.1015 2.00000 224 -1.9720 2.00000 225 -1.9708 2.00000 226 -1.9575 2.00000 227 -1.9413 2.00000 228 -1.9245 2.00000 229 -1.7159 2.00000 230 -1.7159 2.00000 231 -1.7125 2.00000 232 -1.6939 2.00000 233 -1.6607 2.00000 234 -1.6557 2.00000 235 -1.5972 2.00000 236 -1.5601 2.00000 237 -1.4637 2.00000 238 -1.4580 2.00000 239 -1.4516 2.00000 240 -1.3788 2.00000 241 -1.3458 2.00000 242 -1.3414 2.00000 243 -1.3309 2.00000 244 -1.3283 2.00000 245 -1.2996 2.00000 246 -1.2540 2.00000 247 -1.2499 2.00000 248 -1.2291 2.00000 249 -1.2253 2.00000 250 -1.2027 2.00000 251 -1.1654 2.00000 252 -1.1379 2.00000 253 -1.1325 2.00000 254 -1.1068 2.00000 255 -1.1042 2.00000 256 -1.0902 2.00000 257 -1.0726 2.00000 258 -1.0639 2.00000 259 -1.0470 2.00000 260 -1.0382 2.00000 261 -1.0188 2.00000 262 -1.0174 2.00000 263 -1.0095 2.00000 264 -1.0059 2.00000 265 -0.9996 2.00000 266 -0.9838 2.00000 267 -0.9315 2.00000 268 -0.9270 2.00000 269 -0.9007 2.00000 270 -0.8804 2.00000 271 -0.8399 2.00000 272 -0.8385 2.00000 273 -0.8369 2.00000 274 -0.8087 2.00000 275 -0.7333 2.00000 276 -0.7290 2.00000 277 -0.7280 2.00000 278 -0.7214 2.00000 279 -0.5303 2.00000 280 -0.5199 2.00000 281 4.4198 0.00000 282 5.5472 0.00000 283 5.7329 0.00000 284 6.0379 0.00000 285 6.1542 0.00000 286 6.3190 0.00000 287 6.3750 0.00000 288 6.4369 0.00000 289 6.5864 0.00000 290 6.6756 0.00000 291 6.7889 0.00000 292 6.8773 0.00000 293 6.9473 0.00000 294 6.9677 0.00000 295 7.1134 0.00000 296 7.1275 0.00000 297 7.1592 0.00000 298 7.2167 0.00000 299 7.3618 0.00000 300 7.4401 0.00000 301 7.4401 0.00000 302 7.4539 0.00000 303 7.5364 0.00000 304 7.5431 0.00000 305 7.5555 0.00000 306 7.5864 0.00000 307 7.5883 0.00000 308 7.6860 0.00000 309 7.7263 0.00000 310 7.7490 0.00000 311 7.7883 0.00000 312 7.7920 0.00000 313 7.8115 0.00000 314 7.9018 0.00000 315 7.9036 0.00000 316 7.9124 0.00000 317 7.9554 0.00000 318 7.9599 0.00000 319 7.9884 0.00000 320 8.0336 0.00000 321 8.0345 0.00000 322 8.0744 0.00000 323 8.1087 0.00000 324 8.1754 0.00000 325 8.2215 0.00000 326 8.2282 0.00000 327 8.2301 0.00000 328 8.2570 0.00000 329 8.3314 0.00000 330 8.3662 0.00000 331 8.4104 0.00000 332 8.4557 0.00000 333 8.4585 0.00000 334 8.4661 0.00000 335 8.4857 0.00000 336 8.5365 0.00000 337 8.5513 0.00000 338 8.5704 0.00000 339 8.6715 0.00000 340 8.6885 0.00000 341 8.6929 0.00000 342 8.7212 0.00000 343 8.7308 0.00000 344 8.7568 0.00000 345 8.7731 0.00000 346 8.8219 0.00000 347 8.8564 0.00000 348 8.8931 0.00000 349 8.9135 0.00000 350 8.9960 0.00000 351 8.9982 0.00000 352 9.0049 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2572 2.00000 2 -28.2572 2.00000 3 -27.8977 2.00000 4 -27.8977 2.00000 5 -27.8172 2.00000 6 -27.8172 2.00000 7 -27.8110 2.00000 8 -27.8110 2.00000 9 -23.5732 2.00000 10 -23.5661 2.00000 11 -23.5097 2.00000 12 -23.5053 2.00000 13 -23.2850 2.00000 14 -23.2786 2.00000 15 -23.2245 2.00000 16 -23.2209 2.00000 17 -20.1214 2.00000 18 -20.0977 2.00000 19 -20.0595 2.00000 20 -20.0394 2.00000 21 -19.9608 2.00000 22 -19.9397 2.00000 23 -19.9281 2.00000 24 -19.9259 2.00000 25 -19.8784 2.00000 26 -19.8589 2.00000 27 -19.8326 2.00000 28 -19.8316 2.00000 29 -19.7418 2.00000 30 -19.7413 2.00000 31 -19.7143 2.00000 32 -19.7014 2.00000 33 -19.6947 2.00000 34 -19.6857 2.00000 35 -19.6824 2.00000 36 -19.6682 2.00000 37 -19.4410 2.00000 38 -19.4148 2.00000 39 -19.3938 2.00000 40 -19.3912 2.00000 41 -19.3441 2.00000 42 -19.3348 2.00000 43 -19.3214 2.00000 44 -19.3200 2.00000 45 -19.3002 2.00000 46 -19.2953 2.00000 47 -19.2539 2.00000 48 -19.2326 2.00000 49 -19.2077 2.00000 50 -19.1786 2.00000 51 -19.1264 2.00000 52 -19.1079 2.00000 53 -19.1026 2.00000 54 -19.0925 2.00000 55 -19.0432 2.00000 56 -19.0418 2.00000 57 -19.0409 2.00000 58 -19.0252 2.00000 59 -18.9908 2.00000 60 -18.9684 2.00000 61 -18.9336 2.00000 62 -18.9082 2.00000 63 -13.5512 2.00000 64 -13.5512 2.00000 65 -13.0051 2.00000 66 -13.0046 2.00000 67 -12.9407 2.00000 68 -12.9404 2.00000 69 -12.8728 2.00000 70 -12.8724 2.00000 71 -11.7576 2.00000 72 -11.7570 2.00000 73 -11.7553 2.00000 74 -11.7550 2.00000 75 -11.7318 2.00000 76 -11.7317 2.00000 77 -11.4304 2.00000 78 -11.4302 2.00000 79 -11.4041 2.00000 80 -11.4040 2.00000 81 -11.3941 2.00000 82 -11.3939 2.00000 83 -11.3849 2.00000 84 -11.3844 2.00000 85 -11.3571 2.00000 86 -11.3571 2.00000 87 -11.3284 2.00000 88 -11.3284 2.00000 89 -11.3029 2.00000 90 -11.3025 2.00000 91 -11.3005 2.00000 92 -11.3002 2.00000 93 -11.2881 2.00000 94 -11.2880 2.00000 95 -9.6114 2.00000 96 -9.4856 2.00000 97 -9.4022 2.00000 98 -9.2869 2.00000 99 -9.2029 2.00000 100 -9.0809 2.00000 101 -8.9897 2.00000 102 -8.8749 2.00000 103 -8.1607 2.00000 104 -8.0459 2.00000 105 -7.9900 2.00000 106 -7.8935 2.00000 107 -7.8736 2.00000 108 -7.8599 2.00000 109 -7.8044 2.00000 110 -7.8029 2.00000 111 -7.7416 2.00000 112 -7.7408 2.00000 113 -7.6511 2.00000 114 -7.6482 2.00000 115 -7.6193 2.00000 116 -7.6103 2.00000 117 -7.5724 2.00000 118 -7.5687 2.00000 119 -7.4944 2.00000 120 -7.4866 2.00000 121 -7.4234 2.00000 122 -7.3681 2.00000 123 -7.3079 2.00000 124 -7.2527 2.00000 125 -7.1798 2.00000 126 -7.1509 2.00000 127 -7.1294 2.00000 128 -7.1222 2.00000 129 -6.8873 2.00000 130 -6.8726 2.00000 131 -6.8361 2.00000 132 -6.8015 2.00000 133 -6.7582 2.00000 134 -6.7101 2.00000 135 -6.7024 2.00000 136 -6.6615 2.00000 137 -6.5943 2.00000 138 -6.5557 2.00000 139 -6.5226 2.00000 140 -6.4173 2.00000 141 -6.4076 2.00000 142 -6.3992 2.00000 143 -6.2698 2.00000 144 -6.2679 2.00000 145 -6.1197 2.00000 146 -6.1014 2.00000 147 -5.9166 2.00000 148 -5.8927 2.00000 149 -5.5207 2.00000 150 -5.5034 2.00000 151 -5.3802 2.00000 152 -5.3394 2.00000 153 -5.1093 2.00000 154 -5.0933 2.00000 155 -5.0704 2.00000 156 -5.0158 2.00000 157 -4.9347 2.00000 158 -4.9033 2.00000 159 -4.7566 2.00000 160 -4.7493 2.00000 161 -4.6621 2.00000 162 -4.6422 2.00000 163 -4.6046 2.00000 164 -4.5872 2.00000 165 -4.5159 2.00000 166 -4.5066 2.00000 167 -4.3420 2.00000 168 -4.3172 2.00000 169 -3.9770 2.00000 170 -3.8959 2.00000 171 -3.8321 2.00000 172 -3.8125 2.00000 173 -3.7794 2.00000 174 -3.7507 2.00000 175 -3.6987 2.00000 176 -3.6885 2.00000 177 -3.6050 2.00000 178 -3.5991 2.00000 179 -3.5718 2.00000 180 -3.5388 2.00000 181 -3.4271 2.00000 182 -3.4223 2.00000 183 -3.4005 2.00000 184 -3.3877 2.00000 185 -3.3452 2.00000 186 -3.3429 2.00000 187 -3.3234 2.00000 188 -3.3148 2.00000 189 -3.2747 2.00000 190 -3.2606 2.00000 191 -3.2137 2.00000 192 -3.1410 2.00000 193 -3.1359 2.00000 194 -3.1072 2.00000 195 -3.0818 2.00000 196 -3.0497 2.00000 197 -3.0433 2.00000 198 -2.9992 2.00000 199 -2.9503 2.00000 200 -2.8939 2.00000 201 -2.8647 2.00000 202 -2.8536 2.00000 203 -2.7588 2.00000 204 -2.7577 2.00000 205 -2.7371 2.00000 206 -2.7239 2.00000 207 -2.7071 2.00000 208 -2.6917 2.00000 209 -2.5839 2.00000 210 -2.5518 2.00000 211 -2.4618 2.00000 212 -2.4590 2.00000 213 -2.4095 2.00000 214 -2.4069 2.00000 215 -2.3664 2.00000 216 -2.3573 2.00000 217 -2.3513 2.00000 218 -2.3211 2.00000 219 -2.2678 2.00000 220 -2.1636 2.00000 221 -2.1257 2.00000 222 -2.1035 2.00000 223 -2.0934 2.00000 224 -1.9804 2.00000 225 -1.9755 2.00000 226 -1.9532 2.00000 227 -1.9460 2.00000 228 -1.9319 2.00000 229 -1.7160 2.00000 230 -1.7129 2.00000 231 -1.6985 2.00000 232 -1.6850 2.00000 233 -1.6768 2.00000 234 -1.6308 2.00000 235 -1.5839 2.00000 236 -1.5807 2.00000 237 -1.4782 2.00000 238 -1.4759 2.00000 239 -1.4339 2.00000 240 -1.3703 2.00000 241 -1.3692 2.00000 242 -1.3443 2.00000 243 -1.3152 2.00000 244 -1.3128 2.00000 245 -1.2944 2.00000 246 -1.2644 2.00000 247 -1.2596 2.00000 248 -1.2439 2.00000 249 -1.2183 2.00000 250 -1.1854 2.00000 251 -1.1753 2.00000 252 -1.1398 2.00000 253 -1.1364 2.00000 254 -1.1338 2.00000 255 -1.1016 2.00000 256 -1.0966 2.00000 257 -1.0846 2.00000 258 -1.0494 2.00000 259 -1.0394 2.00000 260 -1.0286 2.00000 261 -1.0239 2.00000 262 -1.0081 2.00000 263 -0.9993 2.00000 264 -0.9969 2.00000 265 -0.9739 2.00000 266 -0.9589 2.00000 267 -0.9494 2.00000 268 -0.9339 2.00000 269 -0.9129 2.00000 270 -0.8931 2.00000 271 -0.8715 2.00000 272 -0.8387 2.00000 273 -0.8383 2.00000 274 -0.8042 2.00000 275 -0.7497 2.00000 276 -0.7352 2.00000 277 -0.7229 2.00000 278 -0.6802 2.00000 279 -0.5392 2.00000 280 -0.5281 2.00000 281 4.7686 0.00000 282 4.9301 0.00000 283 5.8457 0.00000 284 5.9131 0.00000 285 6.1844 0.00000 286 6.3677 0.00000 287 6.3940 0.00000 288 6.4964 0.00000 289 6.6435 0.00000 290 6.7587 0.00000 291 6.8804 0.00000 292 6.9682 0.00000 293 7.0142 0.00000 294 7.0355 0.00000 295 7.0496 0.00000 296 7.1823 0.00000 297 7.1888 0.00000 298 7.2969 0.00000 299 7.3093 0.00000 300 7.3187 0.00000 301 7.3893 0.00000 302 7.4017 0.00000 303 7.5001 0.00000 304 7.5510 0.00000 305 7.5715 0.00000 306 7.6081 0.00000 307 7.6480 0.00000 308 7.6529 0.00000 309 7.6729 0.00000 310 7.7274 0.00000 311 7.7500 0.00000 312 7.7724 0.00000 313 7.7943 0.00000 314 7.8157 0.00000 315 7.8514 0.00000 316 7.9032 0.00000 317 7.9210 0.00000 318 7.9738 0.00000 319 7.9977 0.00000 320 8.0247 0.00000 321 8.0533 0.00000 322 8.1117 0.00000 323 8.1134 0.00000 324 8.1647 0.00000 325 8.2248 0.00000 326 8.2280 0.00000 327 8.2537 0.00000 328 8.2750 0.00000 329 8.3275 0.00000 330 8.3367 0.00000 331 8.3455 0.00000 332 8.3959 0.00000 333 8.4368 0.00000 334 8.4794 0.00000 335 8.5198 0.00000 336 8.5613 0.00000 337 8.5638 0.00000 338 8.6103 0.00000 339 8.6345 0.00000 340 8.6923 0.00000 341 8.7126 0.00000 342 8.7148 0.00000 343 8.7282 0.00000 344 8.7594 0.00000 345 8.7825 0.00000 346 8.8175 0.00000 347 8.8853 0.00000 348 8.9126 0.00000 349 8.9259 0.00000 350 8.9562 0.00000 351 8.9778 0.00000 352 9.0199 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2572 2.00000 2 -28.2572 2.00000 3 -27.8978 2.00000 4 -27.8977 2.00000 5 -27.8172 2.00000 6 -27.8172 2.00000 7 -27.8111 2.00000 8 -27.8110 2.00000 9 -23.5725 2.00000 10 -23.5668 2.00000 11 -23.5105 2.00000 12 -23.5045 2.00000 13 -23.2855 2.00000 14 -23.2782 2.00000 15 -23.2240 2.00000 16 -23.2213 2.00000 17 -20.1217 2.00000 18 -20.0979 2.00000 19 -20.0591 2.00000 20 -20.0386 2.00000 21 -19.9588 2.00000 22 -19.9406 2.00000 23 -19.9286 2.00000 24 -19.9272 2.00000 25 -19.8792 2.00000 26 -19.8579 2.00000 27 -19.8346 2.00000 28 -19.8303 2.00000 29 -19.7427 2.00000 30 -19.7400 2.00000 31 -19.7166 2.00000 32 -19.6955 2.00000 33 -19.6949 2.00000 34 -19.6889 2.00000 35 -19.6835 2.00000 36 -19.6669 2.00000 37 -19.4394 2.00000 38 -19.4150 2.00000 39 -19.3954 2.00000 40 -19.3914 2.00000 41 -19.3484 2.00000 42 -19.3318 2.00000 43 -19.3221 2.00000 44 -19.3182 2.00000 45 -19.3006 2.00000 46 -19.2935 2.00000 47 -19.2602 2.00000 48 -19.2251 2.00000 49 -19.2034 2.00000 50 -19.1847 2.00000 51 -19.1274 2.00000 52 -19.1081 2.00000 53 -19.1020 2.00000 54 -19.0921 2.00000 55 -19.0429 2.00000 56 -19.0425 2.00000 57 -19.0411 2.00000 58 -19.0243 2.00000 59 -18.9909 2.00000 60 -18.9682 2.00000 61 -18.9336 2.00000 62 -18.9084 2.00000 63 -13.5518 2.00000 64 -13.5506 2.00000 65 -13.0071 2.00000 66 -13.0025 2.00000 67 -12.9413 2.00000 68 -12.9395 2.00000 69 -12.8745 2.00000 70 -12.8708 2.00000 71 -11.7574 2.00000 72 -11.7570 2.00000 73 -11.7556 2.00000 74 -11.7549 2.00000 75 -11.7319 2.00000 76 -11.7316 2.00000 77 -11.4323 2.00000 78 -11.4276 2.00000 79 -11.4037 2.00000 80 -11.4024 2.00000 81 -11.3979 2.00000 82 -11.3955 2.00000 83 -11.3835 2.00000 84 -11.3828 2.00000 85 -11.3580 2.00000 86 -11.3571 2.00000 87 -11.3307 2.00000 88 -11.3262 2.00000 89 -11.3045 2.00000 90 -11.3016 2.00000 91 -11.3008 2.00000 92 -11.2987 2.00000 93 -11.2894 2.00000 94 -11.2871 2.00000 95 -9.6226 2.00000 96 -9.4503 2.00000 97 -9.4084 2.00000 98 -9.2670 2.00000 99 -9.2400 2.00000 100 -9.0640 2.00000 101 -9.0511 2.00000 102 -8.8257 2.00000 103 -8.1624 2.00000 104 -8.0517 2.00000 105 -7.9721 2.00000 106 -7.9101 2.00000 107 -7.8869 2.00000 108 -7.8581 2.00000 109 -7.8066 2.00000 110 -7.8053 2.00000 111 -7.7739 2.00000 112 -7.6624 2.00000 113 -7.6613 2.00000 114 -7.6547 2.00000 115 -7.6309 2.00000 116 -7.6144 2.00000 117 -7.5620 2.00000 118 -7.5540 2.00000 119 -7.4981 2.00000 120 -7.4708 2.00000 121 -7.4197 2.00000 122 -7.3945 2.00000 123 -7.3530 2.00000 124 -7.2577 2.00000 125 -7.1498 2.00000 126 -7.1461 2.00000 127 -7.1313 2.00000 128 -7.0604 2.00000 129 -6.9798 2.00000 130 -6.9103 2.00000 131 -6.7715 2.00000 132 -6.7705 2.00000 133 -6.7661 2.00000 134 -6.7164 2.00000 135 -6.6820 2.00000 136 -6.6777 2.00000 137 -6.6045 2.00000 138 -6.5637 2.00000 139 -6.5259 2.00000 140 -6.4106 2.00000 141 -6.4079 2.00000 142 -6.3918 2.00000 143 -6.2784 2.00000 144 -6.2621 2.00000 145 -6.1292 2.00000 146 -6.0899 2.00000 147 -5.9087 2.00000 148 -5.9013 2.00000 149 -5.5523 2.00000 150 -5.4523 2.00000 151 -5.4019 2.00000 152 -5.3361 2.00000 153 -5.1285 2.00000 154 -5.1019 2.00000 155 -5.0287 2.00000 156 -5.0208 2.00000 157 -4.9615 2.00000 158 -4.8565 2.00000 159 -4.7980 2.00000 160 -4.7426 2.00000 161 -4.6733 2.00000 162 -4.6337 2.00000 163 -4.6186 2.00000 164 -4.5475 2.00000 165 -4.5289 2.00000 166 -4.5152 2.00000 167 -4.3461 2.00000 168 -4.3150 2.00000 169 -3.9920 2.00000 170 -3.8746 2.00000 171 -3.8532 2.00000 172 -3.8108 2.00000 173 -3.7751 2.00000 174 -3.7679 2.00000 175 -3.6798 2.00000 176 -3.6517 2.00000 177 -3.6376 2.00000 178 -3.5853 2.00000 179 -3.5617 2.00000 180 -3.5548 2.00000 181 -3.4566 2.00000 182 -3.4207 2.00000 183 -3.4008 2.00000 184 -3.3874 2.00000 185 -3.3561 2.00000 186 -3.3351 2.00000 187 -3.3183 2.00000 188 -3.3024 2.00000 189 -3.2695 2.00000 190 -3.2526 2.00000 191 -3.2131 2.00000 192 -3.1739 2.00000 193 -3.1442 2.00000 194 -3.1019 2.00000 195 -3.0683 2.00000 196 -3.0382 2.00000 197 -3.0255 2.00000 198 -2.9752 2.00000 199 -2.9640 2.00000 200 -2.8910 2.00000 201 -2.8773 2.00000 202 -2.8243 2.00000 203 -2.7663 2.00000 204 -2.7582 2.00000 205 -2.7566 2.00000 206 -2.7232 2.00000 207 -2.7160 2.00000 208 -2.6776 2.00000 209 -2.5955 2.00000 210 -2.5454 2.00000 211 -2.4870 2.00000 212 -2.4490 2.00000 213 -2.4000 2.00000 214 -2.3960 2.00000 215 -2.3829 2.00000 216 -2.3586 2.00000 217 -2.3545 2.00000 218 -2.2664 2.00000 219 -2.2559 2.00000 220 -2.2039 2.00000 221 -2.1126 2.00000 222 -2.1062 2.00000 223 -2.1003 2.00000 224 -1.9869 2.00000 225 -1.9837 2.00000 226 -1.9694 2.00000 227 -1.9467 2.00000 228 -1.9248 2.00000 229 -1.7141 2.00000 230 -1.7051 2.00000 231 -1.7003 2.00000 232 -1.6876 2.00000 233 -1.6789 2.00000 234 -1.6302 2.00000 235 -1.5817 2.00000 236 -1.5776 2.00000 237 -1.4701 2.00000 238 -1.4643 2.00000 239 -1.4568 2.00000 240 -1.3956 2.00000 241 -1.3742 2.00000 242 -1.3269 2.00000 243 -1.3261 2.00000 244 -1.3227 2.00000 245 -1.2906 2.00000 246 -1.2800 2.00000 247 -1.2343 2.00000 248 -1.2244 2.00000 249 -1.2196 2.00000 250 -1.1908 2.00000 251 -1.1719 2.00000 252 -1.1457 2.00000 253 -1.1455 2.00000 254 -1.1244 2.00000 255 -1.0942 2.00000 256 -1.0757 2.00000 257 -1.0736 2.00000 258 -1.0680 2.00000 259 -1.0443 2.00000 260 -1.0436 2.00000 261 -1.0401 2.00000 262 -1.0308 2.00000 263 -0.9844 2.00000 264 -0.9803 2.00000 265 -0.9725 2.00000 266 -0.9559 2.00000 267 -0.9549 2.00000 268 -0.9185 2.00000 269 -0.8983 2.00000 270 -0.8841 2.00000 271 -0.8815 2.00000 272 -0.8621 2.00000 273 -0.8371 2.00000 274 -0.8052 2.00000 275 -0.7451 2.00000 276 -0.7418 2.00000 277 -0.7214 2.00000 278 -0.6879 2.00000 279 -0.5361 2.00000 280 -0.5211 2.00000 281 4.9567 0.00000 282 5.1266 0.00000 283 5.2046 0.00000 284 5.7267 0.00000 285 6.3068 0.00000 286 6.3775 0.00000 287 6.5901 0.00000 288 6.6617 0.00000 289 6.7439 0.00000 290 6.8366 0.00000 291 6.8520 0.00000 292 6.8952 0.00000 293 7.0106 0.00000 294 7.1197 0.00000 295 7.1275 0.00000 296 7.1354 0.00000 297 7.1659 0.00000 298 7.2405 0.00000 299 7.2540 0.00000 300 7.3048 0.00000 301 7.3555 0.00000 302 7.4959 0.00000 303 7.5204 0.00000 304 7.5431 0.00000 305 7.5999 0.00000 306 7.6309 0.00000 307 7.6342 0.00000 308 7.6723 0.00000 309 7.6813 0.00000 310 7.6929 0.00000 311 7.7681 0.00000 312 7.7745 0.00000 313 7.7838 0.00000 314 7.8307 0.00000 315 7.8374 0.00000 316 7.8783 0.00000 317 7.9101 0.00000 318 7.9118 0.00000 319 7.9161 0.00000 320 8.0196 0.00000 321 8.0248 0.00000 322 8.0612 0.00000 323 8.1651 0.00000 324 8.2086 0.00000 325 8.2088 0.00000 326 8.2304 0.00000 327 8.2518 0.00000 328 8.2604 0.00000 329 8.3634 0.00000 330 8.3813 0.00000 331 8.3988 0.00000 332 8.4453 0.00000 333 8.4701 0.00000 334 8.5003 0.00000 335 8.5069 0.00000 336 8.5105 0.00000 337 8.5523 0.00000 338 8.5597 0.00000 339 8.6121 0.00000 340 8.6195 0.00000 341 8.6617 0.00000 342 8.6669 0.00000 343 8.6973 0.00000 344 8.8009 0.00000 345 8.8037 0.00000 346 8.8040 0.00000 347 8.8286 0.00000 348 8.8379 0.00000 349 8.8747 0.00000 350 8.9560 0.00000 351 8.9751 0.00000 352 8.9859 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2572 2.00000 2 -28.2572 2.00000 3 -27.8978 2.00000 4 -27.8977 2.00000 5 -27.8172 2.00000 6 -27.8172 2.00000 7 -27.8111 2.00000 8 -27.8110 2.00000 9 -23.5737 2.00000 10 -23.5651 2.00000 11 -23.5088 2.00000 12 -23.5060 2.00000 13 -23.2850 2.00000 14 -23.2794 2.00000 15 -23.2251 2.00000 16 -23.2206 2.00000 17 -20.1268 2.00000 18 -20.0943 2.00000 19 -20.0735 2.00000 20 -20.0243 2.00000 21 -19.9590 2.00000 22 -19.9461 2.00000 23 -19.9235 2.00000 24 -19.9233 2.00000 25 -19.8720 2.00000 26 -19.8648 2.00000 27 -19.8319 2.00000 28 -19.8293 2.00000 29 -19.7428 2.00000 30 -19.7398 2.00000 31 -19.7155 2.00000 32 -19.7128 2.00000 33 -19.6959 2.00000 34 -19.6869 2.00000 35 -19.6825 2.00000 36 -19.6575 2.00000 37 -19.4366 2.00000 38 -19.4169 2.00000 39 -19.3910 2.00000 40 -19.3908 2.00000 41 -19.3406 2.00000 42 -19.3386 2.00000 43 -19.3222 2.00000 44 -19.3196 2.00000 45 -19.2988 2.00000 46 -19.2926 2.00000 47 -19.2477 2.00000 48 -19.2340 2.00000 49 -19.2180 2.00000 50 -19.1762 2.00000 51 -19.1256 2.00000 52 -19.1109 2.00000 53 -19.1042 2.00000 54 -19.0922 2.00000 55 -19.0444 2.00000 56 -19.0441 2.00000 57 -19.0414 2.00000 58 -19.0257 2.00000 59 -18.9902 2.00000 60 -18.9679 2.00000 61 -18.9337 2.00000 62 -18.9083 2.00000 63 -13.5539 2.00000 64 -13.5534 2.00000 65 -13.0090 2.00000 66 -13.0038 2.00000 67 -12.9338 2.00000 68 -12.9328 2.00000 69 -12.8747 2.00000 70 -12.8701 2.00000 71 -11.7582 2.00000 72 -11.7566 2.00000 73 -11.7561 2.00000 74 -11.7555 2.00000 75 -11.7341 2.00000 76 -11.7335 2.00000 77 -11.4328 2.00000 78 -11.4277 2.00000 79 -11.4034 2.00000 80 -11.4034 2.00000 81 -11.3978 2.00000 82 -11.3960 2.00000 83 -11.3839 2.00000 84 -11.3836 2.00000 85 -11.3582 2.00000 86 -11.3563 2.00000 87 -11.3308 2.00000 88 -11.3264 2.00000 89 -11.3034 2.00000 90 -11.3019 2.00000 91 -11.3014 2.00000 92 -11.2991 2.00000 93 -11.2896 2.00000 94 -11.2869 2.00000 95 -9.5799 2.00000 96 -9.3967 2.00000 97 -9.3726 2.00000 98 -9.3002 2.00000 99 -9.2043 2.00000 100 -9.1018 2.00000 101 -9.0847 2.00000 102 -8.9260 2.00000 103 -8.1241 2.00000 104 -8.1069 2.00000 105 -8.0329 2.00000 106 -7.8954 2.00000 107 -7.8842 2.00000 108 -7.8654 2.00000 109 -7.8098 2.00000 110 -7.7728 2.00000 111 -7.7646 2.00000 112 -7.6949 2.00000 113 -7.6845 2.00000 114 -7.6537 2.00000 115 -7.6259 2.00000 116 -7.5906 2.00000 117 -7.5858 2.00000 118 -7.5362 2.00000 119 -7.4794 2.00000 120 -7.4786 2.00000 121 -7.4563 2.00000 122 -7.3404 2.00000 123 -7.3369 2.00000 124 -7.2522 2.00000 125 -7.2314 2.00000 126 -7.1401 2.00000 127 -7.0539 2.00000 128 -7.0351 2.00000 129 -6.8913 2.00000 130 -6.8913 2.00000 131 -6.8425 2.00000 132 -6.8030 2.00000 133 -6.7304 2.00000 134 -6.7272 2.00000 135 -6.7017 2.00000 136 -6.6715 2.00000 137 -6.5569 2.00000 138 -6.5279 2.00000 139 -6.4954 2.00000 140 -6.4608 2.00000 141 -6.4432 2.00000 142 -6.3313 2.00000 143 -6.3302 2.00000 144 -6.2998 2.00000 145 -6.1156 2.00000 146 -6.1040 2.00000 147 -5.9199 2.00000 148 -5.8816 2.00000 149 -5.5385 2.00000 150 -5.4715 2.00000 151 -5.3436 2.00000 152 -5.3222 2.00000 153 -5.1601 2.00000 154 -5.0877 2.00000 155 -5.0459 2.00000 156 -5.0158 2.00000 157 -4.9926 2.00000 158 -4.8405 2.00000 159 -4.7577 2.00000 160 -4.7244 2.00000 161 -4.7106 2.00000 162 -4.6731 2.00000 163 -4.6388 2.00000 164 -4.5418 2.00000 165 -4.4933 2.00000 166 -4.4582 2.00000 167 -4.4255 2.00000 168 -4.3977 2.00000 169 -3.9517 2.00000 170 -3.9374 2.00000 171 -3.8869 2.00000 172 -3.7842 2.00000 173 -3.7549 2.00000 174 -3.7325 2.00000 175 -3.6486 2.00000 176 -3.6377 2.00000 177 -3.5576 2.00000 178 -3.4958 2.00000 179 -3.4895 2.00000 180 -3.4762 2.00000 181 -3.4735 2.00000 182 -3.4010 2.00000 183 -3.3745 2.00000 184 -3.3730 2.00000 185 -3.3456 2.00000 186 -3.3379 2.00000 187 -3.3022 2.00000 188 -3.2886 2.00000 189 -3.2886 2.00000 190 -3.2430 2.00000 191 -3.2317 2.00000 192 -3.2132 2.00000 193 -3.1799 2.00000 194 -3.1258 2.00000 195 -3.1042 2.00000 196 -3.0694 2.00000 197 -3.0467 2.00000 198 -3.0317 2.00000 199 -2.9734 2.00000 200 -2.9468 2.00000 201 -2.9016 2.00000 202 -2.8247 2.00000 203 -2.8163 2.00000 204 -2.8033 2.00000 205 -2.7874 2.00000 206 -2.7806 2.00000 207 -2.7129 2.00000 208 -2.6978 2.00000 209 -2.5710 2.00000 210 -2.5559 2.00000 211 -2.4729 2.00000 212 -2.4306 2.00000 213 -2.4217 2.00000 214 -2.4022 2.00000 215 -2.3719 2.00000 216 -2.3617 2.00000 217 -2.3246 2.00000 218 -2.1994 2.00000 219 -2.1941 2.00000 220 -2.1713 2.00000 221 -2.1242 2.00000 222 -2.1105 2.00000 223 -2.0627 2.00000 224 -1.9825 2.00000 225 -1.9611 2.00000 226 -1.9588 2.00000 227 -1.9580 2.00000 228 -1.9497 2.00000 229 -1.6999 2.00000 230 -1.6867 2.00000 231 -1.6866 2.00000 232 -1.6833 2.00000 233 -1.6701 2.00000 234 -1.6552 2.00000 235 -1.6035 2.00000 236 -1.5910 2.00000 237 -1.4977 2.00000 238 -1.4559 2.00000 239 -1.4512 2.00000 240 -1.3749 2.00000 241 -1.3568 2.00000 242 -1.3361 2.00000 243 -1.3275 2.00000 244 -1.3108 2.00000 245 -1.2986 2.00000 246 -1.2723 2.00000 247 -1.2374 2.00000 248 -1.2304 2.00000 249 -1.2181 2.00000 250 -1.1767 2.00000 251 -1.1693 2.00000 252 -1.1371 2.00000 253 -1.1348 2.00000 254 -1.1168 2.00000 255 -1.1055 2.00000 256 -1.0905 2.00000 257 -1.0803 2.00000 258 -1.0744 2.00000 259 -1.0717 2.00000 260 -1.0348 2.00000 261 -1.0324 2.00000 262 -1.0250 2.00000 263 -1.0032 2.00000 264 -0.9981 2.00000 265 -0.9907 2.00000 266 -0.9866 2.00000 267 -0.9410 2.00000 268 -0.9301 2.00000 269 -0.9291 2.00000 270 -0.8911 2.00000 271 -0.8808 2.00000 272 -0.8405 2.00000 273 -0.8358 2.00000 274 -0.8306 2.00000 275 -0.7607 2.00000 276 -0.7329 2.00000 277 -0.7234 2.00000 278 -0.7226 2.00000 279 -0.5339 2.00000 280 -0.5127 2.00000 281 4.9791 0.00000 282 5.2046 0.00000 283 5.9464 0.00000 284 5.9779 0.00000 285 6.0689 0.00000 286 6.1877 0.00000 287 6.3186 0.00000 288 6.5302 0.00000 289 6.5303 0.00000 290 6.5936 0.00000 291 6.7986 0.00000 292 6.8117 0.00000 293 6.8484 0.00000 294 6.9320 0.00000 295 7.0599 0.00000 296 7.0934 0.00000 297 7.1342 0.00000 298 7.1815 0.00000 299 7.1879 0.00000 300 7.3358 0.00000 301 7.3735 0.00000 302 7.4238 0.00000 303 7.4735 0.00000 304 7.5352 0.00000 305 7.5826 0.00000 306 7.5955 0.00000 307 7.6407 0.00000 308 7.6517 0.00000 309 7.7363 0.00000 310 7.8064 0.00000 311 7.8103 0.00000 312 7.8319 0.00000 313 7.8331 0.00000 314 7.8508 0.00000 315 7.8776 0.00000 316 7.9204 0.00000 317 7.9879 0.00000 318 8.0363 0.00000 319 8.0444 0.00000 320 8.0735 0.00000 321 8.1292 0.00000 322 8.1522 0.00000 323 8.1747 0.00000 324 8.1821 0.00000 325 8.2714 0.00000 326 8.2769 0.00000 327 8.2890 0.00000 328 8.3440 0.00000 329 8.3525 0.00000 330 8.3621 0.00000 331 8.3650 0.00000 332 8.4841 0.00000 333 8.5195 0.00000 334 8.5249 0.00000 335 8.5473 0.00000 336 8.5856 0.00000 337 8.5862 0.00000 338 8.6397 0.00000 339 8.6465 0.00000 340 8.6686 0.00000 341 8.6802 0.00000 342 8.7218 0.00000 343 8.7280 0.00000 344 8.7466 0.00000 345 8.8343 0.00000 346 8.8522 0.00000 347 8.8551 0.00000 348 8.8808 0.00000 349 8.9105 0.00000 350 8.9204 0.00000 351 8.9886 0.00000 352 8.9961 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2572 2.00000 2 -28.2572 2.00000 3 -27.8977 2.00000 4 -27.8977 2.00000 5 -27.8172 2.00000 6 -27.8172 2.00000 7 -27.8111 2.00000 8 -27.8110 2.00000 9 -23.5730 2.00000 10 -23.5658 2.00000 11 -23.5096 2.00000 12 -23.5052 2.00000 13 -23.2854 2.00000 14 -23.2789 2.00000 15 -23.2246 2.00000 16 -23.2210 2.00000 17 -20.1266 2.00000 18 -20.0942 2.00000 19 -20.0738 2.00000 20 -20.0245 2.00000 21 -19.9568 2.00000 22 -19.9448 2.00000 23 -19.9254 2.00000 24 -19.9253 2.00000 25 -19.8695 2.00000 26 -19.8650 2.00000 27 -19.8318 2.00000 28 -19.8316 2.00000 29 -19.7415 2.00000 30 -19.7414 2.00000 31 -19.7183 2.00000 32 -19.7101 2.00000 33 -19.6935 2.00000 34 -19.6868 2.00000 35 -19.6849 2.00000 36 -19.6567 2.00000 37 -19.4348 2.00000 38 -19.4169 2.00000 39 -19.3932 2.00000 40 -19.3910 2.00000 41 -19.3443 2.00000 42 -19.3349 2.00000 43 -19.3213 2.00000 44 -19.3207 2.00000 45 -19.2987 2.00000 46 -19.2917 2.00000 47 -19.2538 2.00000 48 -19.2296 2.00000 49 -19.2106 2.00000 50 -19.1819 2.00000 51 -19.1260 2.00000 52 -19.1104 2.00000 53 -19.1048 2.00000 54 -19.0917 2.00000 55 -19.0454 2.00000 56 -19.0433 2.00000 57 -19.0418 2.00000 58 -19.0249 2.00000 59 -18.9903 2.00000 60 -18.9678 2.00000 61 -18.9336 2.00000 62 -18.9085 2.00000 63 -13.5537 2.00000 64 -13.5535 2.00000 65 -13.0067 2.00000 66 -13.0063 2.00000 67 -12.9335 2.00000 68 -12.9331 2.00000 69 -12.8724 2.00000 70 -12.8722 2.00000 71 -11.7578 2.00000 72 -11.7573 2.00000 73 -11.7560 2.00000 74 -11.7556 2.00000 75 -11.7339 2.00000 76 -11.7337 2.00000 77 -11.4307 2.00000 78 -11.4306 2.00000 79 -11.4043 2.00000 80 -11.4041 2.00000 81 -11.3945 2.00000 82 -11.3943 2.00000 83 -11.3858 2.00000 84 -11.3852 2.00000 85 -11.3571 2.00000 86 -11.3570 2.00000 87 -11.3285 2.00000 88 -11.3284 2.00000 89 -11.3025 2.00000 90 -11.3022 2.00000 91 -11.3010 2.00000 92 -11.3008 2.00000 93 -11.2882 2.00000 94 -11.2881 2.00000 95 -9.5798 2.00000 96 -9.3962 2.00000 97 -9.3718 2.00000 98 -9.2932 2.00000 99 -9.2059 2.00000 100 -9.1105 2.00000 101 -9.0873 2.00000 102 -8.9210 2.00000 103 -8.1242 2.00000 104 -8.1051 2.00000 105 -8.0348 2.00000 106 -7.9011 2.00000 107 -7.8905 2.00000 108 -7.8418 2.00000 109 -7.8114 2.00000 110 -7.7722 2.00000 111 -7.7579 2.00000 112 -7.7453 2.00000 113 -7.6981 2.00000 114 -7.6174 2.00000 115 -7.6036 2.00000 116 -7.5838 2.00000 117 -7.5768 2.00000 118 -7.5611 2.00000 119 -7.4843 2.00000 120 -7.4677 2.00000 121 -7.4463 2.00000 122 -7.3490 2.00000 123 -7.3426 2.00000 124 -7.2505 2.00000 125 -7.2437 2.00000 126 -7.1319 2.00000 127 -7.0552 2.00000 128 -7.0327 2.00000 129 -6.9090 2.00000 130 -6.8758 2.00000 131 -6.8414 2.00000 132 -6.8127 2.00000 133 -6.7351 2.00000 134 -6.7082 2.00000 135 -6.7049 2.00000 136 -6.6969 2.00000 137 -6.5438 2.00000 138 -6.5009 2.00000 139 -6.4901 2.00000 140 -6.4827 2.00000 141 -6.4393 2.00000 142 -6.3304 2.00000 143 -6.3203 2.00000 144 -6.3176 2.00000 145 -6.1155 2.00000 146 -6.1026 2.00000 147 -5.9104 2.00000 148 -5.8921 2.00000 149 -5.5158 2.00000 150 -5.4809 2.00000 151 -5.3474 2.00000 152 -5.3413 2.00000 153 -5.1242 2.00000 154 -5.1207 2.00000 155 -5.0606 2.00000 156 -5.0173 2.00000 157 -4.9196 2.00000 158 -4.9038 2.00000 159 -4.7310 2.00000 160 -4.7157 2.00000 161 -4.7108 2.00000 162 -4.6871 2.00000 163 -4.6014 2.00000 164 -4.5931 2.00000 165 -4.4929 2.00000 166 -4.4634 2.00000 167 -4.4301 2.00000 168 -4.3933 2.00000 169 -3.9558 2.00000 170 -3.9454 2.00000 171 -3.8756 2.00000 172 -3.7656 2.00000 173 -3.7557 2.00000 174 -3.7418 2.00000 175 -3.6556 2.00000 176 -3.6273 2.00000 177 -3.5450 2.00000 178 -3.5032 2.00000 179 -3.4952 2.00000 180 -3.4858 2.00000 181 -3.4853 2.00000 182 -3.3889 2.00000 183 -3.3794 2.00000 184 -3.3729 2.00000 185 -3.3520 2.00000 186 -3.3216 2.00000 187 -3.3209 2.00000 188 -3.2874 2.00000 189 -3.2657 2.00000 190 -3.2423 2.00000 191 -3.2286 2.00000 192 -3.2051 2.00000 193 -3.1918 2.00000 194 -3.0995 2.00000 195 -3.0994 2.00000 196 -3.0865 2.00000 197 -3.0349 2.00000 198 -3.0201 2.00000 199 -2.9549 2.00000 200 -2.9508 2.00000 201 -2.8968 2.00000 202 -2.8895 2.00000 203 -2.8226 2.00000 204 -2.8061 2.00000 205 -2.7855 2.00000 206 -2.7594 2.00000 207 -2.7182 2.00000 208 -2.7075 2.00000 209 -2.5646 2.00000 210 -2.5356 2.00000 211 -2.4678 2.00000 212 -2.4394 2.00000 213 -2.4134 2.00000 214 -2.4047 2.00000 215 -2.3764 2.00000 216 -2.3507 2.00000 217 -2.3328 2.00000 218 -2.2236 2.00000 219 -2.2053 2.00000 220 -2.1464 2.00000 221 -2.1166 2.00000 222 -2.1136 2.00000 223 -2.0689 2.00000 224 -1.9787 2.00000 225 -1.9761 2.00000 226 -1.9708 2.00000 227 -1.9629 2.00000 228 -1.9408 2.00000 229 -1.7068 2.00000 230 -1.6841 2.00000 231 -1.6767 2.00000 232 -1.6765 2.00000 233 -1.6704 2.00000 234 -1.6497 2.00000 235 -1.6102 2.00000 236 -1.5768 2.00000 237 -1.5071 2.00000 238 -1.4540 2.00000 239 -1.4530 2.00000 240 -1.3768 2.00000 241 -1.3583 2.00000 242 -1.3380 2.00000 243 -1.3236 2.00000 244 -1.3102 2.00000 245 -1.2926 2.00000 246 -1.2723 2.00000 247 -1.2669 2.00000 248 -1.2237 2.00000 249 -1.2002 2.00000 250 -1.1806 2.00000 251 -1.1646 2.00000 252 -1.1565 2.00000 253 -1.1445 2.00000 254 -1.1327 2.00000 255 -1.1249 2.00000 256 -1.0842 2.00000 257 -1.0762 2.00000 258 -1.0507 2.00000 259 -1.0390 2.00000 260 -1.0361 2.00000 261 -1.0092 2.00000 262 -1.0064 2.00000 263 -0.9963 2.00000 264 -0.9950 2.00000 265 -0.9896 2.00000 266 -0.9734 2.00000 267 -0.9731 2.00000 268 -0.9512 2.00000 269 -0.9144 2.00000 270 -0.8992 2.00000 271 -0.8740 2.00000 272 -0.8694 2.00000 273 -0.8327 2.00000 274 -0.8311 2.00000 275 -0.7900 2.00000 276 -0.7411 2.00000 277 -0.7258 2.00000 278 -0.6755 2.00000 279 -0.5357 2.00000 280 -0.5266 2.00000 281 5.1520 0.00000 282 5.4572 0.00000 283 5.5189 0.00000 284 5.6031 0.00000 285 6.1250 0.00000 286 6.1860 0.00000 287 6.3628 0.00000 288 6.5008 0.00000 289 6.5174 0.00000 290 6.6512 0.00000 291 6.8356 0.00000 292 6.8517 0.00000 293 6.9565 0.00000 294 7.0899 0.00000 295 7.1030 0.00000 296 7.1295 0.00000 297 7.1677 0.00000 298 7.2504 0.00000 299 7.2728 0.00000 300 7.2908 0.00000 301 7.3904 0.00000 302 7.4149 0.00000 303 7.4269 0.00000 304 7.5629 0.00000 305 7.5733 0.00000 306 7.5980 0.00000 307 7.6510 0.00000 308 7.6663 0.00000 309 7.6797 0.00000 310 7.7218 0.00000 311 7.7869 0.00000 312 7.8235 0.00000 313 7.8241 0.00000 314 7.8628 0.00000 315 7.9032 0.00000 316 7.9368 0.00000 317 7.9593 0.00000 318 7.9738 0.00000 319 8.0351 0.00000 320 8.0544 0.00000 321 8.0956 0.00000 322 8.1566 0.00000 323 8.1912 0.00000 324 8.1985 0.00000 325 8.2304 0.00000 326 8.2491 0.00000 327 8.2856 0.00000 328 8.2938 0.00000 329 8.3461 0.00000 330 8.3730 0.00000 331 8.3996 0.00000 332 8.4054 0.00000 333 8.4120 0.00000 334 8.4974 0.00000 335 8.5269 0.00000 336 8.5639 0.00000 337 8.5925 0.00000 338 8.6016 0.00000 339 8.6186 0.00000 340 8.6865 0.00000 341 8.7061 0.00000 342 8.7463 0.00000 343 8.7857 0.00000 344 8.8266 0.00000 345 8.8388 0.00000 346 8.8665 0.00000 347 8.8979 0.00000 348 8.9111 0.00000 349 8.9271 0.00000 350 8.9612 0.00000 351 8.9931 0.00000 352 9.0237 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2572 2.00000 2 -28.2572 2.00000 3 -27.8978 2.00000 4 -27.8977 2.00000 5 -27.8172 2.00000 6 -27.8172 2.00000 7 -27.8111 2.00000 8 -27.8110 2.00000 9 -23.5722 2.00000 10 -23.5666 2.00000 11 -23.5104 2.00000 12 -23.5044 2.00000 13 -23.2858 2.00000 14 -23.2785 2.00000 15 -23.2242 2.00000 16 -23.2215 2.00000 17 -20.1268 2.00000 18 -20.0944 2.00000 19 -20.0735 2.00000 20 -20.0235 2.00000 21 -19.9548 2.00000 22 -19.9458 2.00000 23 -19.9302 2.00000 24 -19.9238 2.00000 25 -19.8663 2.00000 26 -19.8652 2.00000 27 -19.8332 2.00000 28 -19.8318 2.00000 29 -19.7430 2.00000 30 -19.7401 2.00000 31 -19.7200 2.00000 32 -19.7076 2.00000 33 -19.6924 2.00000 34 -19.6888 2.00000 35 -19.6854 2.00000 36 -19.6558 2.00000 37 -19.4329 2.00000 38 -19.4171 2.00000 39 -19.3950 2.00000 40 -19.3911 2.00000 41 -19.3486 2.00000 42 -19.3318 2.00000 43 -19.3223 2.00000 44 -19.3190 2.00000 45 -19.2987 2.00000 46 -19.2910 2.00000 47 -19.2595 2.00000 48 -19.2220 2.00000 49 -19.2079 2.00000 50 -19.1854 2.00000 51 -19.1268 2.00000 52 -19.1107 2.00000 53 -19.1053 2.00000 54 -19.0913 2.00000 55 -19.0463 2.00000 56 -19.0425 2.00000 57 -19.0422 2.00000 58 -19.0242 2.00000 59 -18.9903 2.00000 60 -18.9677 2.00000 61 -18.9336 2.00000 62 -18.9088 2.00000 63 -13.5541 2.00000 64 -13.5531 2.00000 65 -13.0087 2.00000 66 -13.0042 2.00000 67 -12.9342 2.00000 68 -12.9322 2.00000 69 -12.8747 2.00000 70 -12.8699 2.00000 71 -11.7588 2.00000 72 -11.7561 2.00000 73 -11.7560 2.00000 74 -11.7558 2.00000 75 -11.7339 2.00000 76 -11.7336 2.00000 77 -11.4327 2.00000 78 -11.4279 2.00000 79 -11.4038 2.00000 80 -11.4031 2.00000 81 -11.3984 2.00000 82 -11.3955 2.00000 83 -11.3846 2.00000 84 -11.3833 2.00000 85 -11.3579 2.00000 86 -11.3571 2.00000 87 -11.3311 2.00000 88 -11.3260 2.00000 89 -11.3036 2.00000 90 -11.3026 2.00000 91 -11.3010 2.00000 92 -11.2989 2.00000 93 -11.2896 2.00000 94 -11.2868 2.00000 95 -9.5793 2.00000 96 -9.3956 2.00000 97 -9.3709 2.00000 98 -9.2854 2.00000 99 -9.2097 2.00000 100 -9.1140 2.00000 101 -9.0940 2.00000 102 -8.9162 2.00000 103 -8.1254 2.00000 104 -8.1040 2.00000 105 -8.0359 2.00000 106 -7.9112 2.00000 107 -7.8769 2.00000 108 -7.8437 2.00000 109 -7.8104 2.00000 110 -7.7952 2.00000 111 -7.7651 2.00000 112 -7.7026 2.00000 113 -7.6901 2.00000 114 -7.6505 2.00000 115 -7.6165 2.00000 116 -7.5776 2.00000 117 -7.5763 2.00000 118 -7.5231 2.00000 119 -7.4849 2.00000 120 -7.4723 2.00000 121 -7.4455 2.00000 122 -7.3715 2.00000 123 -7.3387 2.00000 124 -7.2694 2.00000 125 -7.2282 2.00000 126 -7.1231 2.00000 127 -7.0552 2.00000 128 -7.0191 2.00000 129 -6.9101 2.00000 130 -6.8999 2.00000 131 -6.8347 2.00000 132 -6.7775 2.00000 133 -6.7703 2.00000 134 -6.7620 2.00000 135 -6.6936 2.00000 136 -6.6659 2.00000 137 -6.5224 2.00000 138 -6.4985 2.00000 139 -6.4906 2.00000 140 -6.4882 2.00000 141 -6.4387 2.00000 142 -6.3433 2.00000 143 -6.3292 2.00000 144 -6.2995 2.00000 145 -6.1287 2.00000 146 -6.0859 2.00000 147 -5.9043 2.00000 148 -5.9037 2.00000 149 -5.5328 2.00000 150 -5.4237 2.00000 151 -5.3833 2.00000 152 -5.3383 2.00000 153 -5.1435 2.00000 154 -5.1083 2.00000 155 -5.0629 2.00000 156 -5.0102 2.00000 157 -4.9804 2.00000 158 -4.8363 2.00000 159 -4.7295 2.00000 160 -4.7098 2.00000 161 -4.7089 2.00000 162 -4.6959 2.00000 163 -4.6405 2.00000 164 -4.5748 2.00000 165 -4.4861 2.00000 166 -4.4709 2.00000 167 -4.4264 2.00000 168 -4.3986 2.00000 169 -3.9563 2.00000 170 -3.9379 2.00000 171 -3.8912 2.00000 172 -3.7762 2.00000 173 -3.7593 2.00000 174 -3.7145 2.00000 175 -3.6423 2.00000 176 -3.6139 2.00000 177 -3.5312 2.00000 178 -3.5260 2.00000 179 -3.5101 2.00000 180 -3.4921 2.00000 181 -3.4628 2.00000 182 -3.4240 2.00000 183 -3.3887 2.00000 184 -3.3566 2.00000 185 -3.3184 2.00000 186 -3.3169 2.00000 187 -3.3134 2.00000 188 -3.2805 2.00000 189 -3.2695 2.00000 190 -3.2433 2.00000 191 -3.2405 2.00000 192 -3.2014 2.00000 193 -3.1925 2.00000 194 -3.1232 2.00000 195 -3.1121 2.00000 196 -3.0995 2.00000 197 -3.0319 2.00000 198 -2.9967 2.00000 199 -2.9680 2.00000 200 -2.9370 2.00000 201 -2.8860 2.00000 202 -2.8818 2.00000 203 -2.8346 2.00000 204 -2.8101 2.00000 205 -2.7868 2.00000 206 -2.7396 2.00000 207 -2.7147 2.00000 208 -2.7014 2.00000 209 -2.6002 2.00000 210 -2.5188 2.00000 211 -2.4594 2.00000 212 -2.4503 2.00000 213 -2.4168 2.00000 214 -2.3846 2.00000 215 -2.3816 2.00000 216 -2.3554 2.00000 217 -2.3346 2.00000 218 -2.2144 2.00000 219 -2.1942 2.00000 220 -2.1595 2.00000 221 -2.1251 2.00000 222 -2.1235 2.00000 223 -2.0711 2.00000 224 -2.0018 2.00000 225 -1.9694 2.00000 226 -1.9606 2.00000 227 -1.9573 2.00000 228 -1.9554 2.00000 229 -1.7035 2.00000 230 -1.6904 2.00000 231 -1.6734 2.00000 232 -1.6709 2.00000 233 -1.6594 2.00000 234 -1.6520 2.00000 235 -1.6017 2.00000 236 -1.5763 2.00000 237 -1.4953 2.00000 238 -1.4593 2.00000 239 -1.4502 2.00000 240 -1.4081 2.00000 241 -1.3552 2.00000 242 -1.3439 2.00000 243 -1.3316 2.00000 244 -1.3308 2.00000 245 -1.3083 2.00000 246 -1.2888 2.00000 247 -1.2318 2.00000 248 -1.2301 2.00000 249 -1.1820 2.00000 250 -1.1749 2.00000 251 -1.1708 2.00000 252 -1.1533 2.00000 253 -1.1250 2.00000 254 -1.0987 2.00000 255 -1.0939 2.00000 256 -1.0821 2.00000 257 -1.0754 2.00000 258 -1.0742 2.00000 259 -1.0671 2.00000 260 -1.0479 2.00000 261 -1.0203 2.00000 262 -1.0150 2.00000 263 -1.0014 2.00000 264 -0.9950 2.00000 265 -0.9890 2.00000 266 -0.9673 2.00000 267 -0.9501 2.00000 268 -0.9280 2.00000 269 -0.9158 2.00000 270 -0.9002 2.00000 271 -0.8865 2.00000 272 -0.8717 2.00000 273 -0.8328 2.00000 274 -0.8294 2.00000 275 -0.8036 2.00000 276 -0.7501 2.00000 277 -0.7198 2.00000 278 -0.6823 2.00000 279 -0.5262 2.00000 280 -0.5255 2.00000 281 5.2407 0.00000 282 5.4691 0.00000 283 5.6798 0.00000 284 5.7151 0.00000 285 5.7933 0.00000 286 5.9331 0.00000 287 6.1058 0.00000 288 6.4371 0.00000 289 6.7394 0.00000 290 6.7610 0.00000 291 6.8962 0.00000 292 7.0040 0.00000 293 7.0184 0.00000 294 7.0810 0.00000 295 7.1058 0.00000 296 7.1548 0.00000 297 7.1856 0.00000 298 7.2167 0.00000 299 7.2565 0.00000 300 7.3445 0.00000 301 7.3980 0.00000 302 7.4782 0.00000 303 7.5279 0.00000 304 7.5347 0.00000 305 7.5551 0.00000 306 7.6224 0.00000 307 7.6577 0.00000 308 7.6697 0.00000 309 7.6829 0.00000 310 7.7734 0.00000 311 7.7818 0.00000 312 7.7985 0.00000 313 7.7989 0.00000 314 7.8746 0.00000 315 7.8923 0.00000 316 7.9219 0.00000 317 7.9581 0.00000 318 7.9826 0.00000 319 8.0083 0.00000 320 8.0353 0.00000 321 8.0623 0.00000 322 8.0952 0.00000 323 8.1234 0.00000 324 8.1829 0.00000 325 8.1878 0.00000 326 8.2137 0.00000 327 8.2351 0.00000 328 8.3026 0.00000 329 8.3518 0.00000 330 8.3871 0.00000 331 8.3929 0.00000 332 8.4347 0.00000 333 8.4729 0.00000 334 8.5180 0.00000 335 8.5270 0.00000 336 8.5598 0.00000 337 8.5996 0.00000 338 8.6077 0.00000 339 8.6261 0.00000 340 8.6269 0.00000 341 8.6848 0.00000 342 8.7040 0.00000 343 8.7134 0.00000 344 8.8129 0.00000 345 8.8138 0.00000 346 8.9087 0.00000 347 8.9273 0.00000 348 8.9486 0.00000 349 8.9853 0.00000 350 8.9949 0.00000 351 9.0159 0.00000 352 9.0255 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.089 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.089 -2.119 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.798 -0.000 -0.000 -16.550 -0.000 -0.000 -0.001 -0.001 -0.000 -16.800 0.000 -0.000 -16.552 0.000 -0.001 -0.001 -0.000 0.000 -16.799 -0.000 0.000 -16.551 -0.000 -0.000 -16.550 -0.000 -0.000 -16.298 -0.000 -0.000 -0.001 -0.001 -0.000 -16.552 0.000 -0.000 -16.300 0.000 -0.001 -0.001 -0.000 0.000 -16.551 -0.000 0.000 -16.299 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.012 -0.020 0.000 0.012 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.067 0.004 0.000 -0.059 0.007 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.178 0.000 0.000 -1.179 0.000 0.000 0.030 0.005 0.000 0.000 0.000 -0.012 0.067 0.000 3.043 -0.047 0.000 -1.071 0.047 0.000 0.000 0.028 -0.014 -0.005 -0.020 0.004 0.000 -0.047 3.235 0.000 0.047 -1.241 0.000 0.000 -0.015 -0.010 -0.011 0.000 0.000 -1.179 0.000 0.000 1.192 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.012 -0.059 0.000 -1.071 0.047 0.000 1.110 -0.046 0.000 0.000 -0.023 0.014 0.004 0.021 0.007 0.000 0.047 -1.241 0.000 -0.046 1.257 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.015 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.014 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2907441 Edisp (eV): -12.29684 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.68272 1126.68272 1126.68272 Ewald -5131.07692 -8219.26627 -7126.83405 0.00001 -0.00013 384.73827 Hartree 6068.93291 3985.16902 4422.59795 0.00000 -0.00000 270.81688 E(xc) -2508.49493 -2513.29504 -2509.52512 0.00003 0.00000 1.11084 Local -9190.77251 -4241.99573 -5551.46305 0.00026 0.00003 -638.91504 n-local -683.46253 -693.09300 -682.98751 0.00275 -0.00301 -2.41391 augment 156.73879 170.73013 155.57278 -0.00022 0.00010 -0.37872 Kinetic 10175.38454 10400.32852 10179.65507 0.06525 -0.00072 -15.30427 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99471 -14.99677 -13.65162 0.00000 -0.00000 0.44746 ------------------------------------------------------------------------------------- Total -0.06265 0.26359 0.04716 0.00000 0.00000 0.10151 in kB -0.06550 0.27556 0.04931 0.00000 0.00000 0.10612 external pressure = 0.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.58 direct lattice vectors reciprocal lattice vectors 19.919838643 0.000000000 -0.228782762 0.050257193 -0.062262514 0.004874354 9.959919321 8.030514161 -0.114391381 0.000000000 0.124525028 0.000000000 -0.930244662 0.000000000 9.591320120 0.001198790 0.000000000 0.104377203 length of vectors 19.921152404 12.794617460 9.636325896 0.080163367 0.124525028 0.104384087 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.367E-06 0.550E+02 0.125E+03 -.103E-04 -.553E+02 0.456E+00 0.000E+00 0.355E+00 -.201E-02 0.635E-07 -.138E-03 0.125E+03 -.367E-06 -.550E+02 -.125E+03 0.103E-04 0.553E+02 -.456E+00 0.000E+00 -.355E+00 0.201E-02 -.635E-07 0.138E-03 -.141E+03 -.290E-05 0.614E+02 0.140E+03 0.195E-04 -.616E+02 0.588E+00 0.000E+00 0.249E+00 0.193E-02 -.702E-07 0.162E-02 0.141E+03 0.290E-05 -.614E+02 -.140E+03 -.195E-04 0.616E+02 -.588E+00 0.000E+00 -.249E+00 -.193E-02 0.702E-07 -.162E-02 -.350E+02 -.744E+02 -.641E+02 0.344E+02 0.739E+02 0.646E+02 0.544E+00 0.536E+00 -.390E+00 -.303E-03 0.327E-03 -.159E-02 0.350E+02 -.744E+02 0.641E+02 -.344E+02 0.739E+02 -.646E+02 -.544E+00 0.536E+00 0.390E+00 0.303E-03 0.327E-03 0.159E-02 0.350E+02 0.744E+02 0.641E+02 -.344E+02 -.739E+02 -.646E+02 -.544E+00 -.536E+00 0.390E+00 0.303E-03 -.327E-03 0.159E-02 -.350E+02 0.744E+02 -.641E+02 0.344E+02 -.739E+02 0.646E+02 0.544E+00 -.536E+00 -.390E+00 -.303E-03 -.327E-03 -.159E-02 -.778E-12 -.144E-13 -.221E-11 0.128E-12 0.896E-12 0.199E-12 -.129E-24 0.000E+00 -.517E-25 0.213E-13 -.871E-12 -.101E-11 0.843E-13 -.456E-13 0.154E-13 -.112E-12 0.186E-12 -.694E-15 -.905E-25 0.000E+00 0.000E+00 -.574E-12 0.566E-12 0.733E-12 -.314E-13 -.125E-13 -.112E-13 0.111E-11 -.329E-12 0.387E-12 0.142E-24 0.000E+00 0.000E+00 -.515E-12 0.319E-12 -.789E-12 0.100E-11 0.317E-11 0.228E-11 0.126E-11 -.355E-12 0.387E-12 -.646E-25 0.000E+00 -.103E-24 0.334E-13 -.677E-12 -.421E-12 -.120E+01 0.380E+00 0.129E+01 0.119E+01 -.211E+00 -.163E+01 -.195E-02 -.151E+00 0.344E+00 -.115E-04 0.297E-03 0.845E-03 0.120E+01 0.380E+00 -.129E+01 -.119E+01 -.211E+00 0.163E+01 0.195E-02 -.151E+00 -.344E+00 0.115E-04 0.297E-03 -.845E-03 0.120E+01 -.380E+00 -.129E+01 -.119E+01 0.211E+00 0.163E+01 0.195E-02 0.151E+00 -.344E+00 0.115E-04 -.297E-03 -.845E-03 -.120E+01 -.380E+00 0.129E+01 0.119E+01 0.211E+00 -.163E+01 -.195E-02 0.151E+00 0.344E+00 -.115E-04 -.297E-03 0.845E-03 -.534E+02 0.482E+01 -.596E+01 0.525E+02 -.676E+01 0.650E+01 0.925E+00 0.195E+01 -.578E+00 0.651E-03 0.683E-03 -.130E-02 0.534E+02 0.482E+01 0.596E+01 -.525E+02 -.676E+01 -.650E+01 -.925E+00 0.195E+01 0.578E+00 -.651E-03 0.683E-03 0.130E-02 0.534E+02 -.482E+01 0.596E+01 -.525E+02 0.676E+01 -.650E+01 -.925E+00 -.195E+01 0.578E+00 -.651E-03 -.683E-03 0.130E-02 -.534E+02 -.482E+01 -.596E+01 0.525E+02 0.676E+01 0.650E+01 0.925E+00 -.195E+01 -.578E+00 0.651E-03 -.683E-03 -.130E-02 0.523E+02 -.492E+01 0.125E+02 -.548E+02 0.648E+01 -.124E+02 0.252E+01 -.154E+01 -.750E-01 -.280E-02 -.414E-03 -.228E-04 -.523E+02 -.492E+01 -.125E+02 0.548E+02 0.648E+01 0.124E+02 -.252E+01 -.154E+01 0.750E-01 0.280E-02 -.414E-03 0.228E-04 -.523E+02 0.492E+01 -.125E+02 0.548E+02 -.648E+01 0.124E+02 -.252E+01 0.154E+01 0.750E-01 0.280E-02 0.414E-03 0.228E-04 0.523E+02 0.492E+01 0.125E+02 -.548E+02 -.648E+01 -.124E+02 0.252E+01 0.154E+01 -.750E-01 -.280E-02 0.414E-03 -.228E-04 0.117E+02 -.284E-06 -.558E+02 -.120E+02 0.105E-04 0.560E+02 0.367E+00 0.000E+00 -.228E+00 0.790E-03 -.635E-07 0.392E-02 -.117E+02 0.284E-06 0.558E+02 0.120E+02 -.105E-04 -.560E+02 -.367E+00 0.000E+00 0.228E+00 -.790E-03 0.635E-07 -.392E-02 0.377E+02 -.908E-07 0.748E+02 -.383E+02 0.769E-05 -.752E+02 0.584E+00 -.542E-19 0.440E+00 0.194E-02 -.489E-07 0.349E-02 -.377E+02 0.908E-07 -.748E+02 0.383E+02 -.769E-05 0.752E+02 -.584E+00 0.542E-19 -.440E+00 -.194E-02 0.489E-07 -.349E-02 0.216E+02 -.824E+02 0.307E+02 -.218E+02 0.826E+02 -.311E+02 0.233E+00 -.156E+00 0.407E+00 0.696E-03 0.880E-03 0.839E-03 -.216E+02 -.824E+02 -.307E+02 0.218E+02 0.826E+02 0.311E+02 -.233E+00 -.156E+00 -.407E+00 -.697E-03 0.880E-03 -.839E-03 -.216E+02 0.824E+02 -.307E+02 0.218E+02 -.826E+02 0.311E+02 -.233E+00 0.156E+00 -.407E+00 -.696E-03 -.880E-03 -.839E-03 0.216E+02 0.824E+02 0.307E+02 -.218E+02 -.826E+02 -.311E+02 0.233E+00 0.156E+00 0.407E+00 0.697E-03 -.880E-03 0.839E-03 0.238E+02 -.229E+03 0.100E+03 -.338E+02 0.265E+03 -.120E+03 0.100E+02 -.353E+02 0.203E+02 0.109E-02 0.291E-02 -.155E-02 -.238E+02 -.229E+03 -.100E+03 0.338E+02 0.265E+03 0.120E+03 -.100E+02 -.353E+02 -.203E+02 -.109E-02 0.291E-02 0.155E-02 -.238E+02 0.229E+03 -.100E+03 0.338E+02 -.265E+03 0.120E+03 -.100E+02 0.353E+02 -.203E+02 -.109E-02 -.291E-02 0.155E-02 0.238E+02 0.229E+03 0.100E+03 -.338E+02 -.265E+03 -.120E+03 0.100E+02 0.353E+02 0.203E+02 0.109E-02 -.291E-02 -.155E-02 0.108E+02 0.236E+03 0.113E+03 -.195E+02 -.271E+03 -.135E+03 0.873E+01 0.359E+02 0.223E+02 -.441E-03 -.114E-02 0.118E-02 -.108E+02 0.236E+03 -.113E+03 0.195E+02 -.271E+03 0.135E+03 -.873E+01 0.359E+02 -.223E+02 0.441E-03 -.114E-02 -.118E-02 -.108E+02 -.236E+03 -.113E+03 0.195E+02 0.271E+03 0.135E+03 -.873E+01 -.359E+02 -.223E+02 0.441E-03 0.114E-02 -.118E-02 0.108E+02 -.236E+03 0.113E+03 -.195E+02 0.271E+03 -.135E+03 0.873E+01 -.359E+02 0.223E+02 -.441E-03 0.114E-02 0.118E-02 0.360E+02 0.148E+02 -.234E+03 -.502E+02 -.169E+02 0.275E+03 0.142E+02 0.212E+01 -.411E+02 0.142E-02 0.757E-03 -.133E-02 -.360E+02 0.148E+02 0.234E+03 0.502E+02 -.169E+02 -.275E+03 -.142E+02 0.212E+01 0.411E+02 -.142E-02 0.757E-03 0.133E-02 -.360E+02 -.148E+02 0.234E+03 0.502E+02 0.169E+02 -.275E+03 -.142E+02 -.212E+01 0.411E+02 -.142E-02 -.757E-03 0.133E-02 0.360E+02 -.148E+02 -.234E+03 -.502E+02 0.169E+02 0.275E+03 0.142E+02 -.212E+01 -.411E+02 0.142E-02 -.757E-03 -.133E-02 -.120E+02 -.204E+03 0.983E+02 0.364E+01 0.238E+03 -.115E+03 0.838E+01 -.340E+02 0.162E+02 -.579E-03 0.307E-02 0.160E-03 0.120E+02 -.204E+03 -.983E+02 -.364E+01 0.238E+03 0.115E+03 -.838E+01 -.340E+02 -.162E+02 0.579E-03 0.307E-02 -.160E-03 0.120E+02 0.204E+03 -.983E+02 -.364E+01 -.238E+03 0.115E+03 -.838E+01 0.340E+02 -.162E+02 0.579E-03 -.307E-02 -.160E-03 -.120E+02 0.204E+03 0.983E+02 0.364E+01 -.238E+03 -.115E+03 0.838E+01 0.340E+02 0.162E+02 -.579E-03 -.307E-02 0.160E-03 0.683E+01 0.195E+03 0.103E+03 -.171E+02 -.228E+03 -.119E+03 0.104E+02 0.322E+02 0.161E+02 0.957E-03 -.285E-02 -.289E-03 -.683E+01 0.195E+03 -.103E+03 0.171E+02 -.228E+03 0.119E+03 -.104E+02 0.322E+02 -.161E+02 -.957E-03 -.285E-02 0.289E-03 -.683E+01 -.195E+03 -.103E+03 0.171E+02 0.228E+03 0.119E+03 -.104E+02 -.322E+02 -.161E+02 -.957E-03 0.285E-02 0.289E-03 0.683E+01 -.195E+03 0.103E+03 -.171E+02 0.228E+03 -.119E+03 0.104E+02 -.322E+02 0.161E+02 0.957E-03 0.285E-02 -.289E-03 0.250E+02 -.142E+02 -.225E+03 -.376E+02 0.159E+02 0.264E+03 0.126E+02 -.166E+01 -.388E+02 0.258E-02 0.275E-03 0.154E-02 -.250E+02 -.142E+02 0.225E+03 0.376E+02 0.159E+02 -.264E+03 -.126E+02 -.166E+01 0.388E+02 -.258E-02 0.275E-03 -.154E-02 -.250E+02 0.142E+02 0.225E+03 0.376E+02 -.159E+02 -.264E+03 -.126E+02 0.166E+01 0.388E+02 -.258E-02 -.275E-03 -.154E-02 0.250E+02 0.142E+02 -.225E+03 -.376E+02 -.159E+02 0.264E+03 0.126E+02 0.166E+01 -.388E+02 0.258E-02 -.275E-03 0.154E-02 -.247E+03 -.471E+02 -.122E+02 0.287E+03 0.535E+02 0.161E+02 -.403E+02 -.637E+01 -.395E+01 0.128E-02 -.223E-03 0.345E-03 0.247E+03 -.471E+02 0.122E+02 -.287E+03 0.535E+02 -.161E+02 0.403E+02 -.637E+01 0.395E+01 -.128E-02 -.223E-03 -.345E-03 0.247E+03 0.471E+02 0.122E+02 -.287E+03 -.535E+02 -.161E+02 0.403E+02 0.637E+01 0.395E+01 -.128E-02 0.223E-03 -.345E-03 -.247E+03 0.471E+02 -.122E+02 0.287E+03 -.535E+02 0.161E+02 -.403E+02 0.637E+01 -.395E+01 0.128E-02 0.223E-03 0.345E-03 -.279E+03 0.168E+02 -.230E+01 0.326E+03 -.185E+02 0.334E+01 -.469E+02 0.171E+01 -.106E+01 0.142E-02 0.118E-02 0.919E-03 0.279E+03 0.168E+02 0.230E+01 -.326E+03 -.185E+02 -.334E+01 0.469E+02 0.171E+01 0.106E+01 -.142E-02 0.118E-02 -.919E-03 0.279E+03 -.168E+02 0.230E+01 -.326E+03 0.185E+02 -.334E+01 0.469E+02 -.171E+01 0.106E+01 -.142E-02 -.118E-02 -.919E-03 -.279E+03 -.168E+02 -.230E+01 0.326E+03 0.185E+02 0.334E+01 -.469E+02 -.171E+01 -.106E+01 0.142E-02 -.118E-02 0.919E-03 -.131E+02 0.337E-05 -.124E+03 -.613E+00 0.207E-05 0.919E+02 0.137E+02 -.271E-19 0.325E+02 -.648E-02 0.692E-08 0.424E-02 0.131E+02 -.337E-05 0.124E+03 0.613E+00 -.207E-05 -.919E+02 -.137E+02 0.271E-19 -.325E+02 0.648E-02 -.692E-08 -.424E-02 0.737E+00 0.344E-05 -.110E+03 -.513E+01 -.390E-06 0.775E+02 0.440E+01 -.136E-19 0.329E+02 0.266E-02 0.226E-08 -.160E-02 -.737E+00 -.344E-05 0.110E+03 0.513E+01 0.390E-06 -.775E+02 -.440E+01 0.136E-19 -.329E+02 -.266E-02 -.226E-08 0.160E-02 0.267E+02 0.534E+02 -.906E+00 -.317E+02 -.214E+02 -.922E+01 0.501E+01 -.320E+02 0.102E+02 0.285E-02 0.538E-03 0.156E-02 -.267E+02 0.534E+02 0.906E+00 0.317E+02 -.214E+02 0.922E+01 -.501E+01 -.320E+02 -.102E+02 -.285E-02 0.538E-03 -.156E-02 -.267E+02 -.534E+02 0.906E+00 0.317E+02 0.214E+02 0.922E+01 -.501E+01 0.320E+02 -.102E+02 -.285E-02 -.538E-03 -.156E-02 0.267E+02 -.534E+02 -.906E+00 -.317E+02 0.214E+02 -.922E+01 0.501E+01 0.320E+02 0.102E+02 0.285E-02 -.538E-03 0.156E-02 0.189E+02 -.107E+03 0.157E+03 -.537E+02 0.100E+03 -.175E+03 0.347E+02 0.680E+01 0.187E+02 0.454E-04 0.499E-03 0.128E-02 -.189E+02 -.107E+03 -.157E+03 0.537E+02 0.100E+03 0.175E+03 -.347E+02 0.680E+01 -.187E+02 -.454E-04 0.499E-03 -.128E-02 -.189E+02 0.107E+03 -.157E+03 0.537E+02 -.100E+03 0.175E+03 -.347E+02 -.680E+01 -.187E+02 -.454E-04 -.499E-03 -.128E-02 0.189E+02 0.107E+03 0.157E+03 -.537E+02 -.100E+03 -.175E+03 0.347E+02 -.680E+01 0.187E+02 0.454E-04 -.499E-03 0.128E-02 0.231E+02 0.103E+03 0.120E+03 -.599E+02 -.909E+02 -.124E+03 0.368E+02 -.122E+02 0.324E+01 0.251E-02 0.233E-02 -.567E-02 -.231E+02 0.103E+03 -.120E+03 0.599E+02 -.909E+02 0.124E+03 -.368E+02 -.122E+02 -.324E+01 -.251E-02 0.233E-02 0.567E-02 -.231E+02 -.103E+03 -.120E+03 0.599E+02 0.909E+02 0.124E+03 -.368E+02 0.122E+02 -.324E+01 -.251E-02 -.233E-02 0.567E-02 0.231E+02 -.103E+03 0.120E+03 -.599E+02 0.909E+02 -.124E+03 0.368E+02 0.122E+02 0.324E+01 0.251E-02 -.233E-02 -.567E-02 -.160E+02 0.349E+02 -.290E+02 0.374E+02 -.128E+02 0.422E+02 -.214E+02 -.220E+02 -.132E+02 0.908E-03 -.868E-04 0.211E-02 0.160E+02 0.349E+02 0.290E+02 -.374E+02 -.128E+02 -.422E+02 0.214E+02 -.220E+02 0.132E+02 -.908E-03 -.868E-04 -.211E-02 0.160E+02 -.349E+02 0.290E+02 -.374E+02 0.128E+02 -.422E+02 0.214E+02 0.220E+02 0.132E+02 -.908E-03 0.868E-04 -.211E-02 -.160E+02 -.349E+02 -.290E+02 0.374E+02 0.128E+02 0.422E+02 -.214E+02 0.220E+02 -.132E+02 0.908E-03 0.868E-04 0.211E-02 0.350E+02 -.343E-05 -.527E+02 -.634E+02 -.121E-05 0.298E+02 0.284E+02 0.000E+00 0.228E+02 0.259E-02 0.296E-07 -.529E-02 -.350E+02 0.343E-05 0.527E+02 0.634E+02 0.121E-05 -.298E+02 -.284E+02 0.000E+00 -.228E+02 -.259E-02 -.296E-07 0.529E-02 -.735E+02 -.863E-06 -.375E+02 0.813E+02 0.495E-07 0.390E+02 -.788E+01 0.000E+00 -.146E+01 0.306E-03 -.150E-07 0.347E-03 0.735E+02 0.863E-06 0.375E+02 -.813E+02 -.495E-07 -.390E+02 0.788E+01 0.000E+00 0.146E+01 -.306E-03 0.150E-07 -.347E-03 0.316E+02 0.490E-06 -.943E+02 -.356E+02 0.457E-06 0.102E+03 0.407E+01 -.265E-22 -.745E+01 0.402E-04 -.789E-08 -.699E-04 -.316E+02 -.490E-06 0.943E+02 0.356E+02 -.457E-06 -.102E+03 -.407E+01 0.265E-22 0.745E+01 -.402E-04 0.789E-08 0.699E-04 -.537E+02 0.491E-06 -.391E+02 0.605E+02 0.374E-07 0.419E+02 -.682E+01 0.000E+00 -.280E+01 0.276E-03 0.705E-08 -.282E-03 0.537E+02 -.491E-06 0.391E+02 -.605E+02 -.374E-07 -.419E+02 0.682E+01 0.000E+00 0.280E+01 -.276E-03 -.705E-08 0.282E-03 0.481E+02 -.990E-07 -.901E+02 -.533E+02 0.151E-06 0.968E+02 0.518E+01 -.212E-21 -.668E+01 0.470E-05 0.373E-08 -.158E-03 -.481E+02 0.990E-07 0.901E+02 0.533E+02 -.151E-06 -.968E+02 -.518E+01 0.212E-21 0.668E+01 -.470E-05 -.373E-08 0.158E-03 -.361E+02 0.275E+02 -.490E+02 0.405E+02 -.294E+02 0.542E+02 -.439E+01 0.192E+01 -.518E+01 -.310E-04 0.114E-03 -.306E-03 0.361E+02 0.275E+02 0.490E+02 -.405E+02 -.294E+02 -.542E+02 0.439E+01 0.192E+01 0.518E+01 0.310E-04 0.114E-03 0.306E-03 0.361E+02 -.275E+02 0.490E+02 -.405E+02 0.294E+02 -.542E+02 0.439E+01 -.192E+01 0.518E+01 0.310E-04 -.114E-03 0.306E-03 -.361E+02 -.275E+02 -.490E+02 0.405E+02 0.294E+02 0.542E+02 -.439E+01 -.192E+01 -.518E+01 -.310E-04 -.114E-03 -.306E-03 0.416E+02 0.655E+02 0.192E+02 -.458E+02 -.717E+02 -.210E+02 0.417E+01 0.614E+01 0.183E+01 0.142E-03 0.634E-04 -.356E-04 -.416E+02 0.655E+02 -.192E+02 0.458E+02 -.717E+02 0.210E+02 -.417E+01 0.614E+01 -.183E+01 -.142E-03 0.634E-04 0.356E-04 -.416E+02 -.655E+02 -.192E+02 0.458E+02 0.717E+02 0.210E+02 -.417E+01 -.614E+01 -.183E+01 -.142E-03 -.634E-04 0.356E-04 0.416E+02 -.655E+02 0.192E+02 -.458E+02 0.717E+02 -.210E+02 0.417E+01 -.614E+01 0.183E+01 0.142E-03 -.634E-04 -.356E-04 -.629E+02 -.190E+02 0.462E+02 0.699E+02 0.188E+02 -.497E+02 -.699E+01 0.289E+00 0.351E+01 0.424E-04 0.166E-03 0.259E-03 0.629E+02 -.190E+02 -.462E+02 -.699E+02 0.188E+02 0.497E+02 0.699E+01 0.289E+00 -.351E+01 -.425E-04 0.166E-03 -.259E-03 0.629E+02 0.190E+02 -.462E+02 -.699E+02 -.188E+02 0.497E+02 0.699E+01 -.289E+00 -.351E+01 -.424E-04 -.166E-03 -.259E-03 -.629E+02 0.190E+02 0.462E+02 0.699E+02 -.188E+02 -.497E+02 -.699E+01 -.289E+00 0.351E+01 0.425E-04 -.166E-03 0.259E-03 -.181E+02 -.455E+02 -.242E+02 0.193E+02 0.491E+02 0.311E+02 -.118E+01 -.354E+01 -.691E+01 0.723E-04 0.150E-03 0.384E-03 0.181E+02 -.455E+02 0.242E+02 -.193E+02 0.491E+02 -.311E+02 0.118E+01 -.354E+01 0.691E+01 -.723E-04 0.150E-03 -.384E-03 0.181E+02 0.455E+02 0.242E+02 -.193E+02 -.491E+02 -.311E+02 0.118E+01 0.354E+01 0.691E+01 -.723E-04 -.150E-03 -.384E-03 -.181E+02 0.455E+02 -.242E+02 0.193E+02 -.491E+02 0.311E+02 -.118E+01 0.354E+01 -.691E+01 0.723E-04 -.150E-03 0.384E-03 -.525E+02 0.271E+02 0.662E+02 0.581E+02 -.275E+02 -.725E+02 -.559E+01 0.420E+00 0.625E+01 0.422E-04 0.208E-03 -.994E-04 0.525E+02 0.271E+02 -.662E+02 -.581E+02 -.275E+02 0.725E+02 0.559E+01 0.420E+00 -.625E+01 -.422E-04 0.208E-03 0.994E-04 0.525E+02 -.271E+02 -.662E+02 -.581E+02 0.275E+02 0.725E+02 0.559E+01 -.420E+00 -.625E+01 -.422E-04 -.208E-03 0.994E-04 -.525E+02 -.271E+02 0.662E+02 0.581E+02 0.275E+02 -.725E+02 -.559E+01 -.420E+00 0.625E+01 0.422E-04 -.208E-03 -.994E-04 -.314E+02 0.497E+02 -.228E+02 0.342E+02 -.536E+02 0.291E+02 -.274E+01 0.394E+01 -.634E+01 0.263E-03 -.107E-03 -.261E-03 0.314E+02 0.497E+02 0.228E+02 -.342E+02 -.536E+02 -.291E+02 0.274E+01 0.394E+01 0.634E+01 -.263E-03 -.107E-03 0.261E-03 0.314E+02 -.497E+02 0.228E+02 -.342E+02 0.536E+02 -.291E+02 0.274E+01 -.394E+01 0.634E+01 -.263E-03 0.107E-03 0.261E-03 -.314E+02 -.497E+02 -.228E+02 0.342E+02 0.536E+02 0.291E+02 -.274E+01 -.394E+01 -.634E+01 0.263E-03 0.107E-03 -.261E-03 -.300E+01 0.801E+02 -.260E+01 0.375E+01 -.879E+02 0.195E+01 -.780E+00 0.768E+01 0.638E+00 0.259E-03 0.126E-04 0.234E-03 0.300E+01 0.801E+02 0.260E+01 -.375E+01 -.879E+02 -.195E+01 0.780E+00 0.768E+01 -.638E+00 -.259E-03 0.126E-04 -.234E-03 0.300E+01 -.801E+02 0.260E+01 -.375E+01 0.879E+02 -.195E+01 0.780E+00 -.768E+01 -.638E+00 -.259E-03 -.126E-04 -.234E-03 -.300E+01 -.801E+02 -.260E+01 0.375E+01 0.879E+02 0.195E+01 -.780E+00 -.768E+01 0.638E+00 0.259E-03 -.126E-04 0.234E-03 0.468E+02 -.105E+02 0.215E+02 -.536E+02 0.122E+02 -.253E+02 0.677E+01 -.179E+01 0.383E+01 0.294E-03 0.141E-03 0.390E-03 -.468E+02 -.105E+02 -.215E+02 0.536E+02 0.122E+02 0.253E+02 -.677E+01 -.179E+01 -.383E+01 -.294E-03 0.141E-03 -.390E-03 -.468E+02 0.105E+02 -.215E+02 0.536E+02 -.122E+02 0.253E+02 -.677E+01 0.179E+01 -.383E+01 -.294E-03 -.141E-03 -.390E-03 0.468E+02 0.105E+02 0.215E+02 -.536E+02 -.122E+02 -.253E+02 0.677E+01 0.179E+01 0.383E+01 0.294E-03 -.141E-03 0.390E-03 -.592E+02 -.846E-06 0.160E+02 0.663E+02 -.129E-05 -.185E+02 -.706E+01 0.000E+00 0.250E+01 -.357E-03 0.124E-07 -.293E-03 0.592E+02 0.846E-06 -.160E+02 -.663E+02 0.129E-05 0.185E+02 0.706E+01 0.000E+00 -.250E+01 0.357E-03 -.124E-07 0.293E-03 0.132E+02 -.697E-07 -.802E+02 -.136E+02 -.116E-06 0.884E+02 0.398E+00 0.000E+00 -.814E+01 0.104E-03 0.541E-08 -.577E-04 -.132E+02 0.697E-07 0.802E+02 0.136E+02 0.116E-06 -.884E+02 -.398E+00 0.000E+00 0.814E+01 -.104E-03 -.541E-08 0.577E-04 ----------------------------------------------------------------------------------------------- 0.119E-09 0.575E-10 -.156E-09 0.480E-13 0.786E-12 0.327E-12 -.150E-13 0.373E-13 -.178E-14 -.125E-10 -.108E-10 -.166E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44283 -0.00000 3.86861 -0.006146 0.000000 -0.006967 5.54676 -0.00000 5.49392 0.006146 0.000000 0.006967 2.93637 -0.00000 8.90008 -0.003448 0.000000 0.002925 16.05323 -0.00000 0.46246 0.003448 0.000000 -0.002925 23.02937 4.93594 7.79876 -0.004019 -0.000005 -0.004371 15.88007 4.93594 1.33499 0.004019 -0.000005 0.004371 5.92015 3.09458 1.44938 0.004019 0.000005 0.004371 13.06945 3.09458 7.91315 -0.004019 0.000005 -0.004371 9.49480 -0.00000 4.68127 -0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51484 4.01526 4.73846 -0.000000 0.000000 -0.000000 14.47476 4.01526 4.62407 -0.000000 0.000000 -0.000000 19.72642 4.01681 2.13713 -0.013251 -0.003895 0.000900 19.18301 4.01681 6.99663 0.013251 -0.003895 -0.000900 9.22309 4.01371 7.11102 0.013251 0.003895 -0.000900 9.76650 4.01371 2.25152 -0.013251 0.003895 0.000900 21.35245 5.27595 4.71806 -0.011107 0.005796 -0.019981 17.55698 5.27595 4.41569 0.011107 0.005796 0.019981 7.59706 2.75457 4.53009 0.011107 -0.005796 0.019981 11.39253 2.75457 4.83245 -0.011107 -0.005796 -0.019981 17.05831 2.75323 9.27156 0.006023 0.004677 0.000435 21.85112 2.75323 -0.13780 -0.006023 0.004677 -0.000435 11.89120 5.27729 -0.02341 -0.006023 -0.004677 -0.000435 7.09839 5.27729 9.38595 0.006023 -0.004677 0.000435 3.90891 -0.00000 2.56323 -0.006416 0.000000 0.007869 15.08068 -0.00000 6.79931 0.006416 0.000000 -0.007869 2.27497 -0.00000 5.80990 -0.017223 0.000000 0.002624 16.71463 -0.00000 3.55264 0.017223 0.000000 -0.002624 23.44477 6.23559 1.00780 0.001620 0.003394 0.003757 15.46466 6.23559 8.12596 -0.001620 0.003394 -0.003757 5.50474 1.79493 8.24035 -0.001620 -0.003394 -0.003757 13.48485 1.79493 1.12219 0.001620 -0.003394 0.003757 20.45805 3.86389 8.58144 -0.007663 0.016488 -0.007816 18.45139 3.86389 0.55231 0.007663 0.016488 0.007816 8.49147 4.16662 0.66670 0.007663 -0.016488 0.007816 10.49813 4.16662 8.69583 -0.007663 -0.016488 -0.007816 20.94440 4.16986 3.82293 0.003647 0.006794 0.007233 17.96503 4.16986 5.31082 -0.003647 0.006794 -0.007233 8.00511 3.86065 5.42521 -0.003647 -0.006794 -0.007233 10.98448 3.86065 3.93733 0.003647 -0.006794 0.007233 20.77259 5.08622 6.06234 0.005322 0.012094 -0.011693 18.13685 5.08622 3.07142 -0.005322 0.012094 0.011693 8.17693 2.94429 3.18581 -0.005322 -0.012094 0.011693 10.81267 2.94429 6.17673 0.005322 -0.012094 -0.011693 20.90770 6.59136 4.13238 -0.003136 -0.005262 0.000605 18.00173 6.59136 5.00138 0.003136 -0.005262 -0.000605 8.04181 1.43916 5.11577 0.003136 0.005262 -0.000605 10.94778 1.43916 4.24677 -0.003136 0.005262 0.000605 20.40410 1.45209 8.87850 -0.012117 -0.017923 0.002387 18.50534 1.45209 0.25525 0.012117 -0.017923 -0.002387 8.54542 6.57843 0.36965 0.012117 0.017923 -0.002387 10.44418 6.57843 8.99289 -0.012117 0.017923 0.002387 21.31395 2.95556 1.23924 0.001801 0.001754 0.018899 17.59548 2.95556 7.89452 -0.001801 0.001754 -0.018899 7.63556 5.07495 8.00891 -0.001801 -0.001754 -0.018899 11.35403 5.07495 1.35363 0.001801 -0.001754 0.018899 22.83987 5.34799 4.81924 -0.004889 -0.006807 -0.002595 16.06956 5.34799 4.31451 0.004889 -0.006807 0.002595 6.10964 2.68252 4.42890 0.004889 0.006807 0.002595 12.87995 2.68252 4.93364 -0.004889 0.006807 -0.002595 3.40105 2.69611 0.11062 0.022186 0.003401 0.007717 15.58855 2.69611 9.25191 -0.022186 0.003401 -0.007717 25.54847 5.33440 9.13752 -0.022186 -0.003401 -0.007717 13.36096 5.33440 -0.00377 0.022186 -0.003401 0.007717 0.74251 -0.00000 1.93581 -0.014345 0.000000 0.001100 18.24708 -0.00000 7.42673 0.014345 0.000000 -0.001100 10.01330 -0.00000 6.64544 0.005893 0.000000 -0.002025 8.97629 -0.00000 2.71710 -0.005893 0.000000 0.002025 3.65655 2.74841 6.13247 0.013862 -0.010631 0.002182 15.33304 2.74841 3.23006 -0.013862 -0.010631 -0.002182 25.29296 5.28211 3.11567 -0.013862 0.010631 -0.002182 13.61647 5.28211 6.01808 0.013862 0.010631 0.002182 20.44981 5.84125 1.48878 0.005591 0.012414 -0.000279 18.45962 5.84125 7.64497 -0.005591 0.012414 0.000279 8.49970 2.18927 7.75936 -0.005591 -0.012414 0.000279 10.48989 2.18927 1.60317 0.005591 -0.012414 -0.000279 19.85513 2.19948 6.23270 0.003771 -0.011027 -0.014872 19.05430 2.19948 2.90106 -0.003771 -0.011027 0.014872 9.09438 5.83104 3.01545 -0.003771 0.011027 0.014872 9.89521 5.83104 6.34709 0.003771 0.011027 -0.014872 3.61005 2.99863 3.19954 -0.002436 0.013253 0.001250 15.37955 2.99863 6.16300 0.002436 0.013253 -0.001250 25.33947 5.03189 6.04861 0.002436 -0.013253 -0.001250 13.56996 5.03189 3.08514 -0.002436 -0.013253 0.001250 12.29641 -0.00000 7.91976 0.001529 0.000000 -0.015942 6.69318 -0.00000 1.44278 -0.001529 0.000000 0.015942 1.70638 -0.00000 2.13128 -0.015201 0.000000 -0.004675 17.28322 -0.00000 7.23125 0.015201 0.000000 0.004675 0.28790 -0.00000 2.79425 0.013565 0.000000 0.014852 18.70170 -0.00000 6.56829 -0.013565 0.000000 -0.014852 10.93148 -0.00000 7.03958 0.008432 0.000000 0.007668 8.05812 -0.00000 2.32296 -0.008432 0.000000 -0.007668 9.42188 -0.00000 7.41617 -0.002338 0.000000 -0.000090 9.56772 -0.00000 1.94637 0.002338 0.000000 0.000090 4.27738 2.45306 6.86677 -0.001767 -0.001079 0.001360 14.71222 2.45306 2.49577 0.001767 -0.001079 -0.001360 24.67214 5.57745 2.38137 0.001767 0.001079 -0.001360 14.23730 5.57745 6.75238 -0.001767 0.001079 0.001360 3.12858 1.94013 5.90407 -0.000322 -0.003147 -0.000323 15.86101 1.94013 3.45847 0.000322 -0.003147 0.000323 25.82093 6.09038 3.34408 0.000322 0.003147 0.000323 13.08850 6.09038 5.78968 -0.000322 0.003147 -0.000323 21.34450 5.80752 1.06763 0.003879 0.002500 -0.003751 17.56493 5.80752 8.06613 -0.003879 0.002500 0.003751 7.60501 2.22299 8.18052 -0.003879 -0.002500 0.003751 11.38458 2.22299 1.18202 0.003879 -0.002500 -0.003751 20.62051 6.28318 2.35653 -0.000697 -0.000007 -0.009256 18.28893 6.28318 6.77723 0.000697 -0.000007 0.009256 8.32901 1.74734 6.89162 0.000697 0.000007 0.009256 10.66059 1.74734 2.47092 -0.000697 0.000007 -0.009256 20.52162 2.14690 5.52345 0.000129 0.010099 -0.004327 18.38781 2.14690 3.61031 -0.000129 0.010099 0.004327 8.42790 5.88361 3.72470 -0.000129 -0.010099 0.004327 10.56170 5.88361 5.63784 0.000129 -0.010099 -0.004327 20.21915 1.70842 7.00800 0.000897 -0.003747 -0.010291 18.69028 1.70842 2.12575 -0.000897 -0.003747 0.010291 8.73036 6.32209 2.24014 -0.000897 0.003747 0.010291 10.25923 6.32209 7.12239 0.000897 0.003747 -0.010291 3.70098 2.01745 3.11188 -0.007210 -0.008433 0.004211 15.28862 2.01745 6.25065 0.007210 -0.008433 -0.004211 25.24854 6.01306 6.13626 0.007210 0.008433 -0.004211 13.66090 6.01306 2.99749 -0.007210 0.008433 0.004211 22.69037 3.20719 2.49539 0.006781 -0.002377 0.005287 16.21907 3.20719 6.63837 -0.006781 -0.002377 -0.005287 6.25915 4.82333 6.75276 -0.006781 0.002377 -0.005287 12.73045 4.82333 2.60978 0.006781 0.002377 0.005287 13.24210 -0.00000 7.61737 -0.009029 0.000000 0.006031 5.74749 -0.00000 1.74516 0.009029 0.000000 -0.006031 12.27630 -0.00000 8.90040 -0.001777 0.000000 -0.005294 6.71329 -0.00000 0.46214 0.001777 0.000000 0.005294 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8501785239 eV energy without entropy= -689.8501785239 energy(sigma->0) = -689.85017852 d Force = 0.8643996E-03[ 0.604E-03, 0.112E-02] d Energy = 0.9498905E-03-0.855E-04 d Force = 0.1116373E+01[ 0.112E+01, 0.112E+01] d Ewald = 0.1794608E+01-0.678E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000950 1 .order -0.000927 -0.001214 -0.000640 (g-gl).g = 0.269E-02 g.g = 0.286E-02 gl.gl = 0.299E-02 g(Force) = 0.273E-02 g(Stress)= 0.126E-03 ortho = 0.209E-03 gamma = 0.89880 trial = 0.39828 opt step = 0.84176 (harmonic = 0.84176) maximal distance =0.00618049 next E = -689.850512 (d E = -0.00128) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2086976E-02 (-0.3981236E-01) number of electron 560.0000005 magnetization augmentation part 35.0808871 magnetization free energy = -0.677551249089E+03 energy without entropy= -0.677551249089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6861733E-03 (-0.8937331E-03) number of electron 560.0000005 magnetization augmentation part 35.0852360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9877 0.9877 free energy = -0.677551935262E+03 energy without entropy= -0.677551935262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6819663E-04 (-0.2459069E-04) number of electron 560.0000005 magnetization augmentation part 35.0862459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4077 1.0746 1.7407 free energy = -0.677551867065E+03 energy without entropy= -0.677551867065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1937801E-04 (-0.1042608E-04) number of electron 560.0000005 magnetization augmentation part 35.0856259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 2.2240 0.9473 0.9473 free energy = -0.677551847687E+03 energy without entropy= -0.677551847687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2500557E-05 (-0.1737764E-05) number of electron 560.0000005 magnetization augmentation part 35.0856259 magnetization free energy = -0.677551850188E+03 energy without entropy= -0.677551850188E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5410 2 -35.5410 3 -35.1628 4 -35.1628 5 -35.0876 6 -35.0877 7 -35.0876 8 -35.0877 9 -39.1725 10 -39.2064 11 -39.0913 12 -39.0913 13 -39.0741 14 -39.0741 15 -39.0741 16 -39.0741 17 -95.1599 18 -95.1600 19 -95.1599 20 -95.1600 21 -94.8755 22 -94.8755 23 -94.8755 24 -94.8755 25 -93.9006 26 -93.9006 27 -93.3582 28 -93.3582 29 -93.2621 30 -93.2621 31 -93.2621 32 -93.2621 33 -74.4329 34 -74.4329 35 -74.4329 36 -74.4329 37 -74.6545 38 -74.6545 39 -74.6545 40 -74.6545 41 -74.6416 42 -74.6416 43 -74.6416 44 -74.6416 45 -74.8379 46 -74.8379 47 -74.8379 48 -74.8379 49 -74.6156 50 -74.6156 51 -74.6156 52 -74.6156 53 -74.5341 54 -74.5341 55 -74.5341 56 -74.5341 57 -74.7332 58 -74.7332 59 -74.7332 60 -74.7332 61 -74.2106 62 -74.2106 63 -74.2106 64 -74.2106 65 -75.2391 66 -75.2391 67 -74.9302 68 -74.9302 69 -75.1349 70 -75.1349 71 -75.1349 72 -75.1349 73 -74.8830 74 -74.8830 75 -74.8830 76 -74.8830 77 -75.3560 78 -75.3560 79 -75.3560 80 -75.3560 81 -75.1629 82 -75.1629 83 -75.1629 84 -75.1629 85 -75.0944 86 -75.0944 87 -38.7581 88 -38.7581 89 -39.1482 90 -39.1482 91 -38.0772 92 -38.0772 93 -39.0053 94 -39.0053 95 -38.2888 96 -38.2887 97 -38.2888 98 -38.2887 99 -38.6040 100 -38.6040 101 -38.6040 102 -38.6040 103 -38.2689 104 -38.2690 105 -38.2689 106 -38.2690 107 -38.5174 108 -38.5174 109 -38.5174 110 -38.5174 111 -39.1186 112 -39.1186 113 -39.1186 114 -39.1186 115 -38.7935 116 -38.7935 117 -38.7935 118 -38.7935 119 -38.6509 120 -38.6509 121 -38.6509 122 -38.6509 123 -38.5133 124 -38.5133 125 -38.5133 126 -38.5133 127 -38.5989 128 -38.5989 129 -38.7716 130 -38.7716 E-fermi : -0.2854 XC(G=0): -8.5155 alpha+bet : -7.6883 Fermi energy: -0.2853911387 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2569 2.00000 2 -28.2569 2.00000 3 -27.8966 2.00000 4 -27.8965 2.00000 5 -27.8164 2.00000 6 -27.8164 2.00000 7 -27.8102 2.00000 8 -27.8102 2.00000 9 -23.5737 2.00000 10 -23.5651 2.00000 11 -23.5086 2.00000 12 -23.5058 2.00000 13 -23.2828 2.00000 14 -23.2772 2.00000 15 -23.2232 2.00000 16 -23.2188 2.00000 17 -20.1205 2.00000 18 -20.0969 2.00000 19 -20.0584 2.00000 20 -20.0371 2.00000 21 -19.9618 2.00000 22 -19.9392 2.00000 23 -19.9288 2.00000 24 -19.9267 2.00000 25 -19.8768 2.00000 26 -19.8575 2.00000 27 -19.8320 2.00000 28 -19.8310 2.00000 29 -19.7499 2.00000 30 -19.7468 2.00000 31 -19.7082 2.00000 32 -19.7029 2.00000 33 -19.6968 2.00000 34 -19.6896 2.00000 35 -19.6804 2.00000 36 -19.6660 2.00000 37 -19.4415 2.00000 38 -19.4124 2.00000 39 -19.3918 2.00000 40 -19.3886 2.00000 41 -19.3409 2.00000 42 -19.3397 2.00000 43 -19.3195 2.00000 44 -19.3158 2.00000 45 -19.2983 2.00000 46 -19.2975 2.00000 47 -19.2477 2.00000 48 -19.2375 2.00000 49 -19.2160 2.00000 50 -19.1744 2.00000 51 -19.1244 2.00000 52 -19.1042 2.00000 53 -19.0986 2.00000 54 -19.0896 2.00000 55 -19.0366 2.00000 56 -19.0356 2.00000 57 -19.0342 2.00000 58 -19.0222 2.00000 59 -18.9958 2.00000 60 -18.9724 2.00000 61 -18.9383 2.00000 62 -18.9111 2.00000 63 -13.5519 2.00000 64 -13.5506 2.00000 65 -13.0075 2.00000 66 -13.0022 2.00000 67 -12.9393 2.00000 68 -12.9370 2.00000 69 -12.8745 2.00000 70 -12.8715 2.00000 71 -11.7579 2.00000 72 -11.7561 2.00000 73 -11.7548 2.00000 74 -11.7547 2.00000 75 -11.7315 2.00000 76 -11.7314 2.00000 77 -11.4313 2.00000 78 -11.4259 2.00000 79 -11.4026 2.00000 80 -11.4017 2.00000 81 -11.3961 2.00000 82 -11.3952 2.00000 83 -11.3824 2.00000 84 -11.3819 2.00000 85 -11.3575 2.00000 86 -11.3556 2.00000 87 -11.3298 2.00000 88 -11.3257 2.00000 89 -11.3033 2.00000 90 -11.3005 2.00000 91 -11.3000 2.00000 92 -11.2982 2.00000 93 -11.2885 2.00000 94 -11.2863 2.00000 95 -9.6232 2.00000 96 -9.4560 2.00000 97 -9.4173 2.00000 98 -9.2618 2.00000 99 -9.2530 2.00000 100 -9.0276 2.00000 101 -9.0184 2.00000 102 -8.8678 2.00000 103 -8.1682 2.00000 104 -8.0430 2.00000 105 -7.9531 2.00000 106 -7.8953 2.00000 107 -7.8890 2.00000 108 -7.8627 2.00000 109 -7.8131 2.00000 110 -7.7908 2.00000 111 -7.7844 2.00000 112 -7.6932 2.00000 113 -7.6837 2.00000 114 -7.6480 2.00000 115 -7.6426 2.00000 116 -7.6174 2.00000 117 -7.5738 2.00000 118 -7.5466 2.00000 119 -7.5020 2.00000 120 -7.4960 2.00000 121 -7.4291 2.00000 122 -7.3459 2.00000 123 -7.3459 2.00000 124 -7.2367 2.00000 125 -7.1540 2.00000 126 -7.1539 2.00000 127 -7.1228 2.00000 128 -7.0434 2.00000 129 -6.9431 2.00000 130 -6.9005 2.00000 131 -6.8081 2.00000 132 -6.8012 2.00000 133 -6.7648 2.00000 134 -6.7476 2.00000 135 -6.6992 2.00000 136 -6.6639 2.00000 137 -6.5497 2.00000 138 -6.5438 2.00000 139 -6.5408 2.00000 140 -6.4213 2.00000 141 -6.3997 2.00000 142 -6.3967 2.00000 143 -6.2719 2.00000 144 -6.2643 2.00000 145 -6.1114 2.00000 146 -6.1077 2.00000 147 -5.9232 2.00000 148 -5.8830 2.00000 149 -5.5310 2.00000 150 -5.4960 2.00000 151 -5.3567 2.00000 152 -5.3385 2.00000 153 -5.1309 2.00000 154 -5.0768 2.00000 155 -5.0640 2.00000 156 -5.0138 2.00000 157 -5.0021 2.00000 158 -4.8450 2.00000 159 -4.7507 2.00000 160 -4.7362 2.00000 161 -4.7267 2.00000 162 -4.6213 2.00000 163 -4.6173 2.00000 164 -4.5705 2.00000 165 -4.5179 2.00000 166 -4.4864 2.00000 167 -4.3349 2.00000 168 -4.3212 2.00000 169 -3.9645 2.00000 170 -3.8798 2.00000 171 -3.8510 2.00000 172 -3.8143 2.00000 173 -3.7818 2.00000 174 -3.7570 2.00000 175 -3.6792 2.00000 176 -3.6484 2.00000 177 -3.6383 2.00000 178 -3.6028 2.00000 179 -3.5658 2.00000 180 -3.5153 2.00000 181 -3.4286 2.00000 182 -3.4208 2.00000 183 -3.4161 2.00000 184 -3.3997 2.00000 185 -3.3635 2.00000 186 -3.3447 2.00000 187 -3.3184 2.00000 188 -3.2890 2.00000 189 -3.2865 2.00000 190 -3.2615 2.00000 191 -3.2029 2.00000 192 -3.1608 2.00000 193 -3.1429 2.00000 194 -3.1182 2.00000 195 -3.0851 2.00000 196 -3.0102 2.00000 197 -3.0041 2.00000 198 -2.9895 2.00000 199 -2.9680 2.00000 200 -2.9156 2.00000 201 -2.8999 2.00000 202 -2.8277 2.00000 203 -2.7695 2.00000 204 -2.7604 2.00000 205 -2.7516 2.00000 206 -2.7183 2.00000 207 -2.7033 2.00000 208 -2.6868 2.00000 209 -2.5737 2.00000 210 -2.5568 2.00000 211 -2.4709 2.00000 212 -2.4386 2.00000 213 -2.4367 2.00000 214 -2.4242 2.00000 215 -2.3620 2.00000 216 -2.3531 2.00000 217 -2.3479 2.00000 218 -2.2784 2.00000 219 -2.2636 2.00000 220 -2.1877 2.00000 221 -2.1156 2.00000 222 -2.1052 2.00000 223 -2.0997 2.00000 224 -1.9719 2.00000 225 -1.9710 2.00000 226 -1.9571 2.00000 227 -1.9389 2.00000 228 -1.9247 2.00000 229 -1.7153 2.00000 230 -1.7147 2.00000 231 -1.7117 2.00000 232 -1.6939 2.00000 233 -1.6605 2.00000 234 -1.6550 2.00000 235 -1.5961 2.00000 236 -1.5595 2.00000 237 -1.4619 2.00000 238 -1.4562 2.00000 239 -1.4531 2.00000 240 -1.3790 2.00000 241 -1.3458 2.00000 242 -1.3414 2.00000 243 -1.3301 2.00000 244 -1.3288 2.00000 245 -1.2985 2.00000 246 -1.2529 2.00000 247 -1.2491 2.00000 248 -1.2287 2.00000 249 -1.2249 2.00000 250 -1.2019 2.00000 251 -1.1650 2.00000 252 -1.1380 2.00000 253 -1.1315 2.00000 254 -1.1066 2.00000 255 -1.1034 2.00000 256 -1.0897 2.00000 257 -1.0728 2.00000 258 -1.0628 2.00000 259 -1.0451 2.00000 260 -1.0382 2.00000 261 -1.0171 2.00000 262 -1.0168 2.00000 263 -1.0099 2.00000 264 -1.0055 2.00000 265 -0.9982 2.00000 266 -0.9821 2.00000 267 -0.9306 2.00000 268 -0.9266 2.00000 269 -0.8995 2.00000 270 -0.8780 2.00000 271 -0.8399 2.00000 272 -0.8367 2.00000 273 -0.8363 2.00000 274 -0.8067 2.00000 275 -0.7321 2.00000 276 -0.7285 2.00000 277 -0.7267 2.00000 278 -0.7202 2.00000 279 -0.5304 2.00000 280 -0.5202 2.00000 281 4.4209 0.00000 282 5.5485 0.00000 283 5.7341 0.00000 284 6.0390 0.00000 285 6.1545 0.00000 286 6.3202 0.00000 287 6.3764 0.00000 288 6.4371 0.00000 289 6.5878 0.00000 290 6.6776 0.00000 291 6.7899 0.00000 292 6.8780 0.00000 293 6.9499 0.00000 294 6.9676 0.00000 295 7.1146 0.00000 296 7.1297 0.00000 297 7.1615 0.00000 298 7.2168 0.00000 299 7.3641 0.00000 300 7.4412 0.00000 301 7.4418 0.00000 302 7.4553 0.00000 303 7.5369 0.00000 304 7.5433 0.00000 305 7.5570 0.00000 306 7.5882 0.00000 307 7.5902 0.00000 308 7.6883 0.00000 309 7.7269 0.00000 310 7.7524 0.00000 311 7.7895 0.00000 312 7.7923 0.00000 313 7.8125 0.00000 314 7.9032 0.00000 315 7.9039 0.00000 316 7.9119 0.00000 317 7.9542 0.00000 318 7.9616 0.00000 319 7.9898 0.00000 320 8.0320 0.00000 321 8.0360 0.00000 322 8.0761 0.00000 323 8.1088 0.00000 324 8.1771 0.00000 325 8.2206 0.00000 326 8.2251 0.00000 327 8.2300 0.00000 328 8.2540 0.00000 329 8.3323 0.00000 330 8.3671 0.00000 331 8.4102 0.00000 332 8.4536 0.00000 333 8.4581 0.00000 334 8.4677 0.00000 335 8.4863 0.00000 336 8.5391 0.00000 337 8.5542 0.00000 338 8.5720 0.00000 339 8.6706 0.00000 340 8.6884 0.00000 341 8.6936 0.00000 342 8.7220 0.00000 343 8.7324 0.00000 344 8.7583 0.00000 345 8.7773 0.00000 346 8.8217 0.00000 347 8.8582 0.00000 348 8.8946 0.00000 349 8.9118 0.00000 350 8.9984 0.00000 351 9.0007 0.00000 352 9.0040 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2569 2.00000 2 -28.2569 2.00000 3 -27.8966 2.00000 4 -27.8966 2.00000 5 -27.8164 2.00000 6 -27.8164 2.00000 7 -27.8102 2.00000 8 -27.8102 2.00000 9 -23.5729 2.00000 10 -23.5658 2.00000 11 -23.5094 2.00000 12 -23.5050 2.00000 13 -23.2832 2.00000 14 -23.2768 2.00000 15 -23.2228 2.00000 16 -23.2192 2.00000 17 -20.1204 2.00000 18 -20.0963 2.00000 19 -20.0586 2.00000 20 -20.0381 2.00000 21 -19.9594 2.00000 22 -19.9380 2.00000 23 -19.9301 2.00000 24 -19.9276 2.00000 25 -19.8773 2.00000 26 -19.8577 2.00000 27 -19.8323 2.00000 28 -19.8313 2.00000 29 -19.7485 2.00000 30 -19.7481 2.00000 31 -19.7123 2.00000 32 -19.7003 2.00000 33 -19.6921 2.00000 34 -19.6890 2.00000 35 -19.6844 2.00000 36 -19.6652 2.00000 37 -19.4397 2.00000 38 -19.4127 2.00000 39 -19.3938 2.00000 40 -19.3891 2.00000 41 -19.3449 2.00000 42 -19.3359 2.00000 43 -19.3185 2.00000 44 -19.3172 2.00000 45 -19.2985 2.00000 46 -19.2950 2.00000 47 -19.2544 2.00000 48 -19.2338 2.00000 49 -19.2088 2.00000 50 -19.1796 2.00000 51 -19.1234 2.00000 52 -19.1043 2.00000 53 -19.0984 2.00000 54 -19.0905 2.00000 55 -19.0368 2.00000 56 -19.0358 2.00000 57 -19.0343 2.00000 58 -19.0214 2.00000 59 -18.9959 2.00000 60 -18.9722 2.00000 61 -18.9383 2.00000 62 -18.9113 2.00000 63 -13.5512 2.00000 64 -13.5512 2.00000 65 -13.0052 2.00000 66 -13.0047 2.00000 67 -12.9383 2.00000 68 -12.9380 2.00000 69 -12.8730 2.00000 70 -12.8726 2.00000 71 -11.7573 2.00000 72 -11.7567 2.00000 73 -11.7550 2.00000 74 -11.7546 2.00000 75 -11.7315 2.00000 76 -11.7314 2.00000 77 -11.4291 2.00000 78 -11.4289 2.00000 79 -11.4032 2.00000 80 -11.4031 2.00000 81 -11.3931 2.00000 82 -11.3929 2.00000 83 -11.3841 2.00000 84 -11.3836 2.00000 85 -11.3563 2.00000 86 -11.3563 2.00000 87 -11.3276 2.00000 88 -11.3276 2.00000 89 -11.3021 2.00000 90 -11.3017 2.00000 91 -11.2997 2.00000 92 -11.2994 2.00000 93 -11.2873 2.00000 94 -11.2873 2.00000 95 -9.6121 2.00000 96 -9.4851 2.00000 97 -9.4029 2.00000 98 -9.2868 2.00000 99 -9.2013 2.00000 100 -9.0780 2.00000 101 -8.9883 2.00000 102 -8.8725 2.00000 103 -8.1595 2.00000 104 -8.0446 2.00000 105 -7.9866 2.00000 106 -7.8892 2.00000 107 -7.8714 2.00000 108 -7.8579 2.00000 109 -7.8089 2.00000 110 -7.8079 2.00000 111 -7.7446 2.00000 112 -7.7440 2.00000 113 -7.6521 2.00000 114 -7.6482 2.00000 115 -7.6240 2.00000 116 -7.6150 2.00000 117 -7.5741 2.00000 118 -7.5703 2.00000 119 -7.4998 2.00000 120 -7.4920 2.00000 121 -7.4187 2.00000 122 -7.3628 2.00000 123 -7.3076 2.00000 124 -7.2499 2.00000 125 -7.1784 2.00000 126 -7.1491 2.00000 127 -7.1267 2.00000 128 -7.1193 2.00000 129 -6.8878 2.00000 130 -6.8718 2.00000 131 -6.8352 2.00000 132 -6.8014 2.00000 133 -6.7581 2.00000 134 -6.7103 2.00000 135 -6.7003 2.00000 136 -6.6611 2.00000 137 -6.5932 2.00000 138 -6.5542 2.00000 139 -6.5226 2.00000 140 -6.4162 2.00000 141 -6.4061 2.00000 142 -6.3969 2.00000 143 -6.2680 2.00000 144 -6.2661 2.00000 145 -6.1178 2.00000 146 -6.0993 2.00000 147 -5.9153 2.00000 148 -5.8913 2.00000 149 -5.5201 2.00000 150 -5.5031 2.00000 151 -5.3767 2.00000 152 -5.3352 2.00000 153 -5.1082 2.00000 154 -5.0925 2.00000 155 -5.0681 2.00000 156 -5.0124 2.00000 157 -4.9349 2.00000 158 -4.9032 2.00000 159 -4.7570 2.00000 160 -4.7492 2.00000 161 -4.6628 2.00000 162 -4.6429 2.00000 163 -4.6047 2.00000 164 -4.5879 2.00000 165 -4.5160 2.00000 166 -4.5067 2.00000 167 -4.3424 2.00000 168 -4.3178 2.00000 169 -3.9742 2.00000 170 -3.8936 2.00000 171 -3.8308 2.00000 172 -3.8119 2.00000 173 -3.7789 2.00000 174 -3.7510 2.00000 175 -3.6969 2.00000 176 -3.6853 2.00000 177 -3.6029 2.00000 178 -3.5979 2.00000 179 -3.5701 2.00000 180 -3.5372 2.00000 181 -3.4261 2.00000 182 -3.4213 2.00000 183 -3.4000 2.00000 184 -3.3869 2.00000 185 -3.3440 2.00000 186 -3.3426 2.00000 187 -3.3237 2.00000 188 -3.3141 2.00000 189 -3.2747 2.00000 190 -3.2597 2.00000 191 -3.2125 2.00000 192 -3.1408 2.00000 193 -3.1349 2.00000 194 -3.1064 2.00000 195 -3.0827 2.00000 196 -3.0475 2.00000 197 -3.0421 2.00000 198 -2.9993 2.00000 199 -2.9482 2.00000 200 -2.8928 2.00000 201 -2.8642 2.00000 202 -2.8524 2.00000 203 -2.7583 2.00000 204 -2.7569 2.00000 205 -2.7363 2.00000 206 -2.7235 2.00000 207 -2.7069 2.00000 208 -2.6916 2.00000 209 -2.5826 2.00000 210 -2.5507 2.00000 211 -2.4618 2.00000 212 -2.4591 2.00000 213 -2.4096 2.00000 214 -2.4064 2.00000 215 -2.3665 2.00000 216 -2.3575 2.00000 217 -2.3515 2.00000 218 -2.3202 2.00000 219 -2.2667 2.00000 220 -2.1635 2.00000 221 -2.1230 2.00000 222 -2.1022 2.00000 223 -2.0916 2.00000 224 -1.9806 2.00000 225 -1.9756 2.00000 226 -1.9509 2.00000 227 -1.9461 2.00000 228 -1.9311 2.00000 229 -1.7153 2.00000 230 -1.7121 2.00000 231 -1.6978 2.00000 232 -1.6847 2.00000 233 -1.6766 2.00000 234 -1.6301 2.00000 235 -1.5829 2.00000 236 -1.5800 2.00000 237 -1.4763 2.00000 238 -1.4751 2.00000 239 -1.4347 2.00000 240 -1.3698 2.00000 241 -1.3693 2.00000 242 -1.3446 2.00000 243 -1.3147 2.00000 244 -1.3131 2.00000 245 -1.2932 2.00000 246 -1.2639 2.00000 247 -1.2585 2.00000 248 -1.2427 2.00000 249 -1.2178 2.00000 250 -1.1858 2.00000 251 -1.1752 2.00000 252 -1.1383 2.00000 253 -1.1360 2.00000 254 -1.1340 2.00000 255 -1.1011 2.00000 256 -1.0953 2.00000 257 -1.0841 2.00000 258 -1.0483 2.00000 259 -1.0386 2.00000 260 -1.0278 2.00000 261 -1.0222 2.00000 262 -1.0078 2.00000 263 -0.9985 2.00000 264 -0.9967 2.00000 265 -0.9730 2.00000 266 -0.9582 2.00000 267 -0.9482 2.00000 268 -0.9328 2.00000 269 -0.9123 2.00000 270 -0.8925 2.00000 271 -0.8699 2.00000 272 -0.8384 2.00000 273 -0.8364 2.00000 274 -0.8023 2.00000 275 -0.7481 2.00000 276 -0.7339 2.00000 277 -0.7216 2.00000 278 -0.6800 2.00000 279 -0.5393 2.00000 280 -0.5283 2.00000 281 4.7700 0.00000 282 4.9310 0.00000 283 5.8465 0.00000 284 5.9142 0.00000 285 6.1850 0.00000 286 6.3686 0.00000 287 6.3950 0.00000 288 6.4983 0.00000 289 6.6444 0.00000 290 6.7616 0.00000 291 6.8814 0.00000 292 6.9695 0.00000 293 7.0146 0.00000 294 7.0362 0.00000 295 7.0519 0.00000 296 7.1843 0.00000 297 7.1903 0.00000 298 7.2968 0.00000 299 7.3105 0.00000 300 7.3206 0.00000 301 7.3904 0.00000 302 7.4024 0.00000 303 7.5007 0.00000 304 7.5526 0.00000 305 7.5728 0.00000 306 7.6095 0.00000 307 7.6487 0.00000 308 7.6540 0.00000 309 7.6738 0.00000 310 7.7294 0.00000 311 7.7523 0.00000 312 7.7745 0.00000 313 7.7958 0.00000 314 7.8170 0.00000 315 7.8523 0.00000 316 7.9033 0.00000 317 7.9226 0.00000 318 7.9706 0.00000 319 8.0004 0.00000 320 8.0270 0.00000 321 8.0522 0.00000 322 8.1103 0.00000 323 8.1134 0.00000 324 8.1652 0.00000 325 8.2266 0.00000 326 8.2282 0.00000 327 8.2525 0.00000 328 8.2729 0.00000 329 8.3283 0.00000 330 8.3357 0.00000 331 8.3480 0.00000 332 8.3961 0.00000 333 8.4364 0.00000 334 8.4809 0.00000 335 8.5201 0.00000 336 8.5628 0.00000 337 8.5659 0.00000 338 8.6112 0.00000 339 8.6342 0.00000 340 8.6932 0.00000 341 8.7130 0.00000 342 8.7147 0.00000 343 8.7287 0.00000 344 8.7609 0.00000 345 8.7834 0.00000 346 8.8179 0.00000 347 8.8867 0.00000 348 8.9142 0.00000 349 8.9272 0.00000 350 8.9583 0.00000 351 8.9793 0.00000 352 9.0199 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2569 2.00000 2 -28.2569 2.00000 3 -27.8966 2.00000 4 -27.8965 2.00000 5 -27.8164 2.00000 6 -27.8164 2.00000 7 -27.8102 2.00000 8 -27.8102 2.00000 9 -23.5722 2.00000 10 -23.5665 2.00000 11 -23.5102 2.00000 12 -23.5042 2.00000 13 -23.2836 2.00000 14 -23.2763 2.00000 15 -23.2224 2.00000 16 -23.2196 2.00000 17 -20.1206 2.00000 18 -20.0966 2.00000 19 -20.0582 2.00000 20 -20.0374 2.00000 21 -19.9572 2.00000 22 -19.9389 2.00000 23 -19.9306 2.00000 24 -19.9292 2.00000 25 -19.8781 2.00000 26 -19.8567 2.00000 27 -19.8344 2.00000 28 -19.8300 2.00000 29 -19.7495 2.00000 30 -19.7467 2.00000 31 -19.7148 2.00000 32 -19.6931 2.00000 33 -19.6924 2.00000 34 -19.6915 2.00000 35 -19.6869 2.00000 36 -19.6643 2.00000 37 -19.4380 2.00000 38 -19.4129 2.00000 39 -19.3956 2.00000 40 -19.3893 2.00000 41 -19.3494 2.00000 42 -19.3323 2.00000 43 -19.3199 2.00000 44 -19.3152 2.00000 45 -19.2988 2.00000 46 -19.2934 2.00000 47 -19.2606 2.00000 48 -19.2264 2.00000 49 -19.2046 2.00000 50 -19.1855 2.00000 51 -19.1244 2.00000 52 -19.1044 2.00000 53 -19.0979 2.00000 54 -19.0902 2.00000 55 -19.0368 2.00000 56 -19.0364 2.00000 57 -19.0344 2.00000 58 -19.0205 2.00000 59 -18.9961 2.00000 60 -18.9720 2.00000 61 -18.9382 2.00000 62 -18.9116 2.00000 63 -13.5518 2.00000 64 -13.5506 2.00000 65 -13.0072 2.00000 66 -13.0027 2.00000 67 -12.9389 2.00000 68 -12.9372 2.00000 69 -12.8747 2.00000 70 -12.8710 2.00000 71 -11.7572 2.00000 72 -11.7567 2.00000 73 -11.7552 2.00000 74 -11.7545 2.00000 75 -11.7316 2.00000 76 -11.7313 2.00000 77 -11.4310 2.00000 78 -11.4262 2.00000 79 -11.4030 2.00000 80 -11.4014 2.00000 81 -11.3967 2.00000 82 -11.3947 2.00000 83 -11.3827 2.00000 84 -11.3819 2.00000 85 -11.3572 2.00000 86 -11.3564 2.00000 87 -11.3300 2.00000 88 -11.3254 2.00000 89 -11.3037 2.00000 90 -11.3008 2.00000 91 -11.3000 2.00000 92 -11.2978 2.00000 93 -11.2886 2.00000 94 -11.2863 2.00000 95 -9.6230 2.00000 96 -9.4503 2.00000 97 -9.4089 2.00000 98 -9.2673 2.00000 99 -9.2377 2.00000 100 -9.0614 2.00000 101 -9.0493 2.00000 102 -8.8236 2.00000 103 -8.1610 2.00000 104 -8.0504 2.00000 105 -7.9686 2.00000 106 -7.9085 2.00000 107 -7.8824 2.00000 108 -7.8561 2.00000 109 -7.8115 2.00000 110 -7.8086 2.00000 111 -7.7791 2.00000 112 -7.6644 2.00000 113 -7.6608 2.00000 114 -7.6551 2.00000 115 -7.6355 2.00000 116 -7.6181 2.00000 117 -7.5666 2.00000 118 -7.5570 2.00000 119 -7.5035 2.00000 120 -7.4757 2.00000 121 -7.4147 2.00000 122 -7.3882 2.00000 123 -7.3523 2.00000 124 -7.2550 2.00000 125 -7.1465 2.00000 126 -7.1446 2.00000 127 -7.1286 2.00000 128 -7.0587 2.00000 129 -6.9800 2.00000 130 -6.9092 2.00000 131 -6.7724 2.00000 132 -6.7701 2.00000 133 -6.7663 2.00000 134 -6.7159 2.00000 135 -6.6812 2.00000 136 -6.6759 2.00000 137 -6.6029 2.00000 138 -6.5618 2.00000 139 -6.5267 2.00000 140 -6.4095 2.00000 141 -6.4063 2.00000 142 -6.3896 2.00000 143 -6.2765 2.00000 144 -6.2603 2.00000 145 -6.1272 2.00000 146 -6.0878 2.00000 147 -5.9075 2.00000 148 -5.8999 2.00000 149 -5.5521 2.00000 150 -5.4519 2.00000 151 -5.3981 2.00000 152 -5.3320 2.00000 153 -5.1282 2.00000 154 -5.0994 2.00000 155 -5.0276 2.00000 156 -5.0168 2.00000 157 -4.9618 2.00000 158 -4.8565 2.00000 159 -4.7983 2.00000 160 -4.7424 2.00000 161 -4.6736 2.00000 162 -4.6345 2.00000 163 -4.6198 2.00000 164 -4.5472 2.00000 165 -4.5292 2.00000 166 -4.5154 2.00000 167 -4.3464 2.00000 168 -4.3156 2.00000 169 -3.9894 2.00000 170 -3.8722 2.00000 171 -3.8517 2.00000 172 -3.8102 2.00000 173 -3.7746 2.00000 174 -3.7679 2.00000 175 -3.6769 2.00000 176 -3.6505 2.00000 177 -3.6351 2.00000 178 -3.5845 2.00000 179 -3.5593 2.00000 180 -3.5533 2.00000 181 -3.4562 2.00000 182 -3.4200 2.00000 183 -3.3995 2.00000 184 -3.3865 2.00000 185 -3.3566 2.00000 186 -3.3342 2.00000 187 -3.3180 2.00000 188 -3.3015 2.00000 189 -3.2678 2.00000 190 -3.2530 2.00000 191 -3.2123 2.00000 192 -3.1738 2.00000 193 -3.1438 2.00000 194 -3.1009 2.00000 195 -3.0681 2.00000 196 -3.0370 2.00000 197 -3.0249 2.00000 198 -2.9733 2.00000 199 -2.9638 2.00000 200 -2.8892 2.00000 201 -2.8765 2.00000 202 -2.8239 2.00000 203 -2.7661 2.00000 204 -2.7577 2.00000 205 -2.7557 2.00000 206 -2.7224 2.00000 207 -2.7158 2.00000 208 -2.6772 2.00000 209 -2.5940 2.00000 210 -2.5445 2.00000 211 -2.4873 2.00000 212 -2.4479 2.00000 213 -2.3994 2.00000 214 -2.3966 2.00000 215 -2.3834 2.00000 216 -2.3590 2.00000 217 -2.3548 2.00000 218 -2.2650 2.00000 219 -2.2553 2.00000 220 -2.2033 2.00000 221 -2.1114 2.00000 222 -2.1045 2.00000 223 -2.0978 2.00000 224 -1.9870 2.00000 225 -1.9840 2.00000 226 -1.9694 2.00000 227 -1.9436 2.00000 228 -1.9249 2.00000 229 -1.7136 2.00000 230 -1.7043 2.00000 231 -1.6993 2.00000 232 -1.6875 2.00000 233 -1.6787 2.00000 234 -1.6296 2.00000 235 -1.5810 2.00000 236 -1.5766 2.00000 237 -1.4683 2.00000 238 -1.4660 2.00000 239 -1.4549 2.00000 240 -1.3953 2.00000 241 -1.3745 2.00000 242 -1.3265 2.00000 243 -1.3257 2.00000 244 -1.3227 2.00000 245 -1.2906 2.00000 246 -1.2783 2.00000 247 -1.2341 2.00000 248 -1.2243 2.00000 249 -1.2190 2.00000 250 -1.1907 2.00000 251 -1.1707 2.00000 252 -1.1456 2.00000 253 -1.1443 2.00000 254 -1.1234 2.00000 255 -1.0941 2.00000 256 -1.0746 2.00000 257 -1.0726 2.00000 258 -1.0673 2.00000 259 -1.0436 2.00000 260 -1.0411 2.00000 261 -1.0397 2.00000 262 -1.0302 2.00000 263 -0.9823 2.00000 264 -0.9797 2.00000 265 -0.9725 2.00000 266 -0.9564 2.00000 267 -0.9551 2.00000 268 -0.9165 2.00000 269 -0.8977 2.00000 270 -0.8841 2.00000 271 -0.8800 2.00000 272 -0.8613 2.00000 273 -0.8349 2.00000 274 -0.8032 2.00000 275 -0.7436 2.00000 276 -0.7405 2.00000 277 -0.7201 2.00000 278 -0.6875 2.00000 279 -0.5363 2.00000 280 -0.5213 2.00000 281 4.9581 0.00000 282 5.1278 0.00000 283 5.2053 0.00000 284 5.7279 0.00000 285 6.3073 0.00000 286 6.3786 0.00000 287 6.5901 0.00000 288 6.6641 0.00000 289 6.7449 0.00000 290 6.8390 0.00000 291 6.8549 0.00000 292 6.8954 0.00000 293 7.0104 0.00000 294 7.1206 0.00000 295 7.1292 0.00000 296 7.1366 0.00000 297 7.1666 0.00000 298 7.2427 0.00000 299 7.2562 0.00000 300 7.3067 0.00000 301 7.3566 0.00000 302 7.4955 0.00000 303 7.5219 0.00000 304 7.5436 0.00000 305 7.6002 0.00000 306 7.6340 0.00000 307 7.6348 0.00000 308 7.6746 0.00000 309 7.6833 0.00000 310 7.6934 0.00000 311 7.7705 0.00000 312 7.7748 0.00000 313 7.7830 0.00000 314 7.8324 0.00000 315 7.8336 0.00000 316 7.8791 0.00000 317 7.9131 0.00000 318 7.9134 0.00000 319 7.9182 0.00000 320 8.0213 0.00000 321 8.0272 0.00000 322 8.0588 0.00000 323 8.1665 0.00000 324 8.2067 0.00000 325 8.2106 0.00000 326 8.2289 0.00000 327 8.2488 0.00000 328 8.2624 0.00000 329 8.3615 0.00000 330 8.3826 0.00000 331 8.3991 0.00000 332 8.4463 0.00000 333 8.4716 0.00000 334 8.5022 0.00000 335 8.5070 0.00000 336 8.5097 0.00000 337 8.5548 0.00000 338 8.5589 0.00000 339 8.6131 0.00000 340 8.6232 0.00000 341 8.6636 0.00000 342 8.6680 0.00000 343 8.6968 0.00000 344 8.8023 0.00000 345 8.8032 0.00000 346 8.8059 0.00000 347 8.8251 0.00000 348 8.8396 0.00000 349 8.8753 0.00000 350 8.9562 0.00000 351 8.9768 0.00000 352 8.9846 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2569 2.00000 2 -28.2569 2.00000 3 -27.8966 2.00000 4 -27.8965 2.00000 5 -27.8164 2.00000 6 -27.8163 2.00000 7 -27.8102 2.00000 8 -27.8102 2.00000 9 -23.5734 2.00000 10 -23.5648 2.00000 11 -23.5085 2.00000 12 -23.5057 2.00000 13 -23.2831 2.00000 14 -23.2775 2.00000 15 -23.2234 2.00000 16 -23.2189 2.00000 17 -20.1257 2.00000 18 -20.0931 2.00000 19 -20.0725 2.00000 20 -20.0232 2.00000 21 -19.9579 2.00000 22 -19.9443 2.00000 23 -19.9252 2.00000 24 -19.9250 2.00000 25 -19.8709 2.00000 26 -19.8636 2.00000 27 -19.8316 2.00000 28 -19.8290 2.00000 29 -19.7494 2.00000 30 -19.7466 2.00000 31 -19.7129 2.00000 32 -19.7100 2.00000 33 -19.6963 2.00000 34 -19.6883 2.00000 35 -19.6862 2.00000 36 -19.6541 2.00000 37 -19.4356 2.00000 38 -19.4147 2.00000 39 -19.3909 2.00000 40 -19.3886 2.00000 41 -19.3411 2.00000 42 -19.3400 2.00000 43 -19.3197 2.00000 44 -19.3165 2.00000 45 -19.2972 2.00000 46 -19.2921 2.00000 47 -19.2484 2.00000 48 -19.2351 2.00000 49 -19.2191 2.00000 50 -19.1774 2.00000 51 -19.1226 2.00000 52 -19.1073 2.00000 53 -19.1000 2.00000 54 -19.0903 2.00000 55 -19.0378 2.00000 56 -19.0375 2.00000 57 -19.0356 2.00000 58 -19.0219 2.00000 59 -18.9953 2.00000 60 -18.9718 2.00000 61 -18.9384 2.00000 62 -18.9114 2.00000 63 -13.5539 2.00000 64 -13.5534 2.00000 65 -13.0091 2.00000 66 -13.0040 2.00000 67 -12.9314 2.00000 68 -12.9304 2.00000 69 -12.8749 2.00000 70 -12.8704 2.00000 71 -11.7580 2.00000 72 -11.7564 2.00000 73 -11.7558 2.00000 74 -11.7552 2.00000 75 -11.7338 2.00000 76 -11.7332 2.00000 77 -11.4316 2.00000 78 -11.4264 2.00000 79 -11.4027 2.00000 80 -11.4023 2.00000 81 -11.3967 2.00000 82 -11.3952 2.00000 83 -11.3831 2.00000 84 -11.3828 2.00000 85 -11.3575 2.00000 86 -11.3556 2.00000 87 -11.3300 2.00000 88 -11.3256 2.00000 89 -11.3026 2.00000 90 -11.3011 2.00000 91 -11.3006 2.00000 92 -11.2983 2.00000 93 -11.2889 2.00000 94 -11.2862 2.00000 95 -9.5809 2.00000 96 -9.3973 2.00000 97 -9.3735 2.00000 98 -9.2975 2.00000 99 -9.2051 2.00000 100 -9.0987 2.00000 101 -9.0823 2.00000 102 -8.9233 2.00000 103 -8.1217 2.00000 104 -8.1062 2.00000 105 -8.0285 2.00000 106 -7.8932 2.00000 107 -7.8819 2.00000 108 -7.8648 2.00000 109 -7.8133 2.00000 110 -7.7792 2.00000 111 -7.7646 2.00000 112 -7.6975 2.00000 113 -7.6879 2.00000 114 -7.6557 2.00000 115 -7.6312 2.00000 116 -7.5939 2.00000 117 -7.5857 2.00000 118 -7.5380 2.00000 119 -7.4845 2.00000 120 -7.4835 2.00000 121 -7.4510 2.00000 122 -7.3407 2.00000 123 -7.3316 2.00000 124 -7.2508 2.00000 125 -7.2275 2.00000 126 -7.1357 2.00000 127 -7.0533 2.00000 128 -7.0345 2.00000 129 -6.8923 2.00000 130 -6.8904 2.00000 131 -6.8410 2.00000 132 -6.8027 2.00000 133 -6.7308 2.00000 134 -6.7265 2.00000 135 -6.7014 2.00000 136 -6.6709 2.00000 137 -6.5575 2.00000 138 -6.5257 2.00000 139 -6.4935 2.00000 140 -6.4590 2.00000 141 -6.4415 2.00000 142 -6.3296 2.00000 143 -6.3283 2.00000 144 -6.2982 2.00000 145 -6.1134 2.00000 146 -6.1021 2.00000 147 -5.9186 2.00000 148 -5.8803 2.00000 149 -5.5374 2.00000 150 -5.4713 2.00000 151 -5.3393 2.00000 152 -5.3189 2.00000 153 -5.1596 2.00000 154 -5.0856 2.00000 155 -5.0443 2.00000 156 -5.0119 2.00000 157 -4.9932 2.00000 158 -4.8403 2.00000 159 -4.7583 2.00000 160 -4.7248 2.00000 161 -4.7110 2.00000 162 -4.6738 2.00000 163 -4.6391 2.00000 164 -4.5416 2.00000 165 -4.4936 2.00000 166 -4.4587 2.00000 167 -4.4258 2.00000 168 -4.3981 2.00000 169 -3.9489 2.00000 170 -3.9349 2.00000 171 -3.8855 2.00000 172 -3.7838 2.00000 173 -3.7539 2.00000 174 -3.7321 2.00000 175 -3.6487 2.00000 176 -3.6349 2.00000 177 -3.5556 2.00000 178 -3.4945 2.00000 179 -3.4887 2.00000 180 -3.4739 2.00000 181 -3.4719 2.00000 182 -3.4013 2.00000 183 -3.3739 2.00000 184 -3.3714 2.00000 185 -3.3452 2.00000 186 -3.3372 2.00000 187 -3.3011 2.00000 188 -3.2875 2.00000 189 -3.2872 2.00000 190 -3.2440 2.00000 191 -3.2303 2.00000 192 -3.2114 2.00000 193 -3.1805 2.00000 194 -3.1243 2.00000 195 -3.1027 2.00000 196 -3.0688 2.00000 197 -3.0449 2.00000 198 -3.0312 2.00000 199 -2.9726 2.00000 200 -2.9468 2.00000 201 -2.9013 2.00000 202 -2.8247 2.00000 203 -2.8158 2.00000 204 -2.8022 2.00000 205 -2.7869 2.00000 206 -2.7808 2.00000 207 -2.7127 2.00000 208 -2.6976 2.00000 209 -2.5700 2.00000 210 -2.5544 2.00000 211 -2.4728 2.00000 212 -2.4312 2.00000 213 -2.4222 2.00000 214 -2.4022 2.00000 215 -2.3712 2.00000 216 -2.3617 2.00000 217 -2.3240 2.00000 218 -2.1989 2.00000 219 -2.1938 2.00000 220 -2.1706 2.00000 221 -2.1216 2.00000 222 -2.1095 2.00000 223 -2.0600 2.00000 224 -1.9816 2.00000 225 -1.9615 2.00000 226 -1.9591 2.00000 227 -1.9582 2.00000 228 -1.9478 2.00000 229 -1.6997 2.00000 230 -1.6866 2.00000 231 -1.6855 2.00000 232 -1.6824 2.00000 233 -1.6696 2.00000 234 -1.6543 2.00000 235 -1.6027 2.00000 236 -1.5900 2.00000 237 -1.4962 2.00000 238 -1.4572 2.00000 239 -1.4496 2.00000 240 -1.3753 2.00000 241 -1.3565 2.00000 242 -1.3358 2.00000 243 -1.3282 2.00000 244 -1.3100 2.00000 245 -1.2969 2.00000 246 -1.2719 2.00000 247 -1.2367 2.00000 248 -1.2303 2.00000 249 -1.2175 2.00000 250 -1.1756 2.00000 251 -1.1687 2.00000 252 -1.1371 2.00000 253 -1.1337 2.00000 254 -1.1166 2.00000 255 -1.1054 2.00000 256 -1.0904 2.00000 257 -1.0792 2.00000 258 -1.0729 2.00000 259 -1.0709 2.00000 260 -1.0345 2.00000 261 -1.0318 2.00000 262 -1.0245 2.00000 263 -1.0014 2.00000 264 -0.9967 2.00000 265 -0.9900 2.00000 266 -0.9852 2.00000 267 -0.9402 2.00000 268 -0.9297 2.00000 269 -0.9287 2.00000 270 -0.8892 2.00000 271 -0.8788 2.00000 272 -0.8406 2.00000 273 -0.8340 2.00000 274 -0.8288 2.00000 275 -0.7605 2.00000 276 -0.7316 2.00000 277 -0.7230 2.00000 278 -0.7215 2.00000 279 -0.5341 2.00000 280 -0.5129 2.00000 281 4.9804 0.00000 282 5.2058 0.00000 283 5.9478 0.00000 284 5.9784 0.00000 285 6.0705 0.00000 286 6.1887 0.00000 287 6.3185 0.00000 288 6.5307 0.00000 289 6.5312 0.00000 290 6.5945 0.00000 291 6.8004 0.00000 292 6.8132 0.00000 293 6.8506 0.00000 294 6.9319 0.00000 295 7.0610 0.00000 296 7.0948 0.00000 297 7.1355 0.00000 298 7.1833 0.00000 299 7.1896 0.00000 300 7.3387 0.00000 301 7.3739 0.00000 302 7.4244 0.00000 303 7.4755 0.00000 304 7.5374 0.00000 305 7.5841 0.00000 306 7.5977 0.00000 307 7.6418 0.00000 308 7.6539 0.00000 309 7.7380 0.00000 310 7.8084 0.00000 311 7.8111 0.00000 312 7.8332 0.00000 313 7.8352 0.00000 314 7.8514 0.00000 315 7.8766 0.00000 316 7.9206 0.00000 317 7.9907 0.00000 318 8.0357 0.00000 319 8.0441 0.00000 320 8.0767 0.00000 321 8.1280 0.00000 322 8.1531 0.00000 323 8.1713 0.00000 324 8.1813 0.00000 325 8.2723 0.00000 326 8.2790 0.00000 327 8.2886 0.00000 328 8.3454 0.00000 329 8.3513 0.00000 330 8.3622 0.00000 331 8.3684 0.00000 332 8.4856 0.00000 333 8.5201 0.00000 334 8.5231 0.00000 335 8.5471 0.00000 336 8.5848 0.00000 337 8.5858 0.00000 338 8.6412 0.00000 339 8.6480 0.00000 340 8.6712 0.00000 341 8.6788 0.00000 342 8.7214 0.00000 343 8.7267 0.00000 344 8.7463 0.00000 345 8.8361 0.00000 346 8.8543 0.00000 347 8.8553 0.00000 348 8.8832 0.00000 349 8.9125 0.00000 350 8.9194 0.00000 351 8.9893 0.00000 352 8.9990 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2569 2.00000 2 -28.2569 2.00000 3 -27.8966 2.00000 4 -27.8966 2.00000 5 -27.8164 2.00000 6 -27.8163 2.00000 7 -27.8102 2.00000 8 -27.8102 2.00000 9 -23.5727 2.00000 10 -23.5656 2.00000 11 -23.5093 2.00000 12 -23.5049 2.00000 13 -23.2835 2.00000 14 -23.2771 2.00000 15 -23.2230 2.00000 16 -23.2194 2.00000 17 -20.1254 2.00000 18 -20.0930 2.00000 19 -20.0728 2.00000 20 -20.0235 2.00000 21 -19.9555 2.00000 22 -19.9430 2.00000 23 -19.9274 2.00000 24 -19.9269 2.00000 25 -19.8683 2.00000 26 -19.8638 2.00000 27 -19.8315 2.00000 28 -19.8313 2.00000 29 -19.7482 2.00000 30 -19.7481 2.00000 31 -19.7160 2.00000 32 -19.7073 2.00000 33 -19.6920 2.00000 34 -19.6905 2.00000 35 -19.6877 2.00000 36 -19.6536 2.00000 37 -19.4336 2.00000 38 -19.4148 2.00000 39 -19.3933 2.00000 40 -19.3888 2.00000 41 -19.3451 2.00000 42 -19.3360 2.00000 43 -19.3185 2.00000 44 -19.3180 2.00000 45 -19.2970 2.00000 46 -19.2913 2.00000 47 -19.2544 2.00000 48 -19.2308 2.00000 49 -19.2119 2.00000 50 -19.1829 2.00000 51 -19.1231 2.00000 52 -19.1068 2.00000 53 -19.1006 2.00000 54 -19.0897 2.00000 55 -19.0388 2.00000 56 -19.0367 2.00000 57 -19.0360 2.00000 58 -19.0211 2.00000 59 -18.9954 2.00000 60 -18.9717 2.00000 61 -18.9383 2.00000 62 -18.9117 2.00000 63 -13.5537 2.00000 64 -13.5535 2.00000 65 -13.0068 2.00000 66 -13.0064 2.00000 67 -12.9311 2.00000 68 -12.9307 2.00000 69 -12.8726 2.00000 70 -12.8724 2.00000 71 -11.7576 2.00000 72 -11.7570 2.00000 73 -11.7556 2.00000 74 -11.7552 2.00000 75 -11.7335 2.00000 76 -11.7334 2.00000 77 -11.4294 2.00000 78 -11.4294 2.00000 79 -11.4034 2.00000 80 -11.4032 2.00000 81 -11.3935 2.00000 82 -11.3933 2.00000 83 -11.3850 2.00000 84 -11.3845 2.00000 85 -11.3563 2.00000 86 -11.3563 2.00000 87 -11.3278 2.00000 88 -11.3277 2.00000 89 -11.3017 2.00000 90 -11.3014 2.00000 91 -11.3002 2.00000 92 -11.3000 2.00000 93 -11.2874 2.00000 94 -11.2873 2.00000 95 -9.5808 2.00000 96 -9.3969 2.00000 97 -9.3728 2.00000 98 -9.2905 2.00000 99 -9.2068 2.00000 100 -9.1074 2.00000 101 -9.0848 2.00000 102 -8.9183 2.00000 103 -8.1218 2.00000 104 -8.1045 2.00000 105 -8.0306 2.00000 106 -7.8991 2.00000 107 -7.8883 2.00000 108 -7.8398 2.00000 109 -7.8146 2.00000 110 -7.7781 2.00000 111 -7.7612 2.00000 112 -7.7466 2.00000 113 -7.7009 2.00000 114 -7.6212 2.00000 115 -7.6086 2.00000 116 -7.5848 2.00000 117 -7.5774 2.00000 118 -7.5631 2.00000 119 -7.4896 2.00000 120 -7.4727 2.00000 121 -7.4414 2.00000 122 -7.3435 2.00000 123 -7.3424 2.00000 124 -7.2490 2.00000 125 -7.2400 2.00000 126 -7.1275 2.00000 127 -7.0549 2.00000 128 -7.0315 2.00000 129 -6.9096 2.00000 130 -6.8750 2.00000 131 -6.8403 2.00000 132 -6.8123 2.00000 133 -6.7359 2.00000 134 -6.7068 2.00000 135 -6.7058 2.00000 136 -6.6956 2.00000 137 -6.5442 2.00000 138 -6.4989 2.00000 139 -6.4883 2.00000 140 -6.4811 2.00000 141 -6.4376 2.00000 142 -6.3285 2.00000 143 -6.3186 2.00000 144 -6.3158 2.00000 145 -6.1135 2.00000 146 -6.1004 2.00000 147 -5.9091 2.00000 148 -5.8907 2.00000 149 -5.5149 2.00000 150 -5.4807 2.00000 151 -5.3441 2.00000 152 -5.3370 2.00000 153 -5.1235 2.00000 154 -5.1205 2.00000 155 -5.0574 2.00000 156 -5.0136 2.00000 157 -4.9198 2.00000 158 -4.9038 2.00000 159 -4.7316 2.00000 160 -4.7161 2.00000 161 -4.7114 2.00000 162 -4.6878 2.00000 163 -4.6013 2.00000 164 -4.5929 2.00000 165 -4.4933 2.00000 166 -4.4638 2.00000 167 -4.4304 2.00000 168 -4.3937 2.00000 169 -3.9531 2.00000 170 -3.9429 2.00000 171 -3.8744 2.00000 172 -3.7658 2.00000 173 -3.7543 2.00000 174 -3.7411 2.00000 175 -3.6556 2.00000 176 -3.6243 2.00000 177 -3.5429 2.00000 178 -3.5012 2.00000 179 -3.4937 2.00000 180 -3.4852 2.00000 181 -3.4837 2.00000 182 -3.3889 2.00000 183 -3.3788 2.00000 184 -3.3720 2.00000 185 -3.3516 2.00000 186 -3.3201 2.00000 187 -3.3198 2.00000 188 -3.2864 2.00000 189 -3.2649 2.00000 190 -3.2426 2.00000 191 -3.2272 2.00000 192 -3.2032 2.00000 193 -3.1919 2.00000 194 -3.0994 2.00000 195 -3.0973 2.00000 196 -3.0847 2.00000 197 -3.0332 2.00000 198 -3.0200 2.00000 199 -2.9545 2.00000 200 -2.9509 2.00000 201 -2.8963 2.00000 202 -2.8890 2.00000 203 -2.8228 2.00000 204 -2.8055 2.00000 205 -2.7848 2.00000 206 -2.7591 2.00000 207 -2.7181 2.00000 208 -2.7070 2.00000 209 -2.5632 2.00000 210 -2.5343 2.00000 211 -2.4679 2.00000 212 -2.4399 2.00000 213 -2.4134 2.00000 214 -2.4051 2.00000 215 -2.3766 2.00000 216 -2.3510 2.00000 217 -2.3311 2.00000 218 -2.2228 2.00000 219 -2.2051 2.00000 220 -2.1460 2.00000 221 -2.1139 2.00000 222 -2.1130 2.00000 223 -2.0661 2.00000 224 -1.9776 2.00000 225 -1.9765 2.00000 226 -1.9707 2.00000 227 -1.9631 2.00000 228 -1.9396 2.00000 229 -1.7066 2.00000 230 -1.6834 2.00000 231 -1.6764 2.00000 232 -1.6759 2.00000 233 -1.6695 2.00000 234 -1.6488 2.00000 235 -1.6092 2.00000 236 -1.5760 2.00000 237 -1.5055 2.00000 238 -1.4556 2.00000 239 -1.4513 2.00000 240 -1.3766 2.00000 241 -1.3582 2.00000 242 -1.3385 2.00000 243 -1.3243 2.00000 244 -1.3093 2.00000 245 -1.2910 2.00000 246 -1.2719 2.00000 247 -1.2661 2.00000 248 -1.2227 2.00000 249 -1.2010 2.00000 250 -1.1800 2.00000 251 -1.1635 2.00000 252 -1.1564 2.00000 253 -1.1436 2.00000 254 -1.1317 2.00000 255 -1.1240 2.00000 256 -1.0838 2.00000 257 -1.0754 2.00000 258 -1.0497 2.00000 259 -1.0382 2.00000 260 -1.0351 2.00000 261 -1.0072 2.00000 262 -1.0059 2.00000 263 -0.9955 2.00000 264 -0.9948 2.00000 265 -0.9890 2.00000 266 -0.9721 2.00000 267 -0.9721 2.00000 268 -0.9509 2.00000 269 -0.9139 2.00000 270 -0.8983 2.00000 271 -0.8721 2.00000 272 -0.8688 2.00000 273 -0.8308 2.00000 274 -0.8294 2.00000 275 -0.7894 2.00000 276 -0.7399 2.00000 277 -0.7246 2.00000 278 -0.6754 2.00000 279 -0.5358 2.00000 280 -0.5268 2.00000 281 5.1536 0.00000 282 5.4580 0.00000 283 5.5197 0.00000 284 5.6043 0.00000 285 6.1261 0.00000 286 6.1867 0.00000 287 6.3637 0.00000 288 6.5010 0.00000 289 6.5183 0.00000 290 6.6525 0.00000 291 6.8368 0.00000 292 6.8541 0.00000 293 6.9581 0.00000 294 7.0914 0.00000 295 7.1037 0.00000 296 7.1313 0.00000 297 7.1689 0.00000 298 7.2520 0.00000 299 7.2735 0.00000 300 7.2924 0.00000 301 7.3920 0.00000 302 7.4159 0.00000 303 7.4290 0.00000 304 7.5638 0.00000 305 7.5759 0.00000 306 7.5998 0.00000 307 7.6516 0.00000 308 7.6669 0.00000 309 7.6820 0.00000 310 7.7229 0.00000 311 7.7885 0.00000 312 7.8242 0.00000 313 7.8248 0.00000 314 7.8639 0.00000 315 7.9040 0.00000 316 7.9371 0.00000 317 7.9598 0.00000 318 7.9740 0.00000 319 8.0359 0.00000 320 8.0548 0.00000 321 8.0953 0.00000 322 8.1572 0.00000 323 8.1929 0.00000 324 8.1999 0.00000 325 8.2299 0.00000 326 8.2481 0.00000 327 8.2859 0.00000 328 8.2942 0.00000 329 8.3462 0.00000 330 8.3735 0.00000 331 8.4000 0.00000 332 8.4051 0.00000 333 8.4143 0.00000 334 8.4983 0.00000 335 8.5268 0.00000 336 8.5638 0.00000 337 8.5912 0.00000 338 8.6014 0.00000 339 8.6168 0.00000 340 8.6883 0.00000 341 8.7094 0.00000 342 8.7475 0.00000 343 8.7863 0.00000 344 8.8286 0.00000 345 8.8401 0.00000 346 8.8673 0.00000 347 8.8970 0.00000 348 8.9120 0.00000 349 8.9263 0.00000 350 8.9607 0.00000 351 8.9957 0.00000 352 9.0260 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2569 2.00000 2 -28.2569 2.00000 3 -27.8966 2.00000 4 -27.8965 2.00000 5 -27.8164 2.00000 6 -27.8163 2.00000 7 -27.8102 2.00000 8 -27.8102 2.00000 9 -23.5719 2.00000 10 -23.5663 2.00000 11 -23.5101 2.00000 12 -23.5041 2.00000 13 -23.2839 2.00000 14 -23.2767 2.00000 15 -23.2225 2.00000 16 -23.2198 2.00000 17 -20.1256 2.00000 18 -20.0932 2.00000 19 -20.0725 2.00000 20 -20.0225 2.00000 21 -19.9532 2.00000 22 -19.9440 2.00000 23 -19.9321 2.00000 24 -19.9258 2.00000 25 -19.8652 2.00000 26 -19.8640 2.00000 27 -19.8329 2.00000 28 -19.8316 2.00000 29 -19.7497 2.00000 30 -19.7468 2.00000 31 -19.7180 2.00000 32 -19.7043 2.00000 33 -19.6925 2.00000 34 -19.6900 2.00000 35 -19.6891 2.00000 36 -19.6530 2.00000 37 -19.4317 2.00000 38 -19.4149 2.00000 39 -19.3952 2.00000 40 -19.3890 2.00000 41 -19.3495 2.00000 42 -19.3323 2.00000 43 -19.3201 2.00000 44 -19.3160 2.00000 45 -19.2969 2.00000 46 -19.2907 2.00000 47 -19.2600 2.00000 48 -19.2233 2.00000 49 -19.2091 2.00000 50 -19.1864 2.00000 51 -19.1238 2.00000 52 -19.1069 2.00000 53 -19.1011 2.00000 54 -19.0894 2.00000 55 -19.0397 2.00000 56 -19.0368 2.00000 57 -19.0356 2.00000 58 -19.0203 2.00000 59 -18.9954 2.00000 60 -18.9715 2.00000 61 -18.9383 2.00000 62 -18.9120 2.00000 63 -13.5541 2.00000 64 -13.5531 2.00000 65 -13.0088 2.00000 66 -13.0044 2.00000 67 -12.9318 2.00000 68 -12.9298 2.00000 69 -12.8750 2.00000 70 -12.8702 2.00000 71 -11.7586 2.00000 72 -11.7558 2.00000 73 -11.7557 2.00000 74 -11.7555 2.00000 75 -11.7336 2.00000 76 -11.7333 2.00000 77 -11.4315 2.00000 78 -11.4266 2.00000 79 -11.4030 2.00000 80 -11.4020 2.00000 81 -11.3972 2.00000 82 -11.3947 2.00000 83 -11.3838 2.00000 84 -11.3825 2.00000 85 -11.3571 2.00000 86 -11.3563 2.00000 87 -11.3303 2.00000 88 -11.3252 2.00000 89 -11.3027 2.00000 90 -11.3018 2.00000 91 -11.3002 2.00000 92 -11.2981 2.00000 93 -11.2889 2.00000 94 -11.2860 2.00000 95 -9.5803 2.00000 96 -9.3963 2.00000 97 -9.3718 2.00000 98 -9.2827 2.00000 99 -9.2105 2.00000 100 -9.1109 2.00000 101 -9.0916 2.00000 102 -8.9135 2.00000 103 -8.1230 2.00000 104 -8.1033 2.00000 105 -8.0318 2.00000 106 -7.9096 2.00000 107 -7.8747 2.00000 108 -7.8403 2.00000 109 -7.8137 2.00000 110 -7.7983 2.00000 111 -7.7709 2.00000 112 -7.7049 2.00000 113 -7.6936 2.00000 114 -7.6530 2.00000 115 -7.6200 2.00000 116 -7.5821 2.00000 117 -7.5758 2.00000 118 -7.5255 2.00000 119 -7.4915 2.00000 120 -7.4762 2.00000 121 -7.4406 2.00000 122 -7.3651 2.00000 123 -7.3383 2.00000 124 -7.2680 2.00000 125 -7.2242 2.00000 126 -7.1189 2.00000 127 -7.0551 2.00000 128 -7.0183 2.00000 129 -6.9101 2.00000 130 -6.8988 2.00000 131 -6.8333 2.00000 132 -6.7783 2.00000 133 -6.7710 2.00000 134 -6.7612 2.00000 135 -6.6928 2.00000 136 -6.6654 2.00000 137 -6.5232 2.00000 138 -6.4966 2.00000 139 -6.4885 2.00000 140 -6.4864 2.00000 141 -6.4369 2.00000 142 -6.3414 2.00000 143 -6.3274 2.00000 144 -6.2979 2.00000 145 -6.1267 2.00000 146 -6.0838 2.00000 147 -5.9029 2.00000 148 -5.9025 2.00000 149 -5.5326 2.00000 150 -5.4236 2.00000 151 -5.3793 2.00000 152 -5.3340 2.00000 153 -5.1432 2.00000 154 -5.1077 2.00000 155 -5.0590 2.00000 156 -5.0068 2.00000 157 -4.9807 2.00000 158 -4.8364 2.00000 159 -4.7300 2.00000 160 -4.7102 2.00000 161 -4.7099 2.00000 162 -4.6962 2.00000 163 -4.6405 2.00000 164 -4.5748 2.00000 165 -4.4865 2.00000 166 -4.4713 2.00000 167 -4.4264 2.00000 168 -4.3991 2.00000 169 -3.9536 2.00000 170 -3.9355 2.00000 171 -3.8897 2.00000 172 -3.7749 2.00000 173 -3.7595 2.00000 174 -3.7141 2.00000 175 -3.6417 2.00000 176 -3.6113 2.00000 177 -3.5304 2.00000 178 -3.5240 2.00000 179 -3.5075 2.00000 180 -3.4908 2.00000 181 -3.4618 2.00000 182 -3.4237 2.00000 183 -3.3874 2.00000 184 -3.3569 2.00000 185 -3.3177 2.00000 186 -3.3154 2.00000 187 -3.3119 2.00000 188 -3.2786 2.00000 189 -3.2690 2.00000 190 -3.2436 2.00000 191 -3.2396 2.00000 192 -3.1996 2.00000 193 -3.1925 2.00000 194 -3.1230 2.00000 195 -3.1113 2.00000 196 -3.0982 2.00000 197 -3.0299 2.00000 198 -2.9958 2.00000 199 -2.9676 2.00000 200 -2.9370 2.00000 201 -2.8853 2.00000 202 -2.8817 2.00000 203 -2.8344 2.00000 204 -2.8089 2.00000 205 -2.7867 2.00000 206 -2.7392 2.00000 207 -2.7146 2.00000 208 -2.7010 2.00000 209 -2.5990 2.00000 210 -2.5173 2.00000 211 -2.4598 2.00000 212 -2.4502 2.00000 213 -2.4173 2.00000 214 -2.3852 2.00000 215 -2.3816 2.00000 216 -2.3557 2.00000 217 -2.3325 2.00000 218 -2.2142 2.00000 219 -2.1936 2.00000 220 -2.1588 2.00000 221 -2.1229 2.00000 222 -2.1226 2.00000 223 -2.0683 2.00000 224 -2.0022 2.00000 225 -1.9697 2.00000 226 -1.9608 2.00000 227 -1.9557 2.00000 228 -1.9543 2.00000 229 -1.7033 2.00000 230 -1.6899 2.00000 231 -1.6726 2.00000 232 -1.6705 2.00000 233 -1.6585 2.00000 234 -1.6512 2.00000 235 -1.6009 2.00000 236 -1.5753 2.00000 237 -1.4937 2.00000 238 -1.4610 2.00000 239 -1.4483 2.00000 240 -1.4079 2.00000 241 -1.3559 2.00000 242 -1.3435 2.00000 243 -1.3315 2.00000 244 -1.3304 2.00000 245 -1.3079 2.00000 246 -1.2874 2.00000 247 -1.2319 2.00000 248 -1.2297 2.00000 249 -1.1813 2.00000 250 -1.1740 2.00000 251 -1.1703 2.00000 252 -1.1528 2.00000 253 -1.1244 2.00000 254 -1.0967 2.00000 255 -1.0927 2.00000 256 -1.0818 2.00000 257 -1.0749 2.00000 258 -1.0737 2.00000 259 -1.0664 2.00000 260 -1.0470 2.00000 261 -1.0202 2.00000 262 -1.0129 2.00000 263 -1.0003 2.00000 264 -0.9944 2.00000 265 -0.9879 2.00000 266 -0.9670 2.00000 267 -0.9506 2.00000 268 -0.9272 2.00000 269 -0.9153 2.00000 270 -0.8988 2.00000 271 -0.8865 2.00000 272 -0.8697 2.00000 273 -0.8306 2.00000 274 -0.8277 2.00000 275 -0.8029 2.00000 276 -0.7489 2.00000 277 -0.7186 2.00000 278 -0.6819 2.00000 279 -0.5264 2.00000 280 -0.5258 2.00000 281 5.2423 0.00000 282 5.4701 0.00000 283 5.6808 0.00000 284 5.7158 0.00000 285 5.7943 0.00000 286 5.9342 0.00000 287 6.1059 0.00000 288 6.4391 0.00000 289 6.7408 0.00000 290 6.7624 0.00000 291 6.8990 0.00000 292 7.0056 0.00000 293 7.0189 0.00000 294 7.0808 0.00000 295 7.1063 0.00000 296 7.1565 0.00000 297 7.1873 0.00000 298 7.2175 0.00000 299 7.2583 0.00000 300 7.3466 0.00000 301 7.3987 0.00000 302 7.4807 0.00000 303 7.5293 0.00000 304 7.5348 0.00000 305 7.5554 0.00000 306 7.6241 0.00000 307 7.6613 0.00000 308 7.6714 0.00000 309 7.6857 0.00000 310 7.7713 0.00000 311 7.7833 0.00000 312 7.8003 0.00000 313 7.8005 0.00000 314 7.8731 0.00000 315 7.8938 0.00000 316 7.9227 0.00000 317 7.9584 0.00000 318 7.9804 0.00000 319 8.0093 0.00000 320 8.0371 0.00000 321 8.0612 0.00000 322 8.0966 0.00000 323 8.1248 0.00000 324 8.1853 0.00000 325 8.1863 0.00000 326 8.2156 0.00000 327 8.2346 0.00000 328 8.3023 0.00000 329 8.3534 0.00000 330 8.3874 0.00000 331 8.3932 0.00000 332 8.4334 0.00000 333 8.4756 0.00000 334 8.5175 0.00000 335 8.5257 0.00000 336 8.5636 0.00000 337 8.6025 0.00000 338 8.6086 0.00000 339 8.6239 0.00000 340 8.6267 0.00000 341 8.6863 0.00000 342 8.7055 0.00000 343 8.7138 0.00000 344 8.8119 0.00000 345 8.8151 0.00000 346 8.9102 0.00000 347 8.9270 0.00000 348 8.9508 0.00000 349 8.9849 0.00000 350 8.9949 0.00000 351 9.0159 0.00000 352 9.0255 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.089 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.089 -2.119 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.798 -0.000 -0.000 -16.550 -0.000 -0.000 -0.001 -0.001 -0.000 -16.800 0.000 -0.000 -16.552 0.000 -0.001 -0.001 -0.000 0.000 -16.799 -0.000 0.000 -16.550 -0.000 -0.000 -16.550 -0.000 -0.000 -16.298 -0.000 -0.000 -0.001 -0.001 -0.000 -16.552 0.000 -0.000 -16.300 0.000 -0.001 -0.001 -0.000 0.000 -16.550 -0.000 0.000 -16.299 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.005 0.000 -0.012 -0.020 0.000 0.013 0.021 0.000 0.000 0.001 -0.000 0.000 -0.005 0.206 0.000 0.068 0.004 0.000 -0.060 0.007 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.178 0.000 0.000 -1.179 0.000 0.000 0.030 0.006 0.000 0.000 0.000 -0.012 0.068 0.000 3.044 -0.048 0.000 -1.072 0.047 0.000 0.000 0.029 -0.014 -0.005 -0.020 0.004 0.000 -0.048 3.237 0.000 0.047 -1.242 0.000 0.000 -0.015 -0.010 -0.011 0.000 0.000 -1.179 0.000 0.000 1.192 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.013 -0.060 0.000 -1.072 0.047 0.000 1.111 -0.046 0.000 0.000 -0.023 0.014 0.004 0.021 0.007 0.000 0.047 -1.242 0.000 -0.046 1.258 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.029 -0.015 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.014 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2907849 Edisp (eV): -12.29867 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.84099 1126.84099 1126.84099 Ewald -5129.16419 -8220.79005 -7129.22363 0.00000 -0.00013 385.33443 Hartree 6068.80558 3984.01227 4422.42829 -0.00000 -0.00000 270.71512 E(xc) -2508.50681 -2513.31084 -2509.55084 0.00003 0.00000 1.11141 Local -9192.20611 -4239.35974 -5549.61214 0.00026 0.00003 -639.23114 n-local -683.42078 -693.13235 -683.03953 0.00275 -0.00302 -2.39238 augment 156.73019 170.70744 155.60434 -0.00024 0.00010 -0.39769 Kinetic 10175.18604 10400.11690 10180.35418 0.06524 -0.00073 -15.54265 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99370 -14.99932 -13.64727 0.00000 -0.00000 0.44865 ------------------------------------------------------------------------------------- Total 0.27120 0.08529 0.15438 0.00000 0.00000 0.04574 in kB 0.28355 0.08917 0.16142 0.00000 0.00000 0.04783 external pressure = 0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.37 direct lattice vectors reciprocal lattice vectors 19.917924568 0.000000000 -0.227388606 0.050261650 -0.062256365 0.004871620 9.958962284 8.031307326 -0.113694303 0.000000000 0.124512730 0.000000000 -0.929500580 0.000000000 9.589876337 0.001191770 0.000000000 0.104392144 length of vectors 19.919222492 12.794364131 9.634817045 0.080161219 0.124512730 0.104398946 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.282E-06 0.549E+02 0.125E+03 -.103E-04 -.553E+02 0.453E+00 0.000E+00 0.360E+00 -.173E-02 0.731E-07 -.215E-03 0.125E+03 -.282E-06 -.549E+02 -.125E+03 0.103E-04 0.553E+02 -.453E+00 0.000E+00 -.360E+00 0.173E-02 -.731E-07 0.215E-03 -.141E+03 -.281E-05 0.611E+02 0.140E+03 0.195E-04 -.614E+02 0.589E+00 0.847E-21 0.257E+00 0.255E-02 -.707E-07 0.199E-02 0.141E+03 0.281E-05 -.611E+02 -.140E+03 -.195E-04 0.614E+02 -.589E+00 -.847E-21 -.257E+00 -.255E-02 0.707E-07 -.199E-02 -.351E+02 -.745E+02 -.640E+02 0.345E+02 0.740E+02 0.645E+02 0.550E+00 0.534E+00 -.390E+00 0.830E-04 0.324E-03 -.167E-02 0.351E+02 -.745E+02 0.640E+02 -.345E+02 0.740E+02 -.645E+02 -.550E+00 0.534E+00 0.390E+00 -.830E-04 0.324E-03 0.167E-02 0.351E+02 0.745E+02 0.640E+02 -.345E+02 -.740E+02 -.645E+02 -.550E+00 -.534E+00 0.390E+00 -.830E-04 -.324E-03 0.167E-02 -.351E+02 0.745E+02 -.640E+02 0.345E+02 -.740E+02 0.645E+02 0.550E+00 -.534E+00 -.390E+00 0.830E-04 -.324E-03 -.167E-02 -.771E-12 -.339E-13 -.221E-11 -.577E-12 -.936E-12 -.187E-12 -.646E-26 0.000E+00 0.000E+00 -.437E-12 0.753E-12 0.205E-11 0.108E-13 0.347E-17 0.220E-13 -.128E-12 0.165E-12 -.322E-13 0.388E-25 0.000E+00 0.000E+00 0.145E-12 -.774E-12 -.444E-12 -.421E-13 0.568E-15 -.729E-14 -.958E-13 0.101E-12 -.166E-13 -.517E-25 0.000E+00 0.207E-24 0.923E-12 0.129E-11 0.806E-12 0.103E-11 0.317E-11 0.227E-11 -.404E-11 -.767E-11 0.169E-11 -.646E-25 0.000E+00 0.207E-24 -.439E-12 0.104E-12 0.389E-12 -.125E+01 0.417E+00 0.130E+01 0.124E+01 -.248E+00 -.165E+01 0.109E-01 -.152E+00 0.349E+00 -.212E-04 0.314E-03 0.888E-03 0.125E+01 0.417E+00 -.130E+01 -.124E+01 -.248E+00 0.165E+01 -.109E-01 -.152E+00 -.349E+00 0.212E-04 0.314E-03 -.888E-03 0.125E+01 -.417E+00 -.130E+01 -.124E+01 0.248E+00 0.165E+01 -.109E-01 0.152E+00 -.349E+00 0.212E-04 -.314E-03 -.888E-03 -.125E+01 -.417E+00 0.130E+01 0.124E+01 0.248E+00 -.165E+01 0.109E-01 0.152E+00 0.349E+00 -.212E-04 -.314E-03 0.888E-03 -.535E+02 0.463E+01 -.563E+01 0.525E+02 -.659E+01 0.619E+01 0.914E+00 0.197E+01 -.589E+00 0.113E-02 0.644E-03 -.113E-02 0.535E+02 0.463E+01 0.563E+01 -.525E+02 -.659E+01 -.619E+01 -.914E+00 0.197E+01 0.589E+00 -.113E-02 0.644E-03 0.113E-02 0.535E+02 -.463E+01 0.563E+01 -.525E+02 0.659E+01 -.619E+01 -.914E+00 -.197E+01 0.589E+00 -.113E-02 -.644E-03 0.113E-02 -.535E+02 -.463E+01 -.563E+01 0.525E+02 0.659E+01 0.619E+01 0.914E+00 -.197E+01 -.589E+00 0.113E-02 -.644E-03 -.113E-02 0.520E+02 -.470E+01 0.121E+02 -.546E+02 0.626E+01 -.121E+02 0.257E+01 -.153E+01 -.293E-01 -.342E-02 -.356E-03 -.174E-03 -.520E+02 -.470E+01 -.121E+02 0.546E+02 0.626E+01 0.121E+02 -.257E+01 -.153E+01 0.293E-01 0.342E-02 -.356E-03 0.174E-03 -.520E+02 0.470E+01 -.121E+02 0.546E+02 -.626E+01 0.121E+02 -.257E+01 0.153E+01 0.293E-01 0.342E-02 0.356E-03 0.174E-03 0.520E+02 0.470E+01 0.121E+02 -.546E+02 -.626E+01 -.121E+02 0.257E+01 0.153E+01 -.293E-01 -.342E-02 0.356E-03 -.174E-03 0.119E+02 -.237E-06 -.559E+02 -.122E+02 0.105E-04 0.561E+02 0.369E+00 0.271E-19 -.227E+00 0.769E-03 -.677E-07 0.447E-02 -.119E+02 0.237E-06 0.559E+02 0.122E+02 -.105E-04 -.561E+02 -.369E+00 -.271E-19 0.227E+00 -.769E-03 0.677E-07 -.447E-02 0.376E+02 -.727E-07 0.749E+02 -.382E+02 0.771E-05 -.753E+02 0.585E+00 0.000E+00 0.442E+00 0.269E-02 -.546E-07 0.412E-02 -.376E+02 0.727E-07 -.749E+02 0.382E+02 -.771E-05 0.753E+02 -.585E+00 0.000E+00 -.442E+00 -.269E-02 0.545E-07 -.412E-02 0.216E+02 -.824E+02 0.307E+02 -.218E+02 0.827E+02 -.312E+02 0.228E+00 -.156E+00 0.404E+00 0.109E-02 0.988E-03 0.854E-03 -.216E+02 -.824E+02 -.307E+02 0.218E+02 0.827E+02 0.312E+02 -.228E+00 -.156E+00 -.404E+00 -.109E-02 0.988E-03 -.854E-03 -.216E+02 0.824E+02 -.307E+02 0.218E+02 -.827E+02 0.312E+02 -.228E+00 0.156E+00 -.404E+00 -.109E-02 -.988E-03 -.854E-03 0.216E+02 0.824E+02 0.307E+02 -.218E+02 -.827E+02 -.312E+02 0.228E+00 0.156E+00 0.404E+00 0.109E-02 -.988E-03 0.854E-03 0.239E+02 -.229E+03 0.999E+02 -.339E+02 0.264E+03 -.120E+03 0.100E+02 -.353E+02 0.202E+02 0.149E-02 0.327E-02 -.160E-02 -.239E+02 -.229E+03 -.999E+02 0.339E+02 0.264E+03 0.120E+03 -.100E+02 -.353E+02 -.202E+02 -.149E-02 0.327E-02 0.160E-02 -.239E+02 0.229E+03 -.999E+02 0.339E+02 -.264E+03 0.120E+03 -.100E+02 0.353E+02 -.202E+02 -.149E-02 -.327E-02 0.160E-02 0.239E+02 0.229E+03 0.999E+02 -.339E+02 -.264E+03 -.120E+03 0.100E+02 0.353E+02 0.202E+02 0.149E-02 -.327E-02 -.160E-02 0.108E+02 0.235E+03 0.113E+03 -.195E+02 -.271E+03 -.135E+03 0.877E+01 0.359E+02 0.223E+02 -.201E-03 -.132E-02 0.126E-02 -.108E+02 0.235E+03 -.113E+03 0.195E+02 -.271E+03 0.135E+03 -.877E+01 0.359E+02 -.223E+02 0.201E-03 -.132E-02 -.126E-02 -.108E+02 -.235E+03 -.113E+03 0.195E+02 0.271E+03 0.135E+03 -.877E+01 -.359E+02 -.223E+02 0.201E-03 0.132E-02 -.126E-02 0.108E+02 -.235E+03 0.113E+03 -.195E+02 0.271E+03 -.135E+03 0.877E+01 -.359E+02 0.223E+02 -.201E-03 0.132E-02 0.126E-02 0.360E+02 0.147E+02 -.234E+03 -.501E+02 -.168E+02 0.275E+03 0.142E+02 0.210E+01 -.411E+02 0.194E-02 0.780E-03 -.121E-02 -.360E+02 0.147E+02 0.234E+03 0.501E+02 -.168E+02 -.275E+03 -.142E+02 0.210E+01 0.411E+02 -.194E-02 0.780E-03 0.121E-02 -.360E+02 -.147E+02 0.234E+03 0.501E+02 0.168E+02 -.275E+03 -.142E+02 -.210E+01 0.411E+02 -.194E-02 -.780E-03 0.121E-02 0.360E+02 -.147E+02 -.234E+03 -.501E+02 0.168E+02 0.275E+03 0.142E+02 -.210E+01 -.411E+02 0.194E-02 -.780E-03 -.121E-02 -.120E+02 -.204E+03 0.983E+02 0.370E+01 0.238E+03 -.114E+03 0.840E+01 -.340E+02 0.162E+02 -.351E-03 0.336E-02 0.191E-03 0.120E+02 -.204E+03 -.983E+02 -.370E+01 0.238E+03 0.114E+03 -.840E+01 -.340E+02 -.162E+02 0.350E-03 0.336E-02 -.191E-03 0.120E+02 0.204E+03 -.983E+02 -.370E+01 -.238E+03 0.114E+03 -.840E+01 0.340E+02 -.162E+02 0.351E-03 -.336E-02 -.191E-03 -.120E+02 0.204E+03 0.983E+02 0.370E+01 -.238E+03 -.114E+03 0.840E+01 0.340E+02 0.162E+02 -.350E-03 -.336E-02 0.191E-03 0.688E+01 0.195E+03 0.103E+03 -.172E+02 -.227E+03 -.119E+03 0.104E+02 0.322E+02 0.161E+02 0.136E-02 -.317E-02 -.165E-03 -.688E+01 0.195E+03 -.103E+03 0.172E+02 -.227E+03 0.119E+03 -.104E+02 0.322E+02 -.161E+02 -.136E-02 -.317E-02 0.165E-03 -.688E+01 -.195E+03 -.103E+03 0.172E+02 0.227E+03 0.119E+03 -.104E+02 -.322E+02 -.161E+02 -.136E-02 0.317E-02 0.165E-03 0.688E+01 -.195E+03 0.103E+03 -.172E+02 0.227E+03 -.119E+03 0.104E+02 -.322E+02 0.161E+02 0.136E-02 0.317E-02 -.165E-03 0.252E+02 -.141E+02 -.225E+03 -.378E+02 0.158E+02 0.264E+03 0.126E+02 -.168E+01 -.388E+02 0.327E-02 0.294E-03 0.173E-02 -.252E+02 -.141E+02 0.225E+03 0.378E+02 0.158E+02 -.264E+03 -.126E+02 -.168E+01 0.388E+02 -.328E-02 0.294E-03 -.173E-02 -.252E+02 0.141E+02 0.225E+03 0.378E+02 -.158E+02 -.264E+03 -.126E+02 0.168E+01 0.388E+02 -.327E-02 -.294E-03 -.173E-02 0.252E+02 0.141E+02 -.225E+03 -.378E+02 -.158E+02 0.264E+03 0.126E+02 0.168E+01 -.388E+02 0.328E-02 -.294E-03 0.173E-02 -.247E+03 -.471E+02 -.122E+02 0.287E+03 0.534E+02 0.161E+02 -.403E+02 -.635E+01 -.399E+01 0.191E-02 -.380E-03 0.505E-03 0.247E+03 -.471E+02 0.122E+02 -.287E+03 0.534E+02 -.161E+02 0.403E+02 -.635E+01 0.399E+01 -.191E-02 -.380E-03 -.505E-03 0.247E+03 0.471E+02 0.122E+02 -.287E+03 -.534E+02 -.161E+02 0.403E+02 0.635E+01 0.399E+01 -.191E-02 0.380E-03 -.505E-03 -.247E+03 0.471E+02 -.122E+02 0.287E+03 -.534E+02 0.161E+02 -.403E+02 0.635E+01 -.399E+01 0.191E-02 0.380E-03 0.505E-03 -.280E+03 0.168E+02 -.233E+01 0.327E+03 -.185E+02 0.338E+01 -.470E+02 0.167E+01 -.109E+01 0.190E-02 0.141E-02 0.114E-02 0.280E+03 0.168E+02 0.233E+01 -.327E+03 -.185E+02 -.338E+01 0.470E+02 0.167E+01 0.109E+01 -.190E-02 0.141E-02 -.114E-02 0.280E+03 -.168E+02 0.233E+01 -.327E+03 0.185E+02 -.338E+01 0.470E+02 -.167E+01 0.109E+01 -.190E-02 -.141E-02 -.114E-02 -.280E+03 -.168E+02 -.233E+01 0.327E+03 0.185E+02 0.338E+01 -.470E+02 -.167E+01 -.109E+01 0.190E-02 -.141E-02 0.114E-02 -.131E+02 0.471E-05 -.124E+03 -.561E+00 0.207E-05 0.919E+02 0.137E+02 0.000E+00 0.325E+02 -.721E-02 0.883E-08 0.476E-02 0.131E+02 -.471E-05 0.124E+03 0.561E+00 -.207E-05 -.919E+02 -.137E+02 0.000E+00 -.325E+02 0.721E-02 -.884E-08 -.476E-02 0.768E+00 0.350E-05 -.110E+03 -.515E+01 -.390E-06 0.775E+02 0.437E+01 0.000E+00 0.329E+02 0.329E-02 0.952E-09 -.168E-02 -.768E+00 -.350E-05 0.110E+03 0.515E+01 0.390E-06 -.775E+02 -.437E+01 0.000E+00 -.329E+02 -.329E-02 -.949E-09 0.168E-02 0.267E+02 0.533E+02 -.796E+00 -.317E+02 -.213E+02 -.938E+01 0.500E+01 -.320E+02 0.102E+02 0.348E-02 0.668E-03 0.191E-02 -.267E+02 0.533E+02 0.796E+00 0.317E+02 -.213E+02 0.938E+01 -.500E+01 -.320E+02 -.102E+02 -.348E-02 0.668E-03 -.191E-02 -.267E+02 -.533E+02 0.796E+00 0.317E+02 0.213E+02 0.938E+01 -.500E+01 0.320E+02 -.102E+02 -.348E-02 -.668E-03 -.191E-02 0.267E+02 -.533E+02 -.796E+00 -.317E+02 0.213E+02 -.938E+01 0.500E+01 0.320E+02 0.102E+02 0.348E-02 -.668E-03 0.191E-02 0.189E+02 -.107E+03 0.157E+03 -.536E+02 0.100E+03 -.175E+03 0.347E+02 0.683E+01 0.187E+02 0.265E-03 0.294E-03 0.134E-02 -.189E+02 -.107E+03 -.157E+03 0.536E+02 0.100E+03 0.175E+03 -.347E+02 0.683E+01 -.187E+02 -.265E-03 0.294E-03 -.134E-02 -.189E+02 0.107E+03 -.157E+03 0.536E+02 -.100E+03 0.175E+03 -.347E+02 -.683E+01 -.187E+02 -.265E-03 -.294E-03 -.134E-02 0.189E+02 0.107E+03 0.157E+03 -.536E+02 -.100E+03 -.175E+03 0.347E+02 -.683E+01 0.187E+02 0.265E-03 -.294E-03 0.134E-02 0.232E+02 0.103E+03 0.120E+03 -.601E+02 -.912E+02 -.123E+03 0.369E+02 -.121E+02 0.318E+01 0.305E-02 0.276E-02 -.625E-02 -.232E+02 0.103E+03 -.120E+03 0.601E+02 -.912E+02 0.123E+03 -.369E+02 -.121E+02 -.318E+01 -.305E-02 0.276E-02 0.625E-02 -.232E+02 -.103E+03 -.120E+03 0.601E+02 0.912E+02 0.123E+03 -.369E+02 0.121E+02 -.318E+01 -.305E-02 -.276E-02 0.625E-02 0.232E+02 -.103E+03 0.120E+03 -.601E+02 0.912E+02 -.123E+03 0.369E+02 0.121E+02 0.318E+01 0.305E-02 -.276E-02 -.625E-02 -.160E+02 0.350E+02 -.290E+02 0.374E+02 -.130E+02 0.422E+02 -.214E+02 -.220E+02 -.132E+02 0.120E-02 -.252E-03 0.236E-02 0.160E+02 0.350E+02 0.290E+02 -.374E+02 -.130E+02 -.422E+02 0.214E+02 -.220E+02 0.132E+02 -.120E-02 -.252E-03 -.236E-02 0.160E+02 -.350E+02 0.290E+02 -.374E+02 0.130E+02 -.422E+02 0.214E+02 0.220E+02 0.132E+02 -.120E-02 0.252E-03 -.236E-02 -.160E+02 -.350E+02 -.290E+02 0.374E+02 0.130E+02 0.422E+02 -.214E+02 0.220E+02 -.132E+02 0.120E-02 0.252E-03 0.236E-02 0.348E+02 -.390E-05 -.527E+02 -.632E+02 -.122E-05 0.299E+02 0.284E+02 -.136E-19 0.228E+02 0.347E-02 0.255E-07 -.585E-02 -.348E+02 0.390E-05 0.527E+02 0.632E+02 0.122E-05 -.299E+02 -.284E+02 0.136E-19 -.228E+02 -.347E-02 -.255E-07 0.585E-02 -.735E+02 -.516E-06 -.376E+02 0.813E+02 0.479E-07 0.391E+02 -.788E+01 0.212E-21 -.146E+01 0.432E-03 -.161E-07 0.394E-03 0.735E+02 0.516E-06 0.376E+02 -.813E+02 -.479E-07 -.391E+02 0.788E+01 -.212E-21 0.146E+01 -.432E-03 0.161E-07 -.394E-03 0.317E+02 0.661E-06 -.942E+02 -.357E+02 0.458E-06 0.102E+03 0.408E+01 -.529E-22 -.745E+01 0.787E-04 -.870E-08 -.112E-03 -.317E+02 -.661E-06 0.942E+02 0.357E+02 -.458E-06 -.102E+03 -.408E+01 0.529E-22 0.745E+01 -.787E-04 0.870E-08 0.112E-03 -.537E+02 0.375E-06 -.391E+02 0.605E+02 0.372E-07 0.419E+02 -.682E+01 0.212E-21 -.281E+01 0.385E-03 0.717E-08 -.299E-03 0.537E+02 -.375E-06 0.391E+02 -.605E+02 -.372E-07 -.419E+02 0.682E+01 -.212E-21 0.281E+01 -.385E-03 -.717E-08 0.299E-03 0.481E+02 -.904E-07 -.900E+02 -.533E+02 0.151E-06 0.968E+02 0.519E+01 0.000E+00 -.667E+01 0.261E-04 0.369E-08 -.169E-03 -.481E+02 0.904E-07 0.900E+02 0.533E+02 -.151E-06 -.968E+02 -.519E+01 0.000E+00 0.667E+01 -.261E-04 -.369E-08 0.169E-03 -.361E+02 0.274E+02 -.491E+02 0.405E+02 -.294E+02 0.543E+02 -.440E+01 0.192E+01 -.520E+01 -.270E-04 0.139E-03 -.320E-03 0.361E+02 0.274E+02 0.491E+02 -.405E+02 -.294E+02 -.543E+02 0.440E+01 0.192E+01 0.520E+01 0.270E-04 0.139E-03 0.320E-03 0.361E+02 -.274E+02 0.491E+02 -.405E+02 0.294E+02 -.543E+02 0.440E+01 -.192E+01 0.520E+01 0.270E-04 -.139E-03 0.320E-03 -.361E+02 -.274E+02 -.491E+02 0.405E+02 0.294E+02 0.543E+02 -.440E+01 -.192E+01 -.520E+01 -.270E-04 -.139E-03 -.320E-03 0.417E+02 0.656E+02 0.192E+02 -.459E+02 -.718E+02 -.210E+02 0.418E+01 0.615E+01 0.183E+01 0.203E-03 0.561E-04 -.334E-04 -.417E+02 0.656E+02 -.192E+02 0.459E+02 -.718E+02 0.210E+02 -.418E+01 0.615E+01 -.183E+01 -.203E-03 0.561E-04 0.334E-04 -.417E+02 -.656E+02 -.192E+02 0.459E+02 0.718E+02 0.210E+02 -.418E+01 -.615E+01 -.183E+01 -.203E-03 -.561E-04 0.334E-04 0.417E+02 -.656E+02 0.192E+02 -.459E+02 0.718E+02 -.210E+02 0.418E+01 -.615E+01 0.183E+01 0.203E-03 -.561E-04 -.334E-04 -.629E+02 -.191E+02 0.461E+02 0.699E+02 0.188E+02 -.497E+02 -.699E+01 0.282E+00 0.350E+01 0.134E-03 0.163E-03 0.281E-03 0.629E+02 -.191E+02 -.461E+02 -.699E+02 0.188E+02 0.497E+02 0.699E+01 0.282E+00 -.350E+01 -.134E-03 0.163E-03 -.281E-03 0.629E+02 0.191E+02 -.461E+02 -.699E+02 -.188E+02 0.497E+02 0.699E+01 -.282E+00 -.350E+01 -.134E-03 -.163E-03 -.281E-03 -.629E+02 0.191E+02 0.461E+02 0.699E+02 -.188E+02 -.497E+02 -.699E+01 -.282E+00 0.350E+01 0.134E-03 -.163E-03 0.281E-03 -.181E+02 -.455E+02 -.242E+02 0.192E+02 0.490E+02 0.311E+02 -.117E+01 -.353E+01 -.690E+01 0.125E-03 0.143E-03 0.412E-03 0.181E+02 -.455E+02 0.242E+02 -.192E+02 0.490E+02 -.311E+02 0.117E+01 -.353E+01 0.690E+01 -.125E-03 0.143E-03 -.412E-03 0.181E+02 0.455E+02 0.242E+02 -.192E+02 -.490E+02 -.311E+02 0.117E+01 0.353E+01 0.690E+01 -.125E-03 -.143E-03 -.412E-03 -.181E+02 0.455E+02 -.242E+02 0.192E+02 -.490E+02 0.311E+02 -.117E+01 0.353E+01 -.690E+01 0.125E-03 -.143E-03 0.412E-03 -.525E+02 0.270E+02 0.662E+02 0.581E+02 -.274E+02 -.725E+02 -.559E+01 0.400E+00 0.625E+01 0.108E-03 0.241E-03 -.967E-04 0.525E+02 0.270E+02 -.662E+02 -.581E+02 -.274E+02 0.725E+02 0.559E+01 0.400E+00 -.625E+01 -.108E-03 0.241E-03 0.967E-04 0.525E+02 -.270E+02 -.662E+02 -.581E+02 0.274E+02 0.725E+02 0.559E+01 -.400E+00 -.625E+01 -.108E-03 -.241E-03 0.967E-04 -.525E+02 -.270E+02 0.662E+02 0.581E+02 0.274E+02 -.725E+02 -.559E+01 -.400E+00 0.625E+01 0.108E-03 -.241E-03 -.967E-04 -.315E+02 0.497E+02 -.228E+02 0.343E+02 -.537E+02 0.290E+02 -.275E+01 0.394E+01 -.632E+01 0.345E-03 -.115E-03 -.265E-03 0.315E+02 0.497E+02 0.228E+02 -.343E+02 -.537E+02 -.290E+02 0.275E+01 0.394E+01 0.632E+01 -.345E-03 -.115E-03 0.265E-03 0.315E+02 -.497E+02 0.228E+02 -.343E+02 0.537E+02 -.290E+02 0.275E+01 -.394E+01 0.632E+01 -.345E-03 0.115E-03 0.265E-03 -.315E+02 -.497E+02 -.228E+02 0.343E+02 0.537E+02 0.290E+02 -.275E+01 -.394E+01 -.632E+01 0.345E-03 0.115E-03 -.265E-03 -.302E+01 0.801E+02 -.264E+01 0.376E+01 -.879E+02 0.200E+01 -.782E+00 0.768E+01 0.633E+00 0.315E-03 0.299E-04 0.253E-03 0.302E+01 0.801E+02 0.264E+01 -.376E+01 -.879E+02 -.200E+01 0.782E+00 0.768E+01 -.633E+00 -.315E-03 0.299E-04 -.253E-03 0.302E+01 -.801E+02 0.264E+01 -.376E+01 0.879E+02 -.200E+01 0.782E+00 -.768E+01 -.633E+00 -.315E-03 -.299E-04 -.253E-03 -.302E+01 -.801E+02 -.264E+01 0.376E+01 0.879E+02 0.200E+01 -.782E+00 -.768E+01 0.633E+00 0.315E-03 -.299E-04 0.253E-03 0.468E+02 -.105E+02 0.215E+02 -.536E+02 0.123E+02 -.253E+02 0.678E+01 -.179E+01 0.383E+01 0.414E-03 0.135E-03 0.429E-03 -.468E+02 -.105E+02 -.215E+02 0.536E+02 0.123E+02 0.253E+02 -.678E+01 -.179E+01 -.383E+01 -.414E-03 0.135E-03 -.429E-03 -.468E+02 0.105E+02 -.215E+02 0.536E+02 -.123E+02 0.253E+02 -.678E+01 0.179E+01 -.383E+01 -.414E-03 -.135E-03 -.429E-03 0.468E+02 0.105E+02 0.215E+02 -.536E+02 -.123E+02 -.253E+02 0.678E+01 0.179E+01 0.383E+01 0.414E-03 -.135E-03 0.429E-03 -.592E+02 -.870E-06 0.160E+02 0.663E+02 -.129E-05 -.185E+02 -.706E+01 0.424E-21 0.251E+01 -.351E-03 0.126E-07 -.308E-03 0.592E+02 0.870E-06 -.160E+02 -.663E+02 0.129E-05 0.185E+02 0.706E+01 -.424E-21 -.251E+01 0.351E-03 -.126E-07 0.308E-03 0.133E+02 -.772E-07 -.802E+02 -.137E+02 -.116E-06 0.884E+02 0.414E+00 0.000E+00 -.814E+01 0.199E-03 0.504E-08 -.355E-04 -.133E+02 0.772E-07 0.802E+02 0.137E+02 0.116E-06 -.884E+02 -.414E+00 0.000E+00 0.814E+01 -.199E-03 -.504E-08 0.355E-04 ----------------------------------------------------------------------------------------------- 0.110E-09 -.608E-10 -.562E-09 0.284E-13 0.356E-12 0.739E-12 0.213E-13 0.355E-14 -.124E-13 0.118E-11 0.258E-10 0.564E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44111 -0.00000 3.86819 -0.004620 0.000000 -0.006429 5.54731 -0.00000 5.49430 0.004620 0.000000 0.006429 2.93700 -0.00000 8.90045 -0.002834 0.000000 0.003426 16.05142 -0.00000 0.46203 0.002834 0.000000 -0.003426 23.02711 4.93638 7.79938 -0.003188 0.001026 -0.005170 15.87924 4.93638 1.33572 0.003188 0.001026 0.005170 5.92028 3.09493 1.44941 0.003188 -0.001026 0.005170 13.06814 3.09493 7.91308 -0.003188 -0.001026 -0.005170 9.49421 -0.00000 4.68124 0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51473 4.01565 4.73809 0.000000 0.000000 -0.000000 14.47369 4.01565 4.62440 0.000000 0.000000 -0.000000 19.72360 4.01725 2.13774 -0.006727 -0.003837 0.000402 19.18275 4.01725 6.99736 0.006727 -0.003837 -0.000402 9.22378 4.01406 7.11105 0.006727 0.003837 -0.000402 9.76464 4.01406 2.25144 -0.006727 0.003837 0.000402 21.35075 5.27658 4.71837 -0.023766 0.006723 -0.003899 17.55559 5.27658 4.41673 0.023766 0.006723 0.003899 7.59663 2.75473 4.53042 0.023766 -0.006723 0.003899 11.39179 2.75473 4.83206 -0.023766 -0.006723 -0.003899 17.05687 2.75319 9.27117 0.048534 0.022218 0.010470 21.84948 2.75319 -0.13607 -0.048534 0.022218 -0.010470 11.89052 5.27812 -0.02238 -0.048534 -0.022218 -0.010470 7.09790 5.27812 9.38486 0.048534 -0.022218 0.010470 3.90742 -0.00000 2.56458 -0.005795 0.000000 0.008007 15.08100 -0.00000 6.79791 0.005795 0.000000 -0.008007 2.27563 -0.00000 5.81161 -0.016958 0.000000 0.002423 16.71279 -0.00000 3.55088 0.016958 0.000000 -0.002423 23.44256 6.23651 1.00903 -0.001188 0.004137 0.001869 15.46379 6.23651 8.12607 0.001188 0.004137 -0.001869 5.50482 1.79480 8.23977 0.001188 -0.004137 -0.001869 13.48360 1.79480 1.12272 -0.001188 -0.004137 0.001869 20.45650 3.86467 8.58204 0.003061 -0.007067 0.001662 18.44985 3.86467 0.55306 -0.003061 -0.007067 -0.001662 8.49089 4.16664 0.66675 -0.003061 0.007067 -0.001662 10.49754 4.16664 8.69573 0.003061 0.007067 0.001662 20.94204 4.17015 3.82397 0.006263 0.011700 0.004200 17.96431 4.17015 5.31113 -0.006263 0.011700 -0.004200 8.00535 3.86115 5.42483 -0.006263 -0.011700 -0.004200 10.98308 3.86115 3.93766 0.006263 -0.011700 0.004200 20.77145 5.08718 6.06306 0.001958 0.012552 -0.014810 18.13490 5.08718 3.07204 -0.001958 0.012552 0.014810 8.17594 2.94413 3.18573 -0.001958 -0.012552 0.014810 10.81249 2.94413 6.17675 0.001958 -0.012552 -0.014810 20.90554 6.59225 4.13298 0.007999 -0.018197 -0.000505 18.00081 6.59225 5.00212 -0.007999 -0.018197 0.000505 8.04184 1.43906 5.11582 -0.007999 0.018197 0.000505 10.94658 1.43906 4.24667 0.007999 0.018197 -0.000505 20.40292 1.45179 8.87909 -0.001490 -0.004031 0.001352 18.50343 1.45179 0.25601 0.001490 -0.004031 -0.001352 8.54447 6.57952 0.36971 0.001490 0.004031 -0.001352 10.44396 6.57952 8.99278 -0.001490 0.004031 0.001352 21.31234 2.95571 1.24073 -0.004209 0.001257 0.028898 17.59401 2.95571 7.89437 0.004209 0.001257 -0.028898 7.63504 5.07560 8.00806 0.004209 -0.001257 -0.028898 11.35338 5.07560 1.35443 -0.004209 -0.001257 0.028898 22.83801 5.34803 4.82023 -0.001643 -0.001301 -0.012159 16.06834 5.34803 4.31487 0.001643 -0.001301 0.012159 6.10938 2.68328 4.42856 0.001643 0.001301 0.012159 12.87905 2.68328 4.93392 -0.001643 0.001301 -0.012159 3.40069 2.69699 0.11121 0.051603 -0.003101 0.002221 15.58773 2.69699 9.25128 -0.051603 -0.003101 -0.002221 25.54670 5.33432 9.13759 -0.051603 0.003101 -0.002221 13.35965 5.33432 -0.00249 0.051603 0.003101 0.002221 0.74029 -0.00000 1.93668 -0.009231 0.000000 -0.009823 18.24814 -0.00000 7.42581 0.009231 0.000000 0.009823 10.01365 -0.00000 6.64556 -0.007840 0.000000 -0.006184 8.97478 -0.00000 2.71692 0.007840 0.000000 0.006184 3.65747 2.74860 6.13268 0.008459 0.015499 -0.011527 15.33096 2.74860 3.22981 -0.008459 0.015499 0.011527 25.28992 5.28271 3.11612 -0.008459 -0.015499 0.011527 13.61643 5.28271 6.01898 0.008459 -0.015499 -0.011527 20.44758 5.84150 1.48969 0.015962 0.023279 0.013848 18.45877 5.84150 7.64541 -0.015962 0.023279 -0.013848 8.49980 2.18981 7.75910 -0.015962 -0.023279 -0.013848 10.48862 2.18981 1.60338 0.015962 -0.023279 0.013848 19.85467 2.20056 6.23211 0.013001 -0.022302 0.004837 19.05168 2.20056 2.90299 -0.013001 -0.022302 -0.004837 9.09272 5.83075 3.01668 -0.013001 0.022302 -0.004837 9.89571 5.83075 6.34581 0.013001 0.022302 0.004837 3.60956 2.99844 3.19974 0.010196 0.013587 0.009467 15.37886 2.99844 6.16275 -0.010196 0.013587 -0.009467 25.33782 5.03287 6.04905 -0.010196 -0.013587 -0.009467 13.56853 5.03287 3.08605 0.010196 -0.013587 0.009467 12.29702 -0.00000 7.91835 -0.013106 0.000000 -0.017453 6.69141 -0.00000 1.44414 0.013106 0.000000 0.017453 1.70407 -0.00000 2.13244 -0.017088 0.000000 -0.001494 17.28436 -0.00000 7.23005 0.017088 0.000000 0.001494 0.28480 -0.00000 2.79447 0.012723 0.000000 0.022217 18.70362 -0.00000 6.56802 -0.012723 0.000000 -0.022217 10.93152 -0.00000 7.03998 0.016660 0.000000 0.009170 8.05690 -0.00000 2.32251 -0.016660 0.000000 -0.009170 9.42159 -0.00000 7.41585 0.000369 0.000000 -0.000829 9.56683 -0.00000 1.94664 -0.000369 0.000000 0.000829 4.27788 2.45399 6.86670 0.012177 -0.008622 0.017299 14.71054 2.45399 2.49578 -0.012177 -0.008622 -0.017299 24.66951 5.57732 2.38209 -0.012177 0.008622 -0.017299 14.23684 5.57732 6.75301 0.012177 0.008622 0.017299 3.12955 1.94079 5.90491 -0.011572 -0.020635 -0.005439 15.85888 1.94079 3.45758 0.011572 -0.020635 0.005439 25.81784 6.09052 3.34388 0.011572 0.020635 0.005439 13.08851 6.09052 5.79122 -0.011572 0.020635 -0.005439 21.34287 5.80866 1.06954 0.000408 -0.001307 -0.007556 17.56348 5.80866 8.06556 -0.000408 -0.001307 0.007556 7.60451 2.22265 8.17925 -0.000408 0.001307 0.007556 11.38391 2.22265 1.18324 0.000408 0.001307 -0.007556 20.61819 6.28378 2.35768 -0.008042 -0.007086 -0.020227 18.28816 6.28378 6.77742 0.008042 -0.007086 0.020227 8.32920 1.74753 6.89111 0.008042 0.007086 0.020227 10.65922 1.74753 2.47138 -0.008042 0.007086 -0.020227 20.52109 2.15030 5.52277 0.001866 0.010556 -0.011513 18.38526 2.15030 3.61233 -0.001866 0.010556 0.011513 8.42630 5.88101 3.72602 -0.001866 -0.010556 0.011513 10.56213 5.88101 5.63646 0.001866 -0.010556 -0.011513 20.22060 1.70855 7.00644 -0.010501 0.006922 -0.023190 18.68575 1.70855 2.12866 0.010501 0.006922 0.023190 8.72679 6.32276 2.24235 0.010501 -0.006922 0.023190 10.26164 6.32276 7.12013 -0.010501 -0.006922 -0.023190 3.70072 2.01720 3.11270 -0.010093 -0.006892 0.002460 15.28770 2.01720 6.24979 0.010093 -0.006892 -0.002460 25.24666 6.01410 6.13609 0.010093 0.006892 -0.002460 13.65968 6.01410 2.99901 -0.010093 0.006892 0.002460 22.68829 3.20721 2.49701 -0.002523 -0.003289 -0.000657 16.21805 3.20721 6.63808 0.002523 -0.003289 0.000657 6.25909 4.82409 6.75178 0.002523 0.003289 0.000657 12.72933 4.82409 2.61071 -0.002523 0.003289 -0.000657 13.24234 -0.00000 7.61508 -0.004095 0.000000 0.014933 5.74608 -0.00000 1.74741 0.004095 0.000000 -0.014933 12.27521 -0.00000 8.89899 0.009357 0.000000 -0.009939 6.71321 -0.00000 0.46350 -0.009357 0.000000 0.009939 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8505189450 eV energy without entropy= -689.8505189450 energy(sigma->0) = -689.85051895 d Force = 0.3346321E-03[-0.376E-05, 0.673E-03] d Energy = 0.3404211E-03-0.579E-05 d Force = 0.1245090E+01[ 0.125E+01, 0.124E+01] d Ewald = 0.2000717E+01-0.756E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6157472E-03 (-0.2844620E-01) number of electron 560.0000004 magnetization augmentation part 35.0823000 magnetization free energy = -0.677551231940E+03 energy without entropy= -0.677551231940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5257575E-03 (-0.6409379E-03) number of electron 560.0000004 magnetization augmentation part 35.0843352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9371 0.9371 free energy = -0.677551757697E+03 energy without entropy= -0.677551757697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4190025E-04 (-0.1492830E-04) number of electron 560.0000004 magnetization augmentation part 35.0846364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4958 1.0528 1.9388 free energy = -0.677551715797E+03 energy without entropy= -0.677551715797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1338203E-04 (-0.9476688E-05) number of electron 560.0000004 magnetization augmentation part 35.0842166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 2.2897 0.9509 0.9509 free energy = -0.677551702415E+03 energy without entropy= -0.677551702415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) :-0.1221502E-05 (-0.1476738E-05) number of electron 560.0000004 magnetization augmentation part 35.0842166 magnetization free energy = -0.677551703637E+03 energy without entropy= -0.677551703637E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5403 2 -35.5403 3 -35.1602 4 -35.1602 5 -35.0856 6 -35.0856 7 -35.0856 8 -35.0856 9 -39.1744 10 -39.2046 11 -39.0878 12 -39.0878 13 -39.0755 14 -39.0755 15 -39.0755 16 -39.0755 17 -95.1596 18 -95.1596 19 -95.1596 20 -95.1596 21 -94.8765 22 -94.8765 23 -94.8765 24 -94.8765 25 -93.8994 26 -93.8994 27 -93.3567 28 -93.3567 29 -93.2618 30 -93.2618 31 -93.2618 32 -93.2618 33 -74.4391 34 -74.4391 35 -74.4391 36 -74.4391 37 -74.6562 38 -74.6562 39 -74.6562 40 -74.6562 41 -74.6411 42 -74.6411 43 -74.6411 44 -74.6411 45 -74.8408 46 -74.8408 47 -74.8408 48 -74.8408 49 -74.6166 50 -74.6166 51 -74.6166 52 -74.6166 53 -74.5337 54 -74.5337 55 -74.5337 56 -74.5337 57 -74.7295 58 -74.7295 59 -74.7295 60 -74.7295 61 -74.2048 62 -74.2048 63 -74.2048 64 -74.2048 65 -75.2388 66 -75.2388 67 -74.9284 68 -74.9284 69 -75.1332 70 -75.1332 71 -75.1332 72 -75.1332 73 -74.8831 74 -74.8831 75 -74.8831 76 -74.8831 77 -75.3590 78 -75.3590 79 -75.3590 80 -75.3590 81 -75.1598 82 -75.1598 83 -75.1598 84 -75.1598 85 -75.0960 86 -75.0960 87 -38.7586 88 -38.7586 89 -39.1464 90 -39.1464 91 -38.0722 92 -38.0722 93 -39.0037 94 -39.0037 95 -38.2882 96 -38.2882 97 -38.2882 98 -38.2882 99 -38.6019 100 -38.6020 101 -38.6019 102 -38.6020 103 -38.2680 104 -38.2680 105 -38.2680 106 -38.2680 107 -38.5215 108 -38.5215 109 -38.5215 110 -38.5215 111 -39.1207 112 -39.1207 113 -39.1207 114 -39.1207 115 -38.7991 116 -38.7991 117 -38.7991 118 -38.7991 119 -38.6450 120 -38.6450 121 -38.6450 122 -38.6450 123 -38.5110 124 -38.5110 125 -38.5110 126 -38.5110 127 -38.6006 128 -38.6006 129 -38.7716 130 -38.7716 E-fermi : -0.2864 XC(G=0): -8.5158 alpha+bet : -7.6888 Fermi energy: -0.2863986823 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2563 2.00000 2 -28.2563 2.00000 3 -27.8942 2.00000 4 -27.8941 2.00000 5 -27.8144 2.00000 6 -27.8144 2.00000 7 -27.8083 2.00000 8 -27.8082 2.00000 9 -23.5754 2.00000 10 -23.5668 2.00000 11 -23.5102 2.00000 12 -23.5074 2.00000 13 -23.2787 2.00000 14 -23.2731 2.00000 15 -23.2190 2.00000 16 -23.2145 2.00000 17 -20.1231 2.00000 18 -20.0994 2.00000 19 -20.0621 2.00000 20 -20.0405 2.00000 21 -19.9610 2.00000 22 -19.9387 2.00000 23 -19.9262 2.00000 24 -19.9238 2.00000 25 -19.8772 2.00000 26 -19.8576 2.00000 27 -19.8283 2.00000 28 -19.8271 2.00000 29 -19.7486 2.00000 30 -19.7454 2.00000 31 -19.7095 2.00000 32 -19.7035 2.00000 33 -19.6963 2.00000 34 -19.6890 2.00000 35 -19.6794 2.00000 36 -19.6676 2.00000 37 -19.4419 2.00000 38 -19.4111 2.00000 39 -19.3915 2.00000 40 -19.3878 2.00000 41 -19.3415 2.00000 42 -19.3403 2.00000 43 -19.3204 2.00000 44 -19.3162 2.00000 45 -19.3003 2.00000 46 -19.2992 2.00000 47 -19.2475 2.00000 48 -19.2385 2.00000 49 -19.2166 2.00000 50 -19.1758 2.00000 51 -19.1239 2.00000 52 -19.1033 2.00000 53 -19.0983 2.00000 54 -19.0873 2.00000 55 -19.0398 2.00000 56 -19.0386 2.00000 57 -19.0372 2.00000 58 -19.0225 2.00000 59 -18.9868 2.00000 60 -18.9650 2.00000 61 -18.9298 2.00000 62 -18.9046 2.00000 63 -13.5508 2.00000 64 -13.5495 2.00000 65 -13.0076 2.00000 66 -13.0023 2.00000 67 -12.9379 2.00000 68 -12.9356 2.00000 69 -12.8746 2.00000 70 -12.8716 2.00000 71 -11.7571 2.00000 72 -11.7554 2.00000 73 -11.7542 2.00000 74 -11.7542 2.00000 75 -11.7309 2.00000 76 -11.7307 2.00000 77 -11.4289 2.00000 78 -11.4236 2.00000 79 -11.4005 2.00000 80 -11.3993 2.00000 81 -11.3938 2.00000 82 -11.3929 2.00000 83 -11.3804 2.00000 84 -11.3795 2.00000 85 -11.3556 2.00000 86 -11.3537 2.00000 87 -11.3280 2.00000 88 -11.3239 2.00000 89 -11.3015 2.00000 90 -11.2988 2.00000 91 -11.2983 2.00000 92 -11.2964 2.00000 93 -11.2866 2.00000 94 -11.2843 2.00000 95 -9.6233 2.00000 96 -9.4558 2.00000 97 -9.4172 2.00000 98 -9.2632 2.00000 99 -9.2528 2.00000 100 -9.0287 2.00000 101 -9.0199 2.00000 102 -8.8692 2.00000 103 -8.1701 2.00000 104 -8.0441 2.00000 105 -7.9561 2.00000 106 -7.8941 2.00000 107 -7.8907 2.00000 108 -7.8618 2.00000 109 -7.8156 2.00000 110 -7.7884 2.00000 111 -7.7880 2.00000 112 -7.6930 2.00000 113 -7.6810 2.00000 114 -7.6488 2.00000 115 -7.6408 2.00000 116 -7.6180 2.00000 117 -7.5723 2.00000 118 -7.5440 2.00000 119 -7.5008 2.00000 120 -7.4943 2.00000 121 -7.4290 2.00000 122 -7.3464 2.00000 123 -7.3458 2.00000 124 -7.2367 2.00000 125 -7.1539 2.00000 126 -7.1538 2.00000 127 -7.1228 2.00000 128 -7.0429 2.00000 129 -6.9432 2.00000 130 -6.9011 2.00000 131 -6.8075 2.00000 132 -6.8009 2.00000 133 -6.7655 2.00000 134 -6.7477 2.00000 135 -6.6993 2.00000 136 -6.6647 2.00000 137 -6.5491 2.00000 138 -6.5448 2.00000 139 -6.5402 2.00000 140 -6.4207 2.00000 141 -6.3995 2.00000 142 -6.3961 2.00000 143 -6.2716 2.00000 144 -6.2641 2.00000 145 -6.1115 2.00000 146 -6.1078 2.00000 147 -5.9222 2.00000 148 -5.8820 2.00000 149 -5.5299 2.00000 150 -5.4948 2.00000 151 -5.3553 2.00000 152 -5.3371 2.00000 153 -5.1294 2.00000 154 -5.0758 2.00000 155 -5.0626 2.00000 156 -5.0131 2.00000 157 -5.0014 2.00000 158 -4.8436 2.00000 159 -4.7516 2.00000 160 -4.7372 2.00000 161 -4.7271 2.00000 162 -4.6229 2.00000 163 -4.6173 2.00000 164 -4.5710 2.00000 165 -4.5189 2.00000 166 -4.4855 2.00000 167 -4.3359 2.00000 168 -4.3223 2.00000 169 -3.9640 2.00000 170 -3.8802 2.00000 171 -3.8528 2.00000 172 -3.8158 2.00000 173 -3.7820 2.00000 174 -3.7571 2.00000 175 -3.6795 2.00000 176 -3.6474 2.00000 177 -3.6390 2.00000 178 -3.6034 2.00000 179 -3.5659 2.00000 180 -3.5156 2.00000 181 -3.4279 2.00000 182 -3.4193 2.00000 183 -3.4145 2.00000 184 -3.3989 2.00000 185 -3.3630 2.00000 186 -3.3440 2.00000 187 -3.3185 2.00000 188 -3.2888 2.00000 189 -3.2863 2.00000 190 -3.2614 2.00000 191 -3.2040 2.00000 192 -3.1608 2.00000 193 -3.1431 2.00000 194 -3.1188 2.00000 195 -3.0840 2.00000 196 -3.0108 2.00000 197 -3.0014 2.00000 198 -2.9891 2.00000 199 -2.9693 2.00000 200 -2.9155 2.00000 201 -2.9012 2.00000 202 -2.8283 2.00000 203 -2.7666 2.00000 204 -2.7592 2.00000 205 -2.7491 2.00000 206 -2.7168 2.00000 207 -2.7014 2.00000 208 -2.6855 2.00000 209 -2.5723 2.00000 210 -2.5551 2.00000 211 -2.4693 2.00000 212 -2.4394 2.00000 213 -2.4347 2.00000 214 -2.4232 2.00000 215 -2.3639 2.00000 216 -2.3522 2.00000 217 -2.3497 2.00000 218 -2.2789 2.00000 219 -2.2656 2.00000 220 -2.1884 2.00000 221 -2.1157 2.00000 222 -2.1055 2.00000 223 -2.0999 2.00000 224 -1.9697 2.00000 225 -1.9689 2.00000 226 -1.9557 2.00000 227 -1.9390 2.00000 228 -1.9229 2.00000 229 -1.7143 2.00000 230 -1.7141 2.00000 231 -1.7106 2.00000 232 -1.6932 2.00000 233 -1.6597 2.00000 234 -1.6539 2.00000 235 -1.5963 2.00000 236 -1.5591 2.00000 237 -1.4613 2.00000 238 -1.4557 2.00000 239 -1.4535 2.00000 240 -1.3791 2.00000 241 -1.3459 2.00000 242 -1.3412 2.00000 243 -1.3307 2.00000 244 -1.3289 2.00000 245 -1.2972 2.00000 246 -1.2522 2.00000 247 -1.2484 2.00000 248 -1.2284 2.00000 249 -1.2243 2.00000 250 -1.2028 2.00000 251 -1.1653 2.00000 252 -1.1378 2.00000 253 -1.1321 2.00000 254 -1.1071 2.00000 255 -1.1025 2.00000 256 -1.0895 2.00000 257 -1.0720 2.00000 258 -1.0626 2.00000 259 -1.0445 2.00000 260 -1.0367 2.00000 261 -1.0170 2.00000 262 -1.0162 2.00000 263 -1.0102 2.00000 264 -1.0052 2.00000 265 -0.9978 2.00000 266 -0.9814 2.00000 267 -0.9312 2.00000 268 -0.9261 2.00000 269 -0.9003 2.00000 270 -0.8781 2.00000 271 -0.8396 2.00000 272 -0.8371 2.00000 273 -0.8347 2.00000 274 -0.8052 2.00000 275 -0.7309 2.00000 276 -0.7281 2.00000 277 -0.7264 2.00000 278 -0.7199 2.00000 279 -0.5299 2.00000 280 -0.5196 2.00000 281 4.4211 0.00000 282 5.5485 0.00000 283 5.7345 0.00000 284 6.0384 0.00000 285 6.1541 0.00000 286 6.3210 0.00000 287 6.3771 0.00000 288 6.4378 0.00000 289 6.5876 0.00000 290 6.6783 0.00000 291 6.7895 0.00000 292 6.8767 0.00000 293 6.9513 0.00000 294 6.9668 0.00000 295 7.1157 0.00000 296 7.1305 0.00000 297 7.1632 0.00000 298 7.2166 0.00000 299 7.3646 0.00000 300 7.4407 0.00000 301 7.4421 0.00000 302 7.4568 0.00000 303 7.5365 0.00000 304 7.5407 0.00000 305 7.5573 0.00000 306 7.5897 0.00000 307 7.5904 0.00000 308 7.6904 0.00000 309 7.7270 0.00000 310 7.7520 0.00000 311 7.7908 0.00000 312 7.7932 0.00000 313 7.8135 0.00000 314 7.9034 0.00000 315 7.9042 0.00000 316 7.9119 0.00000 317 7.9535 0.00000 318 7.9639 0.00000 319 7.9876 0.00000 320 8.0301 0.00000 321 8.0369 0.00000 322 8.0764 0.00000 323 8.1099 0.00000 324 8.1786 0.00000 325 8.2203 0.00000 326 8.2230 0.00000 327 8.2290 0.00000 328 8.2535 0.00000 329 8.3332 0.00000 330 8.3690 0.00000 331 8.4104 0.00000 332 8.4493 0.00000 333 8.4581 0.00000 334 8.4680 0.00000 335 8.4887 0.00000 336 8.5416 0.00000 337 8.5561 0.00000 338 8.5713 0.00000 339 8.6688 0.00000 340 8.6886 0.00000 341 8.6920 0.00000 342 8.7171 0.00000 343 8.7343 0.00000 344 8.7566 0.00000 345 8.7780 0.00000 346 8.8207 0.00000 347 8.8582 0.00000 348 8.8952 0.00000 349 8.9094 0.00000 350 8.9998 0.00000 351 9.0001 0.00000 352 9.0028 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2563 2.00000 2 -28.2563 2.00000 3 -27.8941 2.00000 4 -27.8941 2.00000 5 -27.8144 2.00000 6 -27.8144 2.00000 7 -27.8083 2.00000 8 -27.8083 2.00000 9 -23.5747 2.00000 10 -23.5675 2.00000 11 -23.5109 2.00000 12 -23.5066 2.00000 13 -23.2791 2.00000 14 -23.2727 2.00000 15 -23.2185 2.00000 16 -23.2149 2.00000 17 -20.1230 2.00000 18 -20.0989 2.00000 19 -20.0624 2.00000 20 -20.0415 2.00000 21 -19.9587 2.00000 22 -19.9375 2.00000 23 -19.9272 2.00000 24 -19.9249 2.00000 25 -19.8777 2.00000 26 -19.8578 2.00000 27 -19.8286 2.00000 28 -19.8276 2.00000 29 -19.7471 2.00000 30 -19.7467 2.00000 31 -19.7133 2.00000 32 -19.7006 2.00000 33 -19.6934 2.00000 34 -19.6872 2.00000 35 -19.6836 2.00000 36 -19.6667 2.00000 37 -19.4400 2.00000 38 -19.4113 2.00000 39 -19.3937 2.00000 40 -19.3883 2.00000 41 -19.3458 2.00000 42 -19.3362 2.00000 43 -19.3191 2.00000 44 -19.3180 2.00000 45 -19.3005 2.00000 46 -19.2967 2.00000 47 -19.2543 2.00000 48 -19.2347 2.00000 49 -19.2093 2.00000 50 -19.1811 2.00000 51 -19.1229 2.00000 52 -19.1034 2.00000 53 -19.0980 2.00000 54 -19.0882 2.00000 55 -19.0398 2.00000 56 -19.0389 2.00000 57 -19.0373 2.00000 58 -19.0217 2.00000 59 -18.9869 2.00000 60 -18.9649 2.00000 61 -18.9298 2.00000 62 -18.9048 2.00000 63 -13.5502 2.00000 64 -13.5502 2.00000 65 -13.0053 2.00000 66 -13.0048 2.00000 67 -12.9369 2.00000 68 -12.9366 2.00000 69 -12.8731 2.00000 70 -12.8727 2.00000 71 -11.7566 2.00000 72 -11.7560 2.00000 73 -11.7544 2.00000 74 -11.7540 2.00000 75 -11.7308 2.00000 76 -11.7308 2.00000 77 -11.4268 2.00000 78 -11.4266 2.00000 79 -11.4009 2.00000 80 -11.4008 2.00000 81 -11.3908 2.00000 82 -11.3905 2.00000 83 -11.3819 2.00000 84 -11.3814 2.00000 85 -11.3544 2.00000 86 -11.3544 2.00000 87 -11.3259 2.00000 88 -11.3258 2.00000 89 -11.3003 2.00000 90 -11.2999 2.00000 91 -11.2979 2.00000 92 -11.2977 2.00000 93 -11.2853 2.00000 94 -11.2853 2.00000 95 -9.6120 2.00000 96 -9.4853 2.00000 97 -9.4026 2.00000 98 -9.2869 2.00000 99 -9.2022 2.00000 100 -9.0793 2.00000 101 -8.9894 2.00000 102 -8.8742 2.00000 103 -8.1614 2.00000 104 -8.0458 2.00000 105 -7.9888 2.00000 106 -7.8906 2.00000 107 -7.8713 2.00000 108 -7.8574 2.00000 109 -7.8106 2.00000 110 -7.8095 2.00000 111 -7.7441 2.00000 112 -7.7431 2.00000 113 -7.6526 2.00000 114 -7.6487 2.00000 115 -7.6220 2.00000 116 -7.6132 2.00000 117 -7.5724 2.00000 118 -7.5689 2.00000 119 -7.4984 2.00000 120 -7.4905 2.00000 121 -7.4185 2.00000 122 -7.3626 2.00000 123 -7.3080 2.00000 124 -7.2499 2.00000 125 -7.1783 2.00000 126 -7.1491 2.00000 127 -7.1266 2.00000 128 -7.1190 2.00000 129 -6.8871 2.00000 130 -6.8723 2.00000 131 -6.8355 2.00000 132 -6.8012 2.00000 133 -6.7587 2.00000 134 -6.7103 2.00000 135 -6.7009 2.00000 136 -6.6615 2.00000 137 -6.5926 2.00000 138 -6.5536 2.00000 139 -6.5233 2.00000 140 -6.4165 2.00000 141 -6.4057 2.00000 142 -6.3957 2.00000 143 -6.2677 2.00000 144 -6.2658 2.00000 145 -6.1179 2.00000 146 -6.0994 2.00000 147 -5.9142 2.00000 148 -5.8904 2.00000 149 -5.5190 2.00000 150 -5.5020 2.00000 151 -5.3753 2.00000 152 -5.3338 2.00000 153 -5.1069 2.00000 154 -5.0910 2.00000 155 -5.0673 2.00000 156 -5.0118 2.00000 157 -4.9341 2.00000 158 -4.9018 2.00000 159 -4.7578 2.00000 160 -4.7500 2.00000 161 -4.6636 2.00000 162 -4.6443 2.00000 163 -4.6045 2.00000 164 -4.5884 2.00000 165 -4.5162 2.00000 166 -4.5070 2.00000 167 -4.3433 2.00000 168 -4.3188 2.00000 169 -3.9736 2.00000 170 -3.8941 2.00000 171 -3.8325 2.00000 172 -3.8133 2.00000 173 -3.7791 2.00000 174 -3.7512 2.00000 175 -3.6972 2.00000 176 -3.6847 2.00000 177 -3.6037 2.00000 178 -3.5979 2.00000 179 -3.5702 2.00000 180 -3.5374 2.00000 181 -3.4246 2.00000 182 -3.4202 2.00000 183 -3.3986 2.00000 184 -3.3860 2.00000 185 -3.3438 2.00000 186 -3.3424 2.00000 187 -3.3231 2.00000 188 -3.3141 2.00000 189 -3.2743 2.00000 190 -3.2595 2.00000 191 -3.2133 2.00000 192 -3.1415 2.00000 193 -3.1351 2.00000 194 -3.1073 2.00000 195 -3.0817 2.00000 196 -3.0476 2.00000 197 -3.0418 2.00000 198 -2.9963 2.00000 199 -2.9501 2.00000 200 -2.8932 2.00000 201 -2.8639 2.00000 202 -2.8528 2.00000 203 -2.7558 2.00000 204 -2.7551 2.00000 205 -2.7349 2.00000 206 -2.7219 2.00000 207 -2.7053 2.00000 208 -2.6900 2.00000 209 -2.5812 2.00000 210 -2.5490 2.00000 211 -2.4602 2.00000 212 -2.4575 2.00000 213 -2.4090 2.00000 214 -2.4069 2.00000 215 -2.3660 2.00000 216 -2.3595 2.00000 217 -2.3531 2.00000 218 -2.3208 2.00000 219 -2.2675 2.00000 220 -2.1648 2.00000 221 -2.1229 2.00000 222 -2.1026 2.00000 223 -2.0920 2.00000 224 -1.9785 2.00000 225 -1.9735 2.00000 226 -1.9503 2.00000 227 -1.9442 2.00000 228 -1.9301 2.00000 229 -1.7142 2.00000 230 -1.7109 2.00000 231 -1.6973 2.00000 232 -1.6839 2.00000 233 -1.6760 2.00000 234 -1.6296 2.00000 235 -1.5827 2.00000 236 -1.5796 2.00000 237 -1.4756 2.00000 238 -1.4749 2.00000 239 -1.4347 2.00000 240 -1.3698 2.00000 241 -1.3694 2.00000 242 -1.3447 2.00000 243 -1.3151 2.00000 244 -1.3129 2.00000 245 -1.2925 2.00000 246 -1.2631 2.00000 247 -1.2574 2.00000 248 -1.2441 2.00000 249 -1.2174 2.00000 250 -1.1855 2.00000 251 -1.1747 2.00000 252 -1.1385 2.00000 253 -1.1360 2.00000 254 -1.1337 2.00000 255 -1.1007 2.00000 256 -1.0954 2.00000 257 -1.0844 2.00000 258 -1.0474 2.00000 259 -1.0379 2.00000 260 -1.0275 2.00000 261 -1.0211 2.00000 262 -1.0067 2.00000 263 -0.9979 2.00000 264 -0.9967 2.00000 265 -0.9726 2.00000 266 -0.9579 2.00000 267 -0.9485 2.00000 268 -0.9339 2.00000 269 -0.9128 2.00000 270 -0.8920 2.00000 271 -0.8697 2.00000 272 -0.8372 2.00000 273 -0.8365 2.00000 274 -0.8009 2.00000 275 -0.7471 2.00000 276 -0.7336 2.00000 277 -0.7213 2.00000 278 -0.6793 2.00000 279 -0.5389 2.00000 280 -0.5277 2.00000 281 4.7700 0.00000 282 4.9312 0.00000 283 5.8464 0.00000 284 5.9148 0.00000 285 6.1840 0.00000 286 6.3689 0.00000 287 6.3954 0.00000 288 6.4988 0.00000 289 6.6437 0.00000 290 6.7622 0.00000 291 6.8812 0.00000 292 6.9708 0.00000 293 7.0151 0.00000 294 7.0367 0.00000 295 7.0523 0.00000 296 7.1855 0.00000 297 7.1907 0.00000 298 7.2968 0.00000 299 7.3101 0.00000 300 7.3209 0.00000 301 7.3900 0.00000 302 7.4030 0.00000 303 7.5016 0.00000 304 7.5539 0.00000 305 7.5719 0.00000 306 7.6099 0.00000 307 7.6492 0.00000 308 7.6534 0.00000 309 7.6737 0.00000 310 7.7302 0.00000 311 7.7507 0.00000 312 7.7750 0.00000 313 7.7969 0.00000 314 7.8175 0.00000 315 7.8537 0.00000 316 7.9039 0.00000 317 7.9231 0.00000 318 7.9698 0.00000 319 8.0005 0.00000 320 8.0267 0.00000 321 8.0517 0.00000 322 8.1095 0.00000 323 8.1138 0.00000 324 8.1652 0.00000 325 8.2280 0.00000 326 8.2293 0.00000 327 8.2510 0.00000 328 8.2713 0.00000 329 8.3284 0.00000 330 8.3363 0.00000 331 8.3486 0.00000 332 8.3969 0.00000 333 8.4352 0.00000 334 8.4795 0.00000 335 8.5188 0.00000 336 8.5640 0.00000 337 8.5661 0.00000 338 8.6122 0.00000 339 8.6339 0.00000 340 8.6937 0.00000 341 8.7119 0.00000 342 8.7151 0.00000 343 8.7299 0.00000 344 8.7607 0.00000 345 8.7806 0.00000 346 8.8165 0.00000 347 8.8867 0.00000 348 8.9149 0.00000 349 8.9273 0.00000 350 8.9584 0.00000 351 8.9795 0.00000 352 9.0176 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2563 2.00000 2 -28.2563 2.00000 3 -27.8942 2.00000 4 -27.8941 2.00000 5 -27.8144 2.00000 6 -27.8144 2.00000 7 -27.8083 2.00000 8 -27.8082 2.00000 9 -23.5739 2.00000 10 -23.5683 2.00000 11 -23.5117 2.00000 12 -23.5058 2.00000 13 -23.2795 2.00000 14 -23.2723 2.00000 15 -23.2181 2.00000 16 -23.2154 2.00000 17 -20.1233 2.00000 18 -20.0991 2.00000 19 -20.0619 2.00000 20 -20.0408 2.00000 21 -19.9566 2.00000 22 -19.9384 2.00000 23 -19.9278 2.00000 24 -19.9263 2.00000 25 -19.8784 2.00000 26 -19.8569 2.00000 27 -19.8306 2.00000 28 -19.8264 2.00000 29 -19.7481 2.00000 30 -19.7454 2.00000 31 -19.7157 2.00000 32 -19.6943 2.00000 33 -19.6932 2.00000 34 -19.6903 2.00000 35 -19.6852 2.00000 36 -19.6657 2.00000 37 -19.4383 2.00000 38 -19.4115 2.00000 39 -19.3957 2.00000 40 -19.3885 2.00000 41 -19.3504 2.00000 42 -19.3320 2.00000 43 -19.3211 2.00000 44 -19.3159 2.00000 45 -19.3008 2.00000 46 -19.2950 2.00000 47 -19.2606 2.00000 48 -19.2272 2.00000 49 -19.2050 2.00000 50 -19.1872 2.00000 51 -19.1238 2.00000 52 -19.1034 2.00000 53 -19.0976 2.00000 54 -19.0879 2.00000 55 -19.0397 2.00000 56 -19.0394 2.00000 57 -19.0375 2.00000 58 -19.0209 2.00000 59 -18.9870 2.00000 60 -18.9647 2.00000 61 -18.9298 2.00000 62 -18.9050 2.00000 63 -13.5508 2.00000 64 -13.5496 2.00000 65 -13.0073 2.00000 66 -13.0028 2.00000 67 -12.9375 2.00000 68 -12.9358 2.00000 69 -12.8748 2.00000 70 -12.8711 2.00000 71 -11.7565 2.00000 72 -11.7560 2.00000 73 -11.7547 2.00000 74 -11.7540 2.00000 75 -11.7310 2.00000 76 -11.7306 2.00000 77 -11.4287 2.00000 78 -11.4239 2.00000 79 -11.4008 2.00000 80 -11.3990 2.00000 81 -11.3944 2.00000 82 -11.3923 2.00000 83 -11.3804 2.00000 84 -11.3799 2.00000 85 -11.3552 2.00000 86 -11.3545 2.00000 87 -11.3282 2.00000 88 -11.3236 2.00000 89 -11.3019 2.00000 90 -11.2990 2.00000 91 -11.2982 2.00000 92 -11.2960 2.00000 93 -11.2867 2.00000 94 -11.2844 2.00000 95 -9.6230 2.00000 96 -9.4502 2.00000 97 -9.4088 2.00000 98 -9.2670 2.00000 99 -9.2391 2.00000 100 -9.0625 2.00000 101 -9.0508 2.00000 102 -8.8250 2.00000 103 -8.1629 2.00000 104 -8.0515 2.00000 105 -7.9715 2.00000 106 -7.9078 2.00000 107 -7.8842 2.00000 108 -7.8553 2.00000 109 -7.8139 2.00000 110 -7.8062 2.00000 111 -7.7825 2.00000 112 -7.6619 2.00000 113 -7.6598 2.00000 114 -7.6558 2.00000 115 -7.6340 2.00000 116 -7.6186 2.00000 117 -7.5648 2.00000 118 -7.5548 2.00000 119 -7.5024 2.00000 120 -7.4740 2.00000 121 -7.4146 2.00000 122 -7.3883 2.00000 123 -7.3527 2.00000 124 -7.2549 2.00000 125 -7.1461 2.00000 126 -7.1446 2.00000 127 -7.1286 2.00000 128 -7.0586 2.00000 129 -6.9796 2.00000 130 -6.9097 2.00000 131 -6.7721 2.00000 132 -6.7706 2.00000 133 -6.7671 2.00000 134 -6.7159 2.00000 135 -6.6820 2.00000 136 -6.6759 2.00000 137 -6.6022 2.00000 138 -6.5610 2.00000 139 -6.5273 2.00000 140 -6.4098 2.00000 141 -6.4059 2.00000 142 -6.3885 2.00000 143 -6.2762 2.00000 144 -6.2601 2.00000 145 -6.1272 2.00000 146 -6.0880 2.00000 147 -5.9064 2.00000 148 -5.8989 2.00000 149 -5.5512 2.00000 150 -5.4507 2.00000 151 -5.3967 2.00000 152 -5.3306 2.00000 153 -5.1269 2.00000 154 -5.0980 2.00000 155 -5.0267 2.00000 156 -5.0160 2.00000 157 -4.9605 2.00000 158 -4.8552 2.00000 159 -4.7991 2.00000 160 -4.7430 2.00000 161 -4.6731 2.00000 162 -4.6365 2.00000 163 -4.6220 2.00000 164 -4.5456 2.00000 165 -4.5300 2.00000 166 -4.5160 2.00000 167 -4.3471 2.00000 168 -4.3167 2.00000 169 -3.9887 2.00000 170 -3.8726 2.00000 171 -3.8535 2.00000 172 -3.8112 2.00000 173 -3.7751 2.00000 174 -3.7685 2.00000 175 -3.6762 2.00000 176 -3.6508 2.00000 177 -3.6358 2.00000 178 -3.5841 2.00000 179 -3.5604 2.00000 180 -3.5535 2.00000 181 -3.4546 2.00000 182 -3.4190 2.00000 183 -3.3978 2.00000 184 -3.3856 2.00000 185 -3.3565 2.00000 186 -3.3337 2.00000 187 -3.3178 2.00000 188 -3.3011 2.00000 189 -3.2683 2.00000 190 -3.2522 2.00000 191 -3.2138 2.00000 192 -3.1741 2.00000 193 -3.1440 2.00000 194 -3.1002 2.00000 195 -3.0685 2.00000 196 -3.0372 2.00000 197 -3.0224 2.00000 198 -2.9746 2.00000 199 -2.9635 2.00000 200 -2.8901 2.00000 201 -2.8764 2.00000 202 -2.8238 2.00000 203 -2.7642 2.00000 204 -2.7557 2.00000 205 -2.7540 2.00000 206 -2.7208 2.00000 207 -2.7137 2.00000 208 -2.6757 2.00000 209 -2.5926 2.00000 210 -2.5430 2.00000 211 -2.4854 2.00000 212 -2.4477 2.00000 213 -2.3988 2.00000 214 -2.3963 2.00000 215 -2.3820 2.00000 216 -2.3612 2.00000 217 -2.3560 2.00000 218 -2.2655 2.00000 219 -2.2575 2.00000 220 -2.2041 2.00000 221 -2.1118 2.00000 222 -2.1046 2.00000 223 -2.0982 2.00000 224 -1.9850 2.00000 225 -1.9821 2.00000 226 -1.9671 2.00000 227 -1.9438 2.00000 228 -1.9231 2.00000 229 -1.7126 2.00000 230 -1.7030 2.00000 231 -1.6990 2.00000 232 -1.6867 2.00000 233 -1.6778 2.00000 234 -1.6291 2.00000 235 -1.5803 2.00000 236 -1.5764 2.00000 237 -1.4679 2.00000 238 -1.4664 2.00000 239 -1.4541 2.00000 240 -1.3954 2.00000 241 -1.3745 2.00000 242 -1.3271 2.00000 243 -1.3255 2.00000 244 -1.3222 2.00000 245 -1.2906 2.00000 246 -1.2771 2.00000 247 -1.2335 2.00000 248 -1.2242 2.00000 249 -1.2199 2.00000 250 -1.1898 2.00000 251 -1.1710 2.00000 252 -1.1451 2.00000 253 -1.1444 2.00000 254 -1.1244 2.00000 255 -1.0942 2.00000 256 -1.0741 2.00000 257 -1.0727 2.00000 258 -1.0671 2.00000 259 -1.0432 2.00000 260 -1.0395 2.00000 261 -1.0390 2.00000 262 -1.0296 2.00000 263 -0.9818 2.00000 264 -0.9793 2.00000 265 -0.9727 2.00000 266 -0.9555 2.00000 267 -0.9537 2.00000 268 -0.9179 2.00000 269 -0.8982 2.00000 270 -0.8840 2.00000 271 -0.8796 2.00000 272 -0.8601 2.00000 273 -0.8352 2.00000 274 -0.8017 2.00000 275 -0.7425 2.00000 276 -0.7403 2.00000 277 -0.7198 2.00000 278 -0.6872 2.00000 279 -0.5358 2.00000 280 -0.5206 2.00000 281 4.9579 0.00000 282 5.1284 0.00000 283 5.2054 0.00000 284 5.7277 0.00000 285 6.3072 0.00000 286 6.3786 0.00000 287 6.5904 0.00000 288 6.6644 0.00000 289 6.7446 0.00000 290 6.8394 0.00000 291 6.8564 0.00000 292 6.8949 0.00000 293 7.0102 0.00000 294 7.1198 0.00000 295 7.1286 0.00000 296 7.1370 0.00000 297 7.1678 0.00000 298 7.2442 0.00000 299 7.2580 0.00000 300 7.3072 0.00000 301 7.3578 0.00000 302 7.4946 0.00000 303 7.5228 0.00000 304 7.5446 0.00000 305 7.6009 0.00000 306 7.6337 0.00000 307 7.6361 0.00000 308 7.6727 0.00000 309 7.6847 0.00000 310 7.6931 0.00000 311 7.7709 0.00000 312 7.7754 0.00000 313 7.7831 0.00000 314 7.8308 0.00000 315 7.8341 0.00000 316 7.8787 0.00000 317 7.9144 0.00000 318 7.9149 0.00000 319 7.9184 0.00000 320 8.0215 0.00000 321 8.0277 0.00000 322 8.0575 0.00000 323 8.1655 0.00000 324 8.2043 0.00000 325 8.2123 0.00000 326 8.2274 0.00000 327 8.2473 0.00000 328 8.2640 0.00000 329 8.3604 0.00000 330 8.3841 0.00000 331 8.4014 0.00000 332 8.4471 0.00000 333 8.4703 0.00000 334 8.5023 0.00000 335 8.5038 0.00000 336 8.5090 0.00000 337 8.5557 0.00000 338 8.5566 0.00000 339 8.6128 0.00000 340 8.6246 0.00000 341 8.6653 0.00000 342 8.6685 0.00000 343 8.6974 0.00000 344 8.8030 0.00000 345 8.8034 0.00000 346 8.8070 0.00000 347 8.8193 0.00000 348 8.8390 0.00000 349 8.8755 0.00000 350 8.9566 0.00000 351 8.9774 0.00000 352 8.9803 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2563 2.00000 2 -28.2563 2.00000 3 -27.8942 2.00000 4 -27.8941 2.00000 5 -27.8144 2.00000 6 -27.8144 2.00000 7 -27.8083 2.00000 8 -27.8082 2.00000 9 -23.5751 2.00000 10 -23.5665 2.00000 11 -23.5101 2.00000 12 -23.5072 2.00000 13 -23.2790 2.00000 14 -23.2734 2.00000 15 -23.2191 2.00000 16 -23.2147 2.00000 17 -20.1285 2.00000 18 -20.0954 2.00000 19 -20.0761 2.00000 20 -20.0268 2.00000 21 -19.9571 2.00000 22 -19.9438 2.00000 23 -19.9224 2.00000 24 -19.9224 2.00000 25 -19.8712 2.00000 26 -19.8637 2.00000 27 -19.8281 2.00000 28 -19.8253 2.00000 29 -19.7481 2.00000 30 -19.7452 2.00000 31 -19.7143 2.00000 32 -19.7114 2.00000 33 -19.6954 2.00000 34 -19.6882 2.00000 35 -19.6844 2.00000 36 -19.6557 2.00000 37 -19.4360 2.00000 38 -19.4132 2.00000 39 -19.3906 2.00000 40 -19.3877 2.00000 41 -19.3418 2.00000 42 -19.3405 2.00000 43 -19.3206 2.00000 44 -19.3171 2.00000 45 -19.2992 2.00000 46 -19.2938 2.00000 47 -19.2483 2.00000 48 -19.2363 2.00000 49 -19.2196 2.00000 50 -19.1789 2.00000 51 -19.1221 2.00000 52 -19.1061 2.00000 53 -19.0996 2.00000 54 -19.0880 2.00000 55 -19.0408 2.00000 56 -19.0404 2.00000 57 -19.0387 2.00000 58 -19.0223 2.00000 59 -18.9863 2.00000 60 -18.9644 2.00000 61 -18.9299 2.00000 62 -18.9048 2.00000 63 -13.5528 2.00000 64 -13.5523 2.00000 65 -13.0092 2.00000 66 -13.0041 2.00000 67 -12.9300 2.00000 68 -12.9290 2.00000 69 -12.8750 2.00000 70 -12.8705 2.00000 71 -11.7572 2.00000 72 -11.7557 2.00000 73 -11.7552 2.00000 74 -11.7546 2.00000 75 -11.7331 2.00000 76 -11.7325 2.00000 77 -11.4293 2.00000 78 -11.4240 2.00000 79 -11.4005 2.00000 80 -11.4000 2.00000 81 -11.3944 2.00000 82 -11.3928 2.00000 83 -11.3810 2.00000 84 -11.3804 2.00000 85 -11.3555 2.00000 86 -11.3537 2.00000 87 -11.3282 2.00000 88 -11.3238 2.00000 89 -11.3007 2.00000 90 -11.2994 2.00000 91 -11.2988 2.00000 92 -11.2965 2.00000 93 -11.2870 2.00000 94 -11.2842 2.00000 95 -9.5808 2.00000 96 -9.3969 2.00000 97 -9.3731 2.00000 98 -9.2991 2.00000 99 -9.2046 2.00000 100 -9.1000 2.00000 101 -9.0841 2.00000 102 -8.9251 2.00000 103 -8.1236 2.00000 104 -8.1074 2.00000 105 -8.0307 2.00000 106 -7.8921 2.00000 107 -7.8808 2.00000 108 -7.8649 2.00000 109 -7.8159 2.00000 110 -7.7832 2.00000 111 -7.7648 2.00000 112 -7.6973 2.00000 113 -7.6876 2.00000 114 -7.6529 2.00000 115 -7.6296 2.00000 116 -7.5921 2.00000 117 -7.5861 2.00000 118 -7.5357 2.00000 119 -7.4837 2.00000 120 -7.4820 2.00000 121 -7.4510 2.00000 122 -7.3412 2.00000 123 -7.3314 2.00000 124 -7.2505 2.00000 125 -7.2273 2.00000 126 -7.1356 2.00000 127 -7.0536 2.00000 128 -7.0343 2.00000 129 -6.8915 2.00000 130 -6.8911 2.00000 131 -6.8416 2.00000 132 -6.8023 2.00000 133 -6.7315 2.00000 134 -6.7263 2.00000 135 -6.7009 2.00000 136 -6.6716 2.00000 137 -6.5584 2.00000 138 -6.5246 2.00000 139 -6.4927 2.00000 140 -6.4586 2.00000 141 -6.4416 2.00000 142 -6.3296 2.00000 143 -6.3278 2.00000 144 -6.2980 2.00000 145 -6.1136 2.00000 146 -6.1022 2.00000 147 -5.9176 2.00000 148 -5.8793 2.00000 149 -5.5364 2.00000 150 -5.4703 2.00000 151 -5.3379 2.00000 152 -5.3175 2.00000 153 -5.1581 2.00000 154 -5.0840 2.00000 155 -5.0434 2.00000 156 -5.0112 2.00000 157 -4.9926 2.00000 158 -4.8388 2.00000 159 -4.7592 2.00000 160 -4.7263 2.00000 161 -4.7123 2.00000 162 -4.6751 2.00000 163 -4.6386 2.00000 164 -4.5404 2.00000 165 -4.4941 2.00000 166 -4.4598 2.00000 167 -4.4268 2.00000 168 -4.3990 2.00000 169 -3.9481 2.00000 170 -3.9353 2.00000 171 -3.8871 2.00000 172 -3.7852 2.00000 173 -3.7542 2.00000 174 -3.7326 2.00000 175 -3.6485 2.00000 176 -3.6334 2.00000 177 -3.5566 2.00000 178 -3.4949 2.00000 179 -3.4888 2.00000 180 -3.4741 2.00000 181 -3.4709 2.00000 182 -3.4009 2.00000 183 -3.3719 2.00000 184 -3.3719 2.00000 185 -3.3448 2.00000 186 -3.3369 2.00000 187 -3.3012 2.00000 188 -3.2879 2.00000 189 -3.2875 2.00000 190 -3.2433 2.00000 191 -3.2299 2.00000 192 -3.2108 2.00000 193 -3.1807 2.00000 194 -3.1248 2.00000 195 -3.1039 2.00000 196 -3.0693 2.00000 197 -3.0450 2.00000 198 -3.0318 2.00000 199 -2.9717 2.00000 200 -2.9452 2.00000 201 -2.9005 2.00000 202 -2.8243 2.00000 203 -2.8133 2.00000 204 -2.8012 2.00000 205 -2.7853 2.00000 206 -2.7785 2.00000 207 -2.7112 2.00000 208 -2.6968 2.00000 209 -2.5685 2.00000 210 -2.5530 2.00000 211 -2.4725 2.00000 212 -2.4314 2.00000 213 -2.4200 2.00000 214 -2.4025 2.00000 215 -2.3701 2.00000 216 -2.3626 2.00000 217 -2.3235 2.00000 218 -2.2010 2.00000 219 -2.1944 2.00000 220 -2.1726 2.00000 221 -2.1220 2.00000 222 -2.1099 2.00000 223 -2.0597 2.00000 224 -1.9801 2.00000 225 -1.9599 2.00000 226 -1.9574 2.00000 227 -1.9560 2.00000 228 -1.9471 2.00000 229 -1.6989 2.00000 230 -1.6858 2.00000 231 -1.6848 2.00000 232 -1.6812 2.00000 233 -1.6684 2.00000 234 -1.6538 2.00000 235 -1.6024 2.00000 236 -1.5898 2.00000 237 -1.4953 2.00000 238 -1.4574 2.00000 239 -1.4491 2.00000 240 -1.3756 2.00000 241 -1.3564 2.00000 242 -1.3357 2.00000 243 -1.3287 2.00000 244 -1.3103 2.00000 245 -1.2957 2.00000 246 -1.2714 2.00000 247 -1.2358 2.00000 248 -1.2298 2.00000 249 -1.2169 2.00000 250 -1.1767 2.00000 251 -1.1690 2.00000 252 -1.1368 2.00000 253 -1.1335 2.00000 254 -1.1164 2.00000 255 -1.1059 2.00000 256 -1.0909 2.00000 257 -1.0790 2.00000 258 -1.0728 2.00000 259 -1.0706 2.00000 260 -1.0326 2.00000 261 -1.0317 2.00000 262 -1.0238 2.00000 263 -1.0004 2.00000 264 -0.9957 2.00000 265 -0.9897 2.00000 266 -0.9860 2.00000 267 -0.9398 2.00000 268 -0.9303 2.00000 269 -0.9290 2.00000 270 -0.8885 2.00000 271 -0.8779 2.00000 272 -0.8404 2.00000 273 -0.8334 2.00000 274 -0.8290 2.00000 275 -0.7592 2.00000 276 -0.7311 2.00000 277 -0.7226 2.00000 278 -0.7210 2.00000 279 -0.5335 2.00000 280 -0.5124 2.00000 281 4.9807 0.00000 282 5.2055 0.00000 283 5.9486 0.00000 284 5.9777 0.00000 285 6.0711 0.00000 286 6.1886 0.00000 287 6.3175 0.00000 288 6.5307 0.00000 289 6.5322 0.00000 290 6.5948 0.00000 291 6.7992 0.00000 292 6.8144 0.00000 293 6.8513 0.00000 294 6.9301 0.00000 295 7.0617 0.00000 296 7.0942 0.00000 297 7.1368 0.00000 298 7.1849 0.00000 299 7.1904 0.00000 300 7.3410 0.00000 301 7.3744 0.00000 302 7.4254 0.00000 303 7.4763 0.00000 304 7.5368 0.00000 305 7.5846 0.00000 306 7.5969 0.00000 307 7.6429 0.00000 308 7.6534 0.00000 309 7.7373 0.00000 310 7.8081 0.00000 311 7.8119 0.00000 312 7.8348 0.00000 313 7.8366 0.00000 314 7.8535 0.00000 315 7.8752 0.00000 316 7.9204 0.00000 317 7.9919 0.00000 318 8.0349 0.00000 319 8.0446 0.00000 320 8.0792 0.00000 321 8.1272 0.00000 322 8.1538 0.00000 323 8.1699 0.00000 324 8.1784 0.00000 325 8.2728 0.00000 326 8.2801 0.00000 327 8.2874 0.00000 328 8.3460 0.00000 329 8.3521 0.00000 330 8.3621 0.00000 331 8.3685 0.00000 332 8.4851 0.00000 333 8.5193 0.00000 334 8.5204 0.00000 335 8.5474 0.00000 336 8.5827 0.00000 337 8.5873 0.00000 338 8.6414 0.00000 339 8.6478 0.00000 340 8.6705 0.00000 341 8.6766 0.00000 342 8.7203 0.00000 343 8.7259 0.00000 344 8.7450 0.00000 345 8.8373 0.00000 346 8.8549 0.00000 347 8.8570 0.00000 348 8.8818 0.00000 349 8.9132 0.00000 350 8.9150 0.00000 351 8.9890 0.00000 352 8.9999 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2563 2.00000 2 -28.2563 2.00000 3 -27.8941 2.00000 4 -27.8941 2.00000 5 -27.8144 2.00000 6 -27.8144 2.00000 7 -27.8083 2.00000 8 -27.8083 2.00000 9 -23.5744 2.00000 10 -23.5673 2.00000 11 -23.5108 2.00000 12 -23.5064 2.00000 13 -23.2795 2.00000 14 -23.2730 2.00000 15 -23.2187 2.00000 16 -23.2151 2.00000 17 -20.1282 2.00000 18 -20.0953 2.00000 19 -20.0764 2.00000 20 -20.0270 2.00000 21 -19.9547 2.00000 22 -19.9426 2.00000 23 -19.9246 2.00000 24 -19.9243 2.00000 25 -19.8688 2.00000 26 -19.8638 2.00000 27 -19.8279 2.00000 28 -19.8275 2.00000 29 -19.7468 2.00000 30 -19.7467 2.00000 31 -19.7172 2.00000 32 -19.7086 2.00000 33 -19.6924 2.00000 34 -19.6885 2.00000 35 -19.6867 2.00000 36 -19.6552 2.00000 37 -19.4340 2.00000 38 -19.4133 2.00000 39 -19.3931 2.00000 40 -19.3880 2.00000 41 -19.3459 2.00000 42 -19.3362 2.00000 43 -19.3192 2.00000 44 -19.3189 2.00000 45 -19.2990 2.00000 46 -19.2930 2.00000 47 -19.2543 2.00000 48 -19.2318 2.00000 49 -19.2123 2.00000 50 -19.1844 2.00000 51 -19.1227 2.00000 52 -19.1057 2.00000 53 -19.1001 2.00000 54 -19.0874 2.00000 55 -19.0418 2.00000 56 -19.0396 2.00000 57 -19.0390 2.00000 58 -19.0215 2.00000 59 -18.9863 2.00000 60 -18.9643 2.00000 61 -18.9298 2.00000 62 -18.9051 2.00000 63 -13.5527 2.00000 64 -13.5525 2.00000 65 -13.0069 2.00000 66 -13.0065 2.00000 67 -12.9297 2.00000 68 -12.9293 2.00000 69 -12.8727 2.00000 70 -12.8726 2.00000 71 -11.7569 2.00000 72 -11.7563 2.00000 73 -11.7551 2.00000 74 -11.7547 2.00000 75 -11.7329 2.00000 76 -11.7327 2.00000 77 -11.4271 2.00000 78 -11.4270 2.00000 79 -11.4011 2.00000 80 -11.4009 2.00000 81 -11.3912 2.00000 82 -11.3910 2.00000 83 -11.3828 2.00000 84 -11.3822 2.00000 85 -11.3544 2.00000 86 -11.3543 2.00000 87 -11.3260 2.00000 88 -11.3259 2.00000 89 -11.2999 2.00000 90 -11.2996 2.00000 91 -11.2984 2.00000 92 -11.2982 2.00000 93 -11.2855 2.00000 94 -11.2854 2.00000 95 -9.5806 2.00000 96 -9.3965 2.00000 97 -9.3724 2.00000 98 -9.2920 2.00000 99 -9.2062 2.00000 100 -9.1088 2.00000 101 -9.0866 2.00000 102 -8.9201 2.00000 103 -8.1236 2.00000 104 -8.1056 2.00000 105 -8.0327 2.00000 106 -7.8982 2.00000 107 -7.8878 2.00000 108 -7.8406 2.00000 109 -7.8169 2.00000 110 -7.7814 2.00000 111 -7.7594 2.00000 112 -7.7456 2.00000 113 -7.7022 2.00000 114 -7.6195 2.00000 115 -7.6067 2.00000 116 -7.5833 2.00000 117 -7.5775 2.00000 118 -7.5610 2.00000 119 -7.4881 2.00000 120 -7.4715 2.00000 121 -7.4413 2.00000 122 -7.3433 2.00000 123 -7.3429 2.00000 124 -7.2488 2.00000 125 -7.2398 2.00000 126 -7.1274 2.00000 127 -7.0550 2.00000 128 -7.0314 2.00000 129 -6.9091 2.00000 130 -6.8757 2.00000 131 -6.8406 2.00000 132 -6.8124 2.00000 133 -6.7357 2.00000 134 -6.7066 2.00000 135 -6.7064 2.00000 136 -6.6958 2.00000 137 -6.5449 2.00000 138 -6.4979 2.00000 139 -6.4874 2.00000 140 -6.4808 2.00000 141 -6.4378 2.00000 142 -6.3280 2.00000 143 -6.3186 2.00000 144 -6.3157 2.00000 145 -6.1136 2.00000 146 -6.1006 2.00000 147 -5.9081 2.00000 148 -5.8898 2.00000 149 -5.5139 2.00000 150 -5.4797 2.00000 151 -5.3426 2.00000 152 -5.3356 2.00000 153 -5.1220 2.00000 154 -5.1191 2.00000 155 -5.0564 2.00000 156 -5.0129 2.00000 157 -4.9188 2.00000 158 -4.9025 2.00000 159 -4.7328 2.00000 160 -4.7174 2.00000 161 -4.7129 2.00000 162 -4.6889 2.00000 163 -4.6003 2.00000 164 -4.5918 2.00000 165 -4.4942 2.00000 166 -4.4648 2.00000 167 -4.4312 2.00000 168 -4.3946 2.00000 169 -3.9524 2.00000 170 -3.9433 2.00000 171 -3.8761 2.00000 172 -3.7670 2.00000 173 -3.7550 2.00000 174 -3.7415 2.00000 175 -3.6553 2.00000 176 -3.6228 2.00000 177 -3.5431 2.00000 178 -3.5012 2.00000 179 -3.4938 2.00000 180 -3.4859 2.00000 181 -3.4832 2.00000 182 -3.3881 2.00000 183 -3.3791 2.00000 184 -3.3708 2.00000 185 -3.3507 2.00000 186 -3.3207 2.00000 187 -3.3197 2.00000 188 -3.2863 2.00000 189 -3.2643 2.00000 190 -3.2416 2.00000 191 -3.2274 2.00000 192 -3.2030 2.00000 193 -3.1928 2.00000 194 -3.1001 2.00000 195 -3.0973 2.00000 196 -3.0861 2.00000 197 -3.0332 2.00000 198 -3.0207 2.00000 199 -2.9532 2.00000 200 -2.9495 2.00000 201 -2.8955 2.00000 202 -2.8889 2.00000 203 -2.8196 2.00000 204 -2.8036 2.00000 205 -2.7836 2.00000 206 -2.7583 2.00000 207 -2.7164 2.00000 208 -2.7057 2.00000 209 -2.5618 2.00000 210 -2.5328 2.00000 211 -2.4680 2.00000 212 -2.4381 2.00000 213 -2.4133 2.00000 214 -2.4058 2.00000 215 -2.3751 2.00000 216 -2.3511 2.00000 217 -2.3311 2.00000 218 -2.2247 2.00000 219 -2.2058 2.00000 220 -2.1481 2.00000 221 -2.1140 2.00000 222 -2.1137 2.00000 223 -2.0659 2.00000 224 -1.9762 2.00000 225 -1.9745 2.00000 226 -1.9688 2.00000 227 -1.9610 2.00000 228 -1.9387 2.00000 229 -1.7059 2.00000 230 -1.6824 2.00000 231 -1.6754 2.00000 232 -1.6748 2.00000 233 -1.6693 2.00000 234 -1.6483 2.00000 235 -1.6088 2.00000 236 -1.5755 2.00000 237 -1.5047 2.00000 238 -1.4559 2.00000 239 -1.4508 2.00000 240 -1.3764 2.00000 241 -1.3581 2.00000 242 -1.3386 2.00000 243 -1.3244 2.00000 244 -1.3095 2.00000 245 -1.2899 2.00000 246 -1.2713 2.00000 247 -1.2654 2.00000 248 -1.2220 2.00000 249 -1.2013 2.00000 250 -1.1799 2.00000 251 -1.1644 2.00000 252 -1.1558 2.00000 253 -1.1436 2.00000 254 -1.1319 2.00000 255 -1.1239 2.00000 256 -1.0839 2.00000 257 -1.0750 2.00000 258 -1.0491 2.00000 259 -1.0380 2.00000 260 -1.0345 2.00000 261 -1.0076 2.00000 262 -1.0052 2.00000 263 -0.9948 2.00000 264 -0.9937 2.00000 265 -0.9886 2.00000 266 -0.9719 2.00000 267 -0.9718 2.00000 268 -0.9517 2.00000 269 -0.9145 2.00000 270 -0.8975 2.00000 271 -0.8712 2.00000 272 -0.8682 2.00000 273 -0.8310 2.00000 274 -0.8290 2.00000 275 -0.7885 2.00000 276 -0.7395 2.00000 277 -0.7240 2.00000 278 -0.6746 2.00000 279 -0.5354 2.00000 280 -0.5262 2.00000 281 5.1538 0.00000 282 5.4577 0.00000 283 5.5201 0.00000 284 5.6042 0.00000 285 6.1260 0.00000 286 6.1876 0.00000 287 6.3633 0.00000 288 6.5008 0.00000 289 6.5186 0.00000 290 6.6521 0.00000 291 6.8358 0.00000 292 6.8551 0.00000 293 6.9583 0.00000 294 7.0925 0.00000 295 7.1047 0.00000 296 7.1315 0.00000 297 7.1695 0.00000 298 7.2532 0.00000 299 7.2743 0.00000 300 7.2933 0.00000 301 7.3920 0.00000 302 7.4170 0.00000 303 7.4295 0.00000 304 7.5636 0.00000 305 7.5759 0.00000 306 7.5993 0.00000 307 7.6510 0.00000 308 7.6681 0.00000 309 7.6848 0.00000 310 7.7235 0.00000 311 7.7884 0.00000 312 7.8242 0.00000 313 7.8266 0.00000 314 7.8639 0.00000 315 7.9038 0.00000 316 7.9375 0.00000 317 7.9582 0.00000 318 7.9741 0.00000 319 8.0359 0.00000 320 8.0545 0.00000 321 8.0954 0.00000 322 8.1578 0.00000 323 8.1936 0.00000 324 8.2013 0.00000 325 8.2301 0.00000 326 8.2465 0.00000 327 8.2842 0.00000 328 8.2939 0.00000 329 8.3453 0.00000 330 8.3732 0.00000 331 8.3990 0.00000 332 8.4046 0.00000 333 8.4160 0.00000 334 8.4979 0.00000 335 8.5256 0.00000 336 8.5643 0.00000 337 8.5890 0.00000 338 8.6012 0.00000 339 8.6156 0.00000 340 8.6870 0.00000 341 8.7100 0.00000 342 8.7479 0.00000 343 8.7874 0.00000 344 8.8282 0.00000 345 8.8407 0.00000 346 8.8687 0.00000 347 8.8972 0.00000 348 8.9120 0.00000 349 8.9243 0.00000 350 8.9592 0.00000 351 8.9965 0.00000 352 9.0243 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2563 2.00000 2 -28.2563 2.00000 3 -27.8942 2.00000 4 -27.8941 2.00000 5 -27.8144 2.00000 6 -27.8144 2.00000 7 -27.8083 2.00000 8 -27.8082 2.00000 9 -23.5737 2.00000 10 -23.5680 2.00000 11 -23.5116 2.00000 12 -23.5057 2.00000 13 -23.2799 2.00000 14 -23.2726 2.00000 15 -23.2183 2.00000 16 -23.2155 2.00000 17 -20.1284 2.00000 18 -20.0955 2.00000 19 -20.0761 2.00000 20 -20.0261 2.00000 21 -19.9527 2.00000 22 -19.9436 2.00000 23 -19.9292 2.00000 24 -19.9230 2.00000 25 -19.8658 2.00000 26 -19.8640 2.00000 27 -19.8292 2.00000 28 -19.8278 2.00000 29 -19.7483 2.00000 30 -19.7454 2.00000 31 -19.7190 2.00000 32 -19.7060 2.00000 33 -19.6912 2.00000 34 -19.6904 2.00000 35 -19.6873 2.00000 36 -19.6545 2.00000 37 -19.4320 2.00000 38 -19.4134 2.00000 39 -19.3952 2.00000 40 -19.3882 2.00000 41 -19.3505 2.00000 42 -19.3321 2.00000 43 -19.3212 2.00000 44 -19.3169 2.00000 45 -19.2989 2.00000 46 -19.2924 2.00000 47 -19.2600 2.00000 48 -19.2242 2.00000 49 -19.2095 2.00000 50 -19.1880 2.00000 51 -19.1233 2.00000 52 -19.1059 2.00000 53 -19.1006 2.00000 54 -19.0873 2.00000 55 -19.0427 2.00000 56 -19.0397 2.00000 57 -19.0386 2.00000 58 -19.0208 2.00000 59 -18.9863 2.00000 60 -18.9642 2.00000 61 -18.9298 2.00000 62 -18.9053 2.00000 63 -13.5530 2.00000 64 -13.5521 2.00000 65 -13.0088 2.00000 66 -13.0045 2.00000 67 -12.9303 2.00000 68 -12.9284 2.00000 69 -12.8751 2.00000 70 -12.8703 2.00000 71 -11.7578 2.00000 72 -11.7552 2.00000 73 -11.7551 2.00000 74 -11.7549 2.00000 75 -11.7330 2.00000 76 -11.7327 2.00000 77 -11.4292 2.00000 78 -11.4242 2.00000 79 -11.4009 2.00000 80 -11.3997 2.00000 81 -11.3949 2.00000 82 -11.3923 2.00000 83 -11.3814 2.00000 84 -11.3805 2.00000 85 -11.3552 2.00000 86 -11.3544 2.00000 87 -11.3285 2.00000 88 -11.3234 2.00000 89 -11.3009 2.00000 90 -11.3000 2.00000 91 -11.2984 2.00000 92 -11.2962 2.00000 93 -11.2870 2.00000 94 -11.2841 2.00000 95 -9.5801 2.00000 96 -9.3959 2.00000 97 -9.3715 2.00000 98 -9.2842 2.00000 99 -9.2099 2.00000 100 -9.1123 2.00000 101 -9.0935 2.00000 102 -8.9152 2.00000 103 -8.1248 2.00000 104 -8.1045 2.00000 105 -8.0338 2.00000 106 -7.9090 2.00000 107 -7.8739 2.00000 108 -7.8424 2.00000 109 -7.8158 2.00000 110 -7.7964 2.00000 111 -7.7744 2.00000 112 -7.7059 2.00000 113 -7.6917 2.00000 114 -7.6503 2.00000 115 -7.6190 2.00000 116 -7.5801 2.00000 117 -7.5765 2.00000 118 -7.5237 2.00000 119 -7.4900 2.00000 120 -7.4751 2.00000 121 -7.4403 2.00000 122 -7.3652 2.00000 123 -7.3385 2.00000 124 -7.2678 2.00000 125 -7.2241 2.00000 126 -7.1187 2.00000 127 -7.0549 2.00000 128 -7.0181 2.00000 129 -6.9100 2.00000 130 -6.8995 2.00000 131 -6.8338 2.00000 132 -6.7780 2.00000 133 -6.7716 2.00000 134 -6.7613 2.00000 135 -6.6919 2.00000 136 -6.6662 2.00000 137 -6.5239 2.00000 138 -6.4958 2.00000 139 -6.4878 2.00000 140 -6.4855 2.00000 141 -6.4371 2.00000 142 -6.3414 2.00000 143 -6.3269 2.00000 144 -6.2978 2.00000 145 -6.1267 2.00000 146 -6.0840 2.00000 147 -5.9020 2.00000 148 -5.9014 2.00000 149 -5.5319 2.00000 150 -5.4224 2.00000 151 -5.3778 2.00000 152 -5.3326 2.00000 153 -5.1417 2.00000 154 -5.1064 2.00000 155 -5.0580 2.00000 156 -5.0061 2.00000 157 -4.9796 2.00000 158 -4.8351 2.00000 159 -4.7311 2.00000 160 -4.7114 2.00000 161 -4.7114 2.00000 162 -4.6972 2.00000 163 -4.6398 2.00000 164 -4.5738 2.00000 165 -4.4874 2.00000 166 -4.4723 2.00000 167 -4.4266 2.00000 168 -4.4002 2.00000 169 -3.9530 2.00000 170 -3.9359 2.00000 171 -3.8914 2.00000 172 -3.7756 2.00000 173 -3.7606 2.00000 174 -3.7147 2.00000 175 -3.6413 2.00000 176 -3.6101 2.00000 177 -3.5304 2.00000 178 -3.5247 2.00000 179 -3.5074 2.00000 180 -3.4895 2.00000 181 -3.4621 2.00000 182 -3.4238 2.00000 183 -3.3867 2.00000 184 -3.3560 2.00000 185 -3.3180 2.00000 186 -3.3149 2.00000 187 -3.3127 2.00000 188 -3.2786 2.00000 189 -3.2687 2.00000 190 -3.2425 2.00000 191 -3.2388 2.00000 192 -3.1994 2.00000 193 -3.1936 2.00000 194 -3.1241 2.00000 195 -3.1120 2.00000 196 -3.0980 2.00000 197 -3.0299 2.00000 198 -2.9970 2.00000 199 -2.9662 2.00000 200 -2.9356 2.00000 201 -2.8848 2.00000 202 -2.8808 2.00000 203 -2.8322 2.00000 204 -2.8077 2.00000 205 -2.7846 2.00000 206 -2.7385 2.00000 207 -2.7128 2.00000 208 -2.6994 2.00000 209 -2.5976 2.00000 210 -2.5157 2.00000 211 -2.4577 2.00000 212 -2.4521 2.00000 213 -2.4151 2.00000 214 -2.3843 2.00000 215 -2.3838 2.00000 216 -2.3544 2.00000 217 -2.3325 2.00000 218 -2.2151 2.00000 219 -2.1956 2.00000 220 -2.1609 2.00000 221 -2.1232 2.00000 222 -2.1228 2.00000 223 -2.0682 2.00000 224 -2.0002 2.00000 225 -1.9674 2.00000 226 -1.9584 2.00000 227 -1.9544 2.00000 228 -1.9541 2.00000 229 -1.7026 2.00000 230 -1.6890 2.00000 231 -1.6714 2.00000 232 -1.6695 2.00000 233 -1.6584 2.00000 234 -1.6507 2.00000 235 -1.6004 2.00000 236 -1.5746 2.00000 237 -1.4929 2.00000 238 -1.4613 2.00000 239 -1.4478 2.00000 240 -1.4077 2.00000 241 -1.3558 2.00000 242 -1.3435 2.00000 243 -1.3319 2.00000 244 -1.3302 2.00000 245 -1.3077 2.00000 246 -1.2863 2.00000 247 -1.2313 2.00000 248 -1.2293 2.00000 249 -1.1811 2.00000 250 -1.1740 2.00000 251 -1.1708 2.00000 252 -1.1529 2.00000 253 -1.1253 2.00000 254 -1.0962 2.00000 255 -1.0924 2.00000 256 -1.0824 2.00000 257 -1.0746 2.00000 258 -1.0740 2.00000 259 -1.0655 2.00000 260 -1.0470 2.00000 261 -1.0208 2.00000 262 -1.0113 2.00000 263 -0.9993 2.00000 264 -0.9937 2.00000 265 -0.9876 2.00000 266 -0.9659 2.00000 267 -0.9489 2.00000 268 -0.9286 2.00000 269 -0.9160 2.00000 270 -0.8978 2.00000 271 -0.8861 2.00000 272 -0.8688 2.00000 273 -0.8311 2.00000 274 -0.8270 2.00000 275 -0.8020 2.00000 276 -0.7485 2.00000 277 -0.7179 2.00000 278 -0.6817 2.00000 279 -0.5259 2.00000 280 -0.5250 2.00000 281 5.2424 0.00000 282 5.4702 0.00000 283 5.6811 0.00000 284 5.7160 0.00000 285 5.7935 0.00000 286 5.9351 0.00000 287 6.1058 0.00000 288 6.4383 0.00000 289 6.7413 0.00000 290 6.7623 0.00000 291 6.9010 0.00000 292 7.0069 0.00000 293 7.0184 0.00000 294 7.0794 0.00000 295 7.1058 0.00000 296 7.1580 0.00000 297 7.1874 0.00000 298 7.2180 0.00000 299 7.2588 0.00000 300 7.3484 0.00000 301 7.3994 0.00000 302 7.4827 0.00000 303 7.5300 0.00000 304 7.5340 0.00000 305 7.5553 0.00000 306 7.6256 0.00000 307 7.6619 0.00000 308 7.6718 0.00000 309 7.6846 0.00000 310 7.7711 0.00000 311 7.7839 0.00000 312 7.8021 0.00000 313 7.8027 0.00000 314 7.8712 0.00000 315 7.8952 0.00000 316 7.9218 0.00000 317 7.9579 0.00000 318 7.9798 0.00000 319 8.0109 0.00000 320 8.0365 0.00000 321 8.0595 0.00000 322 8.0956 0.00000 323 8.1254 0.00000 324 8.1838 0.00000 325 8.1867 0.00000 326 8.2164 0.00000 327 8.2328 0.00000 328 8.2995 0.00000 329 8.3549 0.00000 330 8.3883 0.00000 331 8.3914 0.00000 332 8.4330 0.00000 333 8.4766 0.00000 334 8.5177 0.00000 335 8.5242 0.00000 336 8.5640 0.00000 337 8.6045 0.00000 338 8.6086 0.00000 339 8.6210 0.00000 340 8.6275 0.00000 341 8.6876 0.00000 342 8.7038 0.00000 343 8.7161 0.00000 344 8.8108 0.00000 345 8.8145 0.00000 346 8.9089 0.00000 347 8.9269 0.00000 348 8.9509 0.00000 349 8.9842 0.00000 350 8.9935 0.00000 351 9.0160 0.00000 352 9.0245 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.089 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.089 -2.119 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.798 -0.000 -0.000 -16.550 -0.000 -0.000 -0.001 -0.001 -0.000 -16.800 0.000 -0.000 -16.552 0.000 -0.001 -0.001 -0.000 0.000 -16.799 -0.000 0.000 -16.550 -0.000 -0.000 -16.550 -0.000 -0.000 -16.298 -0.000 -0.000 -0.001 -0.001 -0.000 -16.552 0.000 -0.000 -16.300 0.000 -0.001 -0.001 -0.000 0.000 -16.550 -0.000 0.000 -16.298 -0.000 -0.000 -0.002 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.012 -0.020 0.000 0.013 0.020 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.069 0.004 0.000 -0.060 0.007 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.178 0.000 0.000 -1.179 0.000 0.000 0.030 0.006 0.000 0.000 0.000 -0.012 0.069 0.000 3.045 -0.048 0.000 -1.073 0.047 0.000 0.000 0.029 -0.014 -0.005 -0.020 0.004 0.000 -0.048 3.237 0.000 0.047 -1.242 0.000 0.000 -0.015 -0.010 -0.011 0.000 0.000 -1.179 0.000 0.000 1.192 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.013 -0.060 0.000 -1.073 0.047 0.000 1.112 -0.046 0.000 0.000 -0.023 0.014 0.004 0.020 0.007 0.000 0.047 -1.242 0.000 -0.046 1.258 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.029 -0.015 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.014 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2907997 Edisp (eV): -12.29942 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.90919 1126.90919 1126.90919 Ewald -5131.26708 -8220.36196 -7129.34659 0.00000 -0.00013 385.80112 Hartree 6068.28907 3983.23647 4422.22655 -0.00000 -0.00000 270.44039 E(xc) -2508.49179 -2513.29394 -2509.54186 0.00003 0.00000 1.11240 Local -9189.77225 -4238.87086 -5549.40615 0.00026 0.00003 -639.25143 n-local -683.52748 -693.03413 -683.01088 0.00273 -0.00306 -2.36043 augment 156.71040 170.68713 155.61218 -0.00025 0.00010 -0.41060 Kinetic 10175.19713 10399.69784 10180.55339 0.06521 -0.00076 -15.75524 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99165 -15.00030 -13.64226 0.00000 -0.00000 0.45065 ------------------------------------------------------------------------------------- Total 0.05553 -0.03055 0.35357 0.00000 0.00000 0.02685 in kB 0.05806 -0.03195 0.36970 0.00000 0.00000 0.02808 external pressure = 0.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.27 direct lattice vectors reciprocal lattice vectors 19.916928057 0.000000000 -0.226137925 0.050263829 -0.062250688 0.004869021 9.958464029 8.032039680 -0.113068962 0.000000000 0.124501377 0.000000000 -0.928863775 0.000000000 9.588837384 0.001185395 0.000000000 0.104402758 length of vectors 19.918211807 12.794430500 9.633721518 0.080158020 0.124501377 0.104409487 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.166E-06 0.548E+02 0.125E+03 -.103E-04 -.552E+02 0.450E+00 0.000E+00 0.363E+00 -.415E-02 0.914E-07 -.127E-02 0.125E+03 -.166E-06 -.548E+02 -.125E+03 0.103E-04 0.552E+02 -.450E+00 0.000E+00 -.363E+00 0.415E-02 -.914E-07 0.127E-02 -.141E+03 -.266E-05 0.609E+02 0.140E+03 0.195E-04 -.612E+02 0.591E+00 0.000E+00 0.260E+00 -.610E-03 -.101E-06 0.109E-02 0.141E+03 0.266E-05 -.609E+02 -.140E+03 -.195E-04 0.612E+02 -.591E+00 0.000E+00 -.260E+00 0.610E-03 0.101E-06 -.109E-02 -.352E+02 -.746E+02 -.640E+02 0.346E+02 0.740E+02 0.645E+02 0.548E+00 0.536E+00 -.391E+00 -.343E-02 0.343E-03 -.830E-03 0.352E+02 -.746E+02 0.640E+02 -.346E+02 0.740E+02 -.645E+02 -.548E+00 0.536E+00 0.391E+00 0.343E-02 0.342E-03 0.830E-03 0.352E+02 0.746E+02 0.640E+02 -.346E+02 -.740E+02 -.645E+02 -.548E+00 -.536E+00 0.391E+00 0.343E-02 -.343E-03 0.830E-03 -.352E+02 0.746E+02 -.640E+02 0.346E+02 -.740E+02 0.645E+02 0.548E+00 -.536E+00 -.391E+00 -.343E-02 -.342E-03 -.830E-03 -.776E-12 0.926E-14 -.220E-11 0.229E-12 0.381E-13 0.298E-12 0.168E-24 0.000E+00 0.000E+00 -.433E-13 -.103E-11 -.534E-13 -.348E-13 0.184E-13 0.214E-13 -.823E-13 0.178E-13 -.154E-13 0.646E-26 0.000E+00 -.103E-24 -.897E-13 0.611E-12 -.896E-12 0.841E-14 -.217E-13 -.476E-14 0.115E-12 0.998E-13 0.387E-13 0.310E-24 0.000E+00 0.000E+00 -.121E-11 -.165E-11 0.427E-12 0.101E-11 0.320E-11 0.228E-11 0.155E-12 -.116E-12 0.195E-12 0.595E-24 0.000E+00 0.414E-24 0.857E-12 0.930E-12 -.329E-13 -.128E+01 0.445E+00 0.131E+01 0.126E+01 -.275E+00 -.166E+01 0.197E-01 -.150E+00 0.354E+00 -.503E-04 0.213E-03 0.408E-03 0.128E+01 0.445E+00 -.131E+01 -.126E+01 -.275E+00 0.166E+01 -.197E-01 -.150E+00 -.354E+00 0.503E-04 0.213E-03 -.408E-03 0.128E+01 -.445E+00 -.131E+01 -.126E+01 0.275E+00 0.166E+01 -.197E-01 0.150E+00 -.354E+00 0.503E-04 -.213E-03 -.408E-03 -.128E+01 -.445E+00 0.131E+01 0.126E+01 0.275E+00 -.166E+01 0.197E-01 0.150E+00 0.354E+00 -.503E-04 -.213E-03 0.408E-03 -.536E+02 0.454E+01 -.542E+01 0.527E+02 -.650E+01 0.600E+01 0.932E+00 0.198E+01 -.594E+00 -.321E-02 0.614E-03 -.129E-02 0.536E+02 0.454E+01 0.542E+01 -.527E+02 -.650E+01 -.600E+01 -.932E+00 0.198E+01 0.594E+00 0.321E-02 0.614E-03 0.129E-02 0.536E+02 -.454E+01 0.542E+01 -.527E+02 0.650E+01 -.600E+01 -.932E+00 -.198E+01 0.594E+00 0.321E-02 -.614E-03 0.129E-02 -.536E+02 -.454E+01 -.542E+01 0.527E+02 0.650E+01 0.600E+01 0.932E+00 -.198E+01 -.594E+00 -.321E-02 -.614E-03 -.129E-02 0.521E+02 -.448E+01 0.120E+02 -.546E+02 0.603E+01 -.119E+02 0.252E+01 -.154E+01 -.216E-01 0.182E-02 0.105E-02 0.544E-03 -.521E+02 -.448E+01 -.120E+02 0.546E+02 0.603E+01 0.119E+02 -.252E+01 -.154E+01 0.216E-01 -.182E-02 0.105E-02 -.544E-03 -.521E+02 0.448E+01 -.120E+02 0.546E+02 -.603E+01 0.119E+02 -.252E+01 0.154E+01 0.216E-01 -.182E-02 -.105E-02 -.544E-03 0.521E+02 0.448E+01 0.120E+02 -.546E+02 -.603E+01 -.119E+02 0.252E+01 0.154E+01 -.216E-01 0.182E-02 -.105E-02 0.544E-03 0.120E+02 -.199E-06 -.559E+02 -.124E+02 0.105E-04 0.561E+02 0.372E+00 0.000E+00 -.226E+00 -.150E-02 -.775E-07 0.381E-02 -.120E+02 0.199E-06 0.559E+02 0.124E+02 -.105E-04 -.561E+02 -.372E+00 0.000E+00 0.226E+00 0.150E-02 0.775E-07 -.381E-02 0.375E+02 -.662E-07 0.751E+02 -.381E+02 0.772E-05 -.755E+02 0.587E+00 0.000E+00 0.443E+00 -.192E-02 -.638E-07 0.449E-02 -.375E+02 0.662E-07 -.751E+02 0.381E+02 -.772E-05 0.755E+02 -.587E+00 0.000E+00 -.443E+00 0.192E-02 0.638E-07 -.449E-02 0.216E+02 -.824E+02 0.308E+02 -.218E+02 0.826E+02 -.312E+02 0.224E+00 -.155E+00 0.402E+00 -.171E-02 0.118E-02 -.572E-05 -.216E+02 -.824E+02 -.308E+02 0.218E+02 0.826E+02 0.312E+02 -.224E+00 -.155E+00 -.402E+00 0.171E-02 0.118E-02 0.571E-05 -.216E+02 0.824E+02 -.308E+02 0.218E+02 -.826E+02 0.312E+02 -.224E+00 0.155E+00 -.402E+00 0.171E-02 -.118E-02 0.572E-05 0.216E+02 0.824E+02 0.308E+02 -.218E+02 -.826E+02 -.312E+02 0.224E+00 0.155E+00 0.402E+00 -.171E-02 -.118E-02 -.571E-05 0.239E+02 -.229E+03 0.999E+02 -.339E+02 0.264E+03 -.120E+03 0.999E+01 -.353E+02 0.202E+02 -.212E-02 0.305E-02 -.125E-02 -.239E+02 -.229E+03 -.999E+02 0.339E+02 0.264E+03 0.120E+03 -.999E+01 -.353E+02 -.202E+02 0.212E-02 0.305E-02 0.125E-02 -.239E+02 0.229E+03 -.999E+02 0.339E+02 -.264E+03 0.120E+03 -.999E+01 0.353E+02 -.202E+02 0.212E-02 -.305E-02 0.125E-02 0.239E+02 0.229E+03 0.999E+02 -.339E+02 -.264E+03 -.120E+03 0.999E+01 0.353E+02 0.202E+02 -.212E-02 -.305E-02 -.125E-02 0.108E+02 0.236E+03 0.113E+03 -.195E+02 -.271E+03 -.135E+03 0.877E+01 0.359E+02 0.223E+02 -.282E-02 0.957E-04 0.144E-02 -.108E+02 0.236E+03 -.113E+03 0.195E+02 -.271E+03 0.135E+03 -.877E+01 0.359E+02 -.223E+02 0.282E-02 0.957E-04 -.144E-02 -.108E+02 -.236E+03 -.113E+03 0.195E+02 0.271E+03 0.135E+03 -.877E+01 -.359E+02 -.223E+02 0.282E-02 -.957E-04 -.144E-02 0.108E+02 -.236E+03 0.113E+03 -.195E+02 0.271E+03 -.135E+03 0.877E+01 -.359E+02 0.223E+02 -.282E-02 -.957E-04 0.144E-02 0.359E+02 0.146E+02 -.234E+03 -.500E+02 -.167E+02 0.276E+03 0.142E+02 0.208E+01 -.411E+02 -.575E-03 0.116E-02 -.215E-02 -.359E+02 0.146E+02 0.234E+03 0.500E+02 -.167E+02 -.276E+03 -.142E+02 0.208E+01 0.411E+02 0.575E-03 0.116E-02 0.215E-02 -.359E+02 -.146E+02 0.234E+03 0.500E+02 0.167E+02 -.276E+03 -.142E+02 -.208E+01 0.411E+02 0.575E-03 -.116E-02 0.215E-02 0.359E+02 -.146E+02 -.234E+03 -.500E+02 0.167E+02 0.276E+03 0.142E+02 -.208E+01 -.411E+02 -.575E-03 -.116E-02 -.215E-02 -.121E+02 -.204E+03 0.983E+02 0.373E+01 0.238E+03 -.115E+03 0.841E+01 -.340E+02 0.162E+02 -.237E-02 0.642E-03 0.807E-04 0.121E+02 -.204E+03 -.983E+02 -.373E+01 0.238E+03 0.115E+03 -.841E+01 -.340E+02 -.162E+02 0.237E-02 0.642E-03 -.807E-04 0.121E+02 0.204E+03 -.983E+02 -.373E+01 -.238E+03 0.115E+03 -.841E+01 0.340E+02 -.162E+02 0.237E-02 -.642E-03 -.807E-04 -.121E+02 0.204E+03 0.983E+02 0.373E+01 -.238E+03 -.115E+03 0.841E+01 0.340E+02 0.162E+02 -.237E-02 -.642E-03 0.807E-04 0.681E+01 0.195E+03 0.103E+03 -.171E+02 -.227E+03 -.119E+03 0.104E+02 0.322E+02 0.161E+02 -.229E-02 -.332E-02 -.921E-03 -.681E+01 0.195E+03 -.103E+03 0.171E+02 -.227E+03 0.119E+03 -.104E+02 0.322E+02 -.161E+02 0.229E-02 -.332E-02 0.921E-03 -.681E+01 -.195E+03 -.103E+03 0.171E+02 0.227E+03 0.119E+03 -.104E+02 -.322E+02 -.161E+02 0.229E-02 0.332E-02 0.921E-03 0.681E+01 -.195E+03 0.103E+03 -.171E+02 0.227E+03 -.119E+03 0.104E+02 -.322E+02 0.161E+02 -.229E-02 0.332E-02 -.921E-03 0.252E+02 -.139E+02 -.225E+03 -.377E+02 0.156E+02 0.264E+03 0.126E+02 -.168E+01 -.388E+02 -.159E-02 0.792E-03 0.265E-02 -.252E+02 -.139E+02 0.225E+03 0.377E+02 0.156E+02 -.264E+03 -.126E+02 -.168E+01 0.388E+02 0.159E-02 0.792E-03 -.265E-02 -.252E+02 0.139E+02 0.225E+03 0.377E+02 -.156E+02 -.264E+03 -.126E+02 0.168E+01 0.388E+02 0.159E-02 -.792E-03 -.265E-02 0.252E+02 0.139E+02 -.225E+03 -.377E+02 -.156E+02 0.264E+03 0.126E+02 0.168E+01 -.388E+02 -.159E-02 -.792E-03 0.265E-02 -.247E+03 -.470E+02 -.122E+02 0.287E+03 0.533E+02 0.162E+02 -.403E+02 -.632E+01 -.402E+01 -.213E-02 -.325E-03 -.626E-07 0.247E+03 -.470E+02 0.122E+02 -.287E+03 0.533E+02 -.162E+02 0.403E+02 -.632E+01 0.402E+01 0.213E-02 -.325E-03 0.575E-07 0.247E+03 0.470E+02 0.122E+02 -.287E+03 -.533E+02 -.162E+02 0.403E+02 0.632E+01 0.402E+01 0.213E-02 0.325E-03 0.626E-07 -.247E+03 0.470E+02 -.122E+02 0.287E+03 -.533E+02 0.162E+02 -.403E+02 0.632E+01 -.402E+01 -.213E-02 0.325E-03 -.575E-07 -.279E+03 0.169E+02 -.236E+01 0.326E+03 -.185E+02 0.343E+01 -.469E+02 0.166E+01 -.111E+01 0.390E-02 0.146E-02 0.471E-03 0.279E+03 0.169E+02 0.236E+01 -.326E+03 -.185E+02 -.343E+01 0.469E+02 0.166E+01 0.111E+01 -.390E-02 0.146E-02 -.471E-03 0.279E+03 -.169E+02 0.236E+01 -.326E+03 0.185E+02 -.343E+01 0.469E+02 -.166E+01 0.111E+01 -.390E-02 -.146E-02 -.471E-03 -.279E+03 -.169E+02 -.236E+01 0.326E+03 0.185E+02 0.343E+01 -.469E+02 -.166E+01 -.111E+01 0.390E-02 -.146E-02 0.471E-03 -.131E+02 0.567E-05 -.124E+03 -.547E+00 0.207E-05 0.919E+02 0.137E+02 0.271E-19 0.325E+02 -.950E-02 0.599E-08 0.373E-02 0.131E+02 -.567E-05 0.124E+03 0.547E+00 -.207E-05 -.919E+02 -.137E+02 -.271E-19 -.325E+02 0.950E-02 -.599E-08 -.373E-02 0.750E+00 0.352E-05 -.110E+03 -.508E+01 -.391E-06 0.776E+02 0.433E+01 0.000E+00 0.329E+02 0.832E-03 0.385E-08 -.624E-03 -.750E+00 -.352E-05 0.110E+03 0.508E+01 0.391E-06 -.776E+02 -.433E+01 0.000E+00 -.329E+02 -.832E-03 -.385E-08 0.624E-03 0.267E+02 0.533E+02 -.751E+00 -.317E+02 -.213E+02 -.946E+01 0.497E+01 -.320E+02 0.102E+02 0.229E-02 0.145E-02 0.203E-02 -.267E+02 0.533E+02 0.751E+00 0.317E+02 -.213E+02 0.946E+01 -.497E+01 -.320E+02 -.102E+02 -.229E-02 0.145E-02 -.203E-02 -.267E+02 -.533E+02 0.751E+00 0.317E+02 0.213E+02 0.946E+01 -.497E+01 0.320E+02 -.102E+02 -.229E-02 -.145E-02 -.203E-02 0.267E+02 -.533E+02 -.751E+00 -.317E+02 0.213E+02 -.946E+01 0.497E+01 0.320E+02 0.102E+02 0.229E-02 -.145E-02 0.203E-02 0.189E+02 -.107E+03 0.157E+03 -.536E+02 0.100E+03 -.175E+03 0.347E+02 0.685E+01 0.187E+02 -.113E-02 0.837E-03 0.832E-03 -.189E+02 -.107E+03 -.157E+03 0.536E+02 0.100E+03 0.175E+03 -.347E+02 0.685E+01 -.187E+02 0.113E-02 0.837E-03 -.832E-03 -.189E+02 0.107E+03 -.157E+03 0.536E+02 -.100E+03 0.175E+03 -.347E+02 -.685E+01 -.187E+02 0.113E-02 -.837E-03 -.832E-03 0.189E+02 0.107E+03 0.157E+03 -.536E+02 -.100E+03 -.175E+03 0.347E+02 -.685E+01 0.187E+02 -.113E-02 -.837E-03 0.832E-03 0.233E+02 0.103E+03 0.120E+03 -.602E+02 -.914E+02 -.123E+03 0.370E+02 -.121E+02 0.316E+01 0.255E-02 0.149E-02 -.498E-02 -.233E+02 0.103E+03 -.120E+03 0.602E+02 -.914E+02 0.123E+03 -.370E+02 -.121E+02 -.316E+01 -.255E-02 0.149E-02 0.498E-02 -.233E+02 -.103E+03 -.120E+03 0.602E+02 0.914E+02 0.123E+03 -.370E+02 0.121E+02 -.316E+01 -.255E-02 -.149E-02 0.498E-02 0.233E+02 -.103E+03 0.120E+03 -.602E+02 0.914E+02 -.123E+03 0.370E+02 0.121E+02 0.316E+01 0.255E-02 -.149E-02 -.498E-02 -.160E+02 0.351E+02 -.289E+02 0.374E+02 -.131E+02 0.421E+02 -.214E+02 -.220E+02 -.132E+02 -.964E-03 0.203E-03 0.178E-02 0.160E+02 0.351E+02 0.289E+02 -.374E+02 -.131E+02 -.421E+02 0.214E+02 -.220E+02 0.132E+02 0.964E-03 0.203E-03 -.178E-02 0.160E+02 -.351E+02 0.289E+02 -.374E+02 0.131E+02 -.421E+02 0.214E+02 0.220E+02 0.132E+02 0.964E-03 -.203E-03 -.178E-02 -.160E+02 -.351E+02 -.289E+02 0.374E+02 0.131E+02 0.421E+02 -.214E+02 0.220E+02 -.132E+02 -.964E-03 -.203E-03 0.178E-02 0.345E+02 -.414E-05 -.528E+02 -.629E+02 -.123E-05 0.299E+02 0.283E+02 -.136E-19 0.228E+02 -.198E-03 0.354E-07 -.613E-02 -.345E+02 0.414E-05 0.528E+02 0.629E+02 0.123E-05 -.299E+02 -.283E+02 0.136E-19 -.228E+02 0.198E-03 -.354E-07 0.613E-02 -.735E+02 -.172E-06 -.376E+02 0.814E+02 0.471E-07 0.391E+02 -.788E+01 0.000E+00 -.147E+01 -.324E-03 -.142E-07 0.260E-03 0.735E+02 0.172E-06 0.376E+02 -.814E+02 -.471E-07 -.391E+02 0.788E+01 0.000E+00 0.147E+01 0.324E-03 0.142E-07 -.260E-03 0.317E+02 0.752E-06 -.942E+02 -.357E+02 0.458E-06 0.102E+03 0.408E+01 0.000E+00 -.744E+01 -.192E-03 -.518E-08 -.255E-03 -.317E+02 -.752E-06 0.942E+02 0.357E+02 -.458E-06 -.102E+03 -.408E+01 0.000E+00 0.744E+01 0.192E-03 0.518E-08 0.255E-03 -.536E+02 0.293E-06 -.391E+02 0.604E+02 0.371E-07 0.419E+02 -.681E+01 0.000E+00 -.281E+01 -.414E-06 0.660E-08 -.993E-04 0.536E+02 -.293E-06 0.391E+02 -.604E+02 -.371E-07 -.419E+02 0.681E+01 0.000E+00 0.281E+01 0.414E-06 -.661E-08 0.993E-04 0.482E+02 -.800E-07 -.900E+02 -.533E+02 0.151E-06 0.967E+02 0.519E+01 0.000E+00 -.667E+01 -.106E-03 0.173E-08 0.357E-04 -.482E+02 0.800E-07 0.900E+02 0.533E+02 -.151E-06 -.967E+02 -.519E+01 0.000E+00 0.667E+01 0.106E-03 -.173E-08 -.357E-04 -.361E+02 0.274E+02 -.491E+02 0.405E+02 -.294E+02 0.543E+02 -.440E+01 0.192E+01 -.520E+01 0.173E-04 0.759E-04 -.117E-03 0.361E+02 0.274E+02 0.491E+02 -.405E+02 -.294E+02 -.543E+02 0.440E+01 0.192E+01 0.520E+01 -.173E-04 0.759E-04 0.117E-03 0.361E+02 -.274E+02 0.491E+02 -.405E+02 0.294E+02 -.543E+02 0.440E+01 -.192E+01 0.520E+01 -.173E-04 -.759E-04 0.117E-03 -.361E+02 -.274E+02 -.491E+02 0.405E+02 0.294E+02 0.543E+02 -.440E+01 -.192E+01 -.520E+01 0.173E-04 -.759E-04 -.117E-03 0.417E+02 0.656E+02 0.191E+02 -.459E+02 -.718E+02 -.209E+02 0.418E+01 0.615E+01 0.183E+01 -.304E-03 -.671E-04 0.179E-04 -.417E+02 0.656E+02 -.191E+02 0.459E+02 -.718E+02 0.209E+02 -.418E+01 0.615E+01 -.183E+01 0.304E-03 -.671E-04 -.179E-04 -.417E+02 -.656E+02 -.191E+02 0.459E+02 0.718E+02 0.209E+02 -.418E+01 -.615E+01 -.183E+01 0.304E-03 0.671E-04 -.179E-04 0.417E+02 -.656E+02 0.191E+02 -.459E+02 0.718E+02 -.209E+02 0.418E+01 -.615E+01 0.183E+01 -.304E-03 0.671E-04 0.179E-04 -.629E+02 -.191E+02 0.461E+02 0.699E+02 0.188E+02 -.496E+02 -.699E+01 0.279E+00 0.349E+01 -.368E-03 0.762E-04 0.503E-04 0.629E+02 -.191E+02 -.461E+02 -.699E+02 0.188E+02 0.496E+02 0.699E+01 0.279E+00 -.349E+01 0.368E-03 0.762E-04 -.503E-04 0.629E+02 0.191E+02 -.461E+02 -.699E+02 -.188E+02 0.496E+02 0.699E+01 -.279E+00 -.349E+01 0.368E-03 -.762E-04 -.503E-04 -.629E+02 0.191E+02 0.461E+02 0.699E+02 -.188E+02 -.496E+02 -.699E+01 -.279E+00 0.349E+01 -.368E-03 -.762E-04 0.503E-04 -.180E+02 -.455E+02 -.242E+02 0.192E+02 0.491E+02 0.311E+02 -.117E+01 -.354E+01 -.691E+01 -.209E-03 0.846E-04 0.191E-03 0.180E+02 -.455E+02 0.242E+02 -.192E+02 0.491E+02 -.311E+02 0.117E+01 -.354E+01 0.691E+01 0.209E-03 0.846E-04 -.191E-03 0.180E+02 0.455E+02 0.242E+02 -.192E+02 -.491E+02 -.311E+02 0.117E+01 0.354E+01 0.691E+01 0.209E-03 -.846E-04 -.191E-03 -.180E+02 0.455E+02 -.242E+02 0.192E+02 -.491E+02 0.311E+02 -.117E+01 0.354E+01 -.691E+01 -.209E-03 -.846E-04 0.191E-03 -.525E+02 0.268E+02 0.662E+02 0.581E+02 -.272E+02 -.725E+02 -.559E+01 0.380E+00 0.625E+01 -.277E-03 0.158E-03 -.801E-04 0.525E+02 0.268E+02 -.662E+02 -.581E+02 -.272E+02 0.725E+02 0.559E+01 0.380E+00 -.625E+01 0.277E-03 0.158E-03 0.801E-04 0.525E+02 -.268E+02 -.662E+02 -.581E+02 0.272E+02 0.725E+02 0.559E+01 -.380E+00 -.625E+01 0.277E-03 -.158E-03 0.801E-04 -.525E+02 -.268E+02 0.662E+02 0.581E+02 0.272E+02 -.725E+02 -.559E+01 -.380E+00 0.625E+01 -.277E-03 -.158E-03 -.801E-04 -.317E+02 0.498E+02 -.228E+02 0.345E+02 -.537E+02 0.291E+02 -.277E+01 0.395E+01 -.632E+01 0.692E-05 -.102E-03 -.152E-03 0.317E+02 0.498E+02 0.228E+02 -.345E+02 -.537E+02 -.291E+02 0.277E+01 0.395E+01 0.632E+01 -.693E-05 -.102E-03 0.152E-03 0.317E+02 -.498E+02 0.228E+02 -.345E+02 0.537E+02 -.291E+02 0.277E+01 -.395E+01 0.632E+01 -.692E-05 0.102E-03 0.152E-03 -.317E+02 -.498E+02 -.228E+02 0.345E+02 0.537E+02 0.291E+02 -.277E+01 -.395E+01 -.632E+01 0.693E-05 0.102E-03 -.152E-03 -.300E+01 0.801E+02 -.267E+01 0.374E+01 -.878E+02 0.203E+01 -.781E+00 0.767E+01 0.629E+00 -.764E-04 0.617E-04 0.152E-03 0.300E+01 0.801E+02 0.267E+01 -.374E+01 -.878E+02 -.203E+01 0.781E+00 0.767E+01 -.629E+00 0.764E-04 0.618E-04 -.152E-03 0.300E+01 -.801E+02 0.267E+01 -.374E+01 0.878E+02 -.203E+01 0.781E+00 -.767E+01 -.629E+00 0.764E-04 -.617E-04 -.152E-03 -.300E+01 -.801E+02 -.267E+01 0.374E+01 0.878E+02 0.203E+01 -.781E+00 -.767E+01 0.629E+00 -.764E-04 -.618E-04 0.152E-03 0.468E+02 -.105E+02 0.215E+02 -.536E+02 0.122E+02 -.253E+02 0.678E+01 -.179E+01 0.383E+01 -.303E-03 0.117E-03 0.200E-03 -.468E+02 -.105E+02 -.215E+02 0.536E+02 0.122E+02 0.253E+02 -.678E+01 -.179E+01 -.383E+01 0.303E-03 0.117E-03 -.200E-03 -.468E+02 0.105E+02 -.215E+02 0.536E+02 -.122E+02 0.253E+02 -.678E+01 0.179E+01 -.383E+01 0.303E-03 -.117E-03 -.200E-03 0.468E+02 0.105E+02 0.215E+02 -.536E+02 -.122E+02 -.253E+02 0.678E+01 0.179E+01 0.383E+01 -.303E-03 -.117E-03 0.200E-03 -.593E+02 -.878E-06 0.161E+02 0.663E+02 -.129E-05 -.186E+02 -.706E+01 0.000E+00 0.251E+01 -.852E-03 0.120E-07 -.166E-03 0.593E+02 0.878E-06 -.161E+02 -.663E+02 0.129E-05 0.186E+02 0.706E+01 0.000E+00 -.251E+01 0.852E-03 -.120E-07 0.166E-03 0.134E+02 -.740E-07 -.802E+02 -.138E+02 -.116E-06 0.884E+02 0.424E+00 0.000E+00 -.813E+01 -.310E-03 0.702E-08 -.188E-03 -.134E+02 0.740E-07 0.802E+02 0.138E+02 0.116E-06 -.884E+02 -.424E+00 0.000E+00 0.813E+01 0.310E-03 -.702E-08 0.188E-03 ----------------------------------------------------------------------------------------------- 0.352E-10 0.143E-09 0.201E-09 -.231E-13 0.617E-12 0.497E-12 0.108E-13 -.195E-13 0.355E-14 -.880E-11 -.401E-10 -.370E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44004 -0.00000 3.86787 -0.002830 0.000000 -0.005469 5.54802 -0.00000 5.49483 0.002830 0.000000 0.005469 2.93762 -0.00000 8.90097 -0.002531 0.000000 0.004603 16.05044 -0.00000 0.46172 0.002531 0.000000 -0.004603 23.02591 4.93681 7.80007 -0.000678 0.001335 -0.005948 15.87908 4.93681 1.33649 0.000678 0.001335 0.005948 5.92062 3.09523 1.44956 0.000678 -0.001335 0.005948 13.06745 3.09523 7.91314 -0.000678 -0.001335 -0.005948 9.49403 -0.00000 4.68135 0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.51480 4.01602 4.73788 0.000000 0.000000 0.000000 14.47326 4.01602 4.62482 0.000000 0.000000 0.000000 19.72177 4.01760 2.13839 0.000818 -0.001654 0.004170 19.18323 4.01760 6.99817 -0.000818 -0.001654 -0.004170 9.22476 4.01444 7.11124 -0.000818 0.001654 -0.004170 9.76330 4.01444 2.25146 0.000818 0.001654 0.004170 21.34967 5.27725 4.71876 -0.000218 0.004002 0.008320 17.55533 5.27725 4.41781 0.000218 0.004002 -0.008320 7.59686 2.75479 4.53088 0.000218 -0.004002 -0.008320 11.39120 2.75479 4.83182 -0.000218 -0.004002 0.008320 17.05691 2.75350 9.27124 0.001545 0.006787 -0.006558 21.84809 2.75350 -0.13468 -0.001545 0.006787 0.006558 11.88962 5.27854 -0.02161 -0.001545 -0.006787 0.006558 7.09844 5.27854 9.38431 0.001545 -0.006787 -0.006558 3.90624 -0.00000 2.56587 -0.005101 0.000000 0.007989 15.08183 -0.00000 6.79683 0.005101 0.000000 -0.007989 2.27604 -0.00000 5.81317 -0.015663 0.000000 0.001924 16.71203 -0.00000 3.54953 0.015663 0.000000 -0.001924 23.44141 6.23739 1.01021 -0.003512 0.004902 0.000119 15.46358 6.23739 8.12636 0.003512 0.004902 -0.000119 5.50511 1.79465 8.23943 0.003512 -0.004902 -0.000119 13.48295 1.79465 1.12327 -0.003512 -0.004902 0.000119 20.45591 3.86524 8.58280 0.000647 -0.009856 -0.001158 18.44908 3.86524 0.55376 -0.000647 -0.009856 0.001158 8.49062 4.16680 0.66683 -0.000647 0.009856 0.001158 10.49745 4.16680 8.69587 0.000647 0.009856 -0.001158 20.94081 4.17060 3.82505 0.000676 0.007052 -0.005086 17.96418 4.17060 5.31151 -0.000676 0.007052 0.005086 8.00571 3.86143 5.42458 -0.000676 -0.007052 0.005086 10.98235 3.86143 3.93812 0.000676 -0.007052 -0.005086 20.77118 5.08819 6.06365 -0.009459 0.009535 -0.004118 18.13381 5.08819 3.07291 0.009459 0.009535 0.004118 8.17535 2.94385 3.18598 0.009459 -0.009535 0.004118 10.81272 2.94385 6.17672 -0.009459 -0.009535 -0.004118 20.90450 6.59279 4.13364 0.008358 -0.013484 -0.005305 18.00049 6.59279 5.00292 -0.008358 -0.013484 0.005305 8.04202 1.43925 5.11599 -0.008358 0.013484 0.005305 10.94604 1.43925 4.24671 0.008358 0.013484 -0.005305 20.40257 1.45149 8.87985 0.004601 0.014683 0.002457 18.50242 1.45149 0.25672 -0.004601 0.014683 -0.002457 8.54395 6.58055 0.36978 -0.004601 -0.014683 -0.002457 10.44411 6.58055 8.99292 0.004601 -0.014683 0.002457 21.31159 2.95587 1.24251 -0.009903 0.002226 0.023101 17.59340 2.95587 7.89405 0.009903 0.002226 -0.023101 7.63494 5.07617 8.00712 0.009903 -0.002226 -0.023101 11.35312 5.07617 1.35558 -0.009903 -0.002226 0.023101 22.83714 5.34809 4.82107 -0.011648 0.003537 -0.019197 16.06785 5.34809 4.31549 0.011648 0.003537 0.019197 6.10938 2.68395 4.42856 0.011648 -0.003537 0.019197 12.87868 2.68395 4.93414 -0.011648 -0.003537 -0.019197 3.40123 2.69770 0.11174 0.007802 -0.003515 -0.004776 15.58684 2.69770 9.25096 -0.007802 -0.003515 0.004776 25.54530 5.33434 9.13789 -0.007802 0.003515 0.004776 13.35969 5.33434 -0.00133 0.007802 0.003515 -0.004776 0.73834 -0.00000 1.93730 -0.012234 0.000000 -0.004335 18.24972 -0.00000 7.42540 0.012234 -0.000000 0.004335 10.01415 -0.00000 6.64574 -0.004555 -0.000000 -0.003195 8.97391 -0.00000 2.71696 0.004555 0.000000 0.003195 3.65849 2.74900 6.13281 0.000289 0.010904 -0.014209 15.32958 2.74900 3.22989 -0.000289 0.010904 0.014209 25.28804 5.28304 3.11682 -0.000289 -0.010904 0.014209 13.61695 5.28304 6.01974 0.000289 -0.010904 -0.014209 20.44658 5.84209 1.49076 0.014946 0.015856 0.001239 18.45842 5.84209 7.64580 -0.014946 0.015856 -0.001239 8.49995 2.18995 7.75887 -0.014946 -0.015856 -0.001239 10.48811 2.18995 1.60383 0.014946 -0.015856 0.001239 19.85509 2.20115 6.23190 0.010528 -0.014374 -0.000713 19.04990 2.20115 2.90466 -0.010528 -0.014374 0.000713 9.09144 5.83088 3.01773 -0.010528 0.014374 0.000713 9.89662 5.83088 6.34497 0.010528 0.014374 -0.000713 3.60943 2.99850 3.20012 0.011527 0.001397 0.008870 15.37863 2.99850 6.16258 -0.011527 0.001397 -0.008870 25.33710 5.03354 6.04951 -0.011527 -0.001397 -0.008870 13.56790 5.03354 3.08705 0.011527 -0.001397 0.008870 12.29773 -0.00000 7.91713 -0.021912 0.000000 -0.011042 6.69033 -0.00000 1.44557 0.021912 0.000000 0.011042 1.70197 -0.00000 2.13342 -0.014612 -0.000000 -0.000474 17.28609 -0.00000 7.22928 0.014612 0.000000 0.000474 0.28244 -0.00000 2.79502 0.015611 -0.000000 0.015784 18.70562 -0.00000 6.56768 -0.015611 0.000000 -0.015784 10.93215 -0.00000 7.04061 0.009851 -0.000000 0.004103 8.05591 -0.00000 2.32209 -0.009851 0.000000 -0.004103 9.42168 -0.00000 7.41575 0.002257 -0.000000 -0.001918 9.56639 -0.00000 1.94695 -0.002257 0.000000 0.001918 4.27863 2.45465 6.86703 0.014782 -0.009353 0.019005 14.70943 2.45465 2.49567 -0.014782 -0.009353 -0.019005 24.66790 5.57739 2.38260 -0.014782 0.009353 -0.019005 14.23710 5.57739 6.75396 0.014782 0.009353 0.019005 3.13031 1.94105 5.90564 -0.008793 -0.016712 -0.004937 15.85776 1.94105 3.45706 0.008793 -0.016712 0.004937 25.81622 6.09099 3.34399 0.008793 0.016712 0.004937 13.08877 6.09099 5.79258 -0.008793 0.016712 -0.004937 21.34217 5.80964 1.07114 -0.000638 -0.002804 -0.008719 17.56282 5.80964 8.06542 0.000638 -0.002804 0.008719 7.60436 2.22240 8.17849 0.000638 0.002804 0.008719 11.38371 2.22240 1.18421 -0.000638 0.002804 -0.008719 20.61677 6.28423 2.35850 -0.007476 -0.000669 -0.007669 18.28822 6.28423 6.77807 0.007476 -0.000669 0.007669 8.32976 1.74781 6.89113 0.007476 0.000669 0.007669 10.65831 1.74781 2.47157 -0.007476 0.000669 -0.007669 20.52131 2.15328 5.52224 0.002156 0.009799 -0.013718 18.38368 2.15328 3.61432 -0.002156 0.009799 0.013718 8.42522 5.87876 3.72739 -0.002156 -0.009799 0.013718 10.56285 5.87876 5.63531 0.002156 -0.009799 -0.013718 20.22228 1.70876 7.00504 -0.008685 0.001695 -0.016213 18.68271 1.70876 2.13153 0.008685 0.001695 0.016213 8.72425 6.32328 2.24459 0.008685 -0.001695 0.016213 10.26382 6.32328 7.11810 -0.008685 -0.001695 -0.016213 3.70049 2.01692 3.11348 -0.011588 0.005246 0.002636 15.28757 2.01692 6.24922 0.011588 0.005246 -0.002636 25.24603 6.01512 6.13615 0.011588 -0.005246 -0.002636 13.65896 6.01512 3.00041 -0.011588 -0.005246 0.002636 22.68722 3.20722 2.49851 -0.002172 -0.003946 -0.001432 16.21777 3.20722 6.63805 0.002172 -0.003946 0.001432 6.25930 4.82482 6.75112 0.002172 0.003946 0.001432 12.72876 4.82482 2.61158 -0.002172 0.003946 -0.001432 13.24291 -0.00000 7.61359 -0.000185 0.000000 0.018392 5.74515 -0.00000 1.74911 0.000185 0.000000 -0.018392 12.27486 -0.00000 8.89790 0.015685 0.000000 -0.017791 6.71321 -0.00000 0.46480 -0.015685 0.000000 0.017791 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8511222291 eV energy without entropy= -689.8511222291 energy(sigma->0) = -689.85112223 d Force = 0.6218216E-03[ 0.381E-03, 0.863E-03] d Energy = 0.6032841E-03 0.185E-04 d Force = 0.1516874E+01[ 0.152E+01, 0.152E+01] d Ewald = 0.1797815E+01-0.281E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000603 1 .order -0.000595 -0.000847 -0.000342 (g-gl).g = 0.357E-02 g.g = 0.298E-02 gl.gl = 0.286E-02 g(Force) = 0.294E-02 g(Stress)= 0.404E-04 ortho =-0.836E-04 gamma = 1.24765 trial = 0.29459 opt step = 0.49420 (harmonic = 0.49420) maximal distance =0.00467245 next E = -689.851230 (d E = -0.00071) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.6025834E-03 (-0.1306244E-01) number of electron 560.0000004 magnetization augmentation part 35.0821562 magnetization free energy = -0.677551099832E+03 energy without entropy= -0.677551099832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2432058E-03 (-0.2958287E-03) number of electron 560.0000004 magnetization augmentation part 35.0835635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9421 0.9421 free energy = -0.677551343038E+03 energy without entropy= -0.677551343038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1920105E-04 (-0.6745624E-05) number of electron 560.0000004 magnetization augmentation part 35.0837803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4954 1.0504 1.9405 free energy = -0.677551323837E+03 energy without entropy= -0.677551323837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6164941E-05 (-0.4243191E-05) number of electron 560.0000004 magnetization augmentation part 35.0837803 magnetization free energy = -0.677551317672E+03 energy without entropy= -0.677551317672E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5396 2 -35.5396 3 -35.1584 4 -35.1584 5 -35.0841 6 -35.0841 7 -35.0841 8 -35.0841 9 -39.1757 10 -39.2036 11 -39.0850 12 -39.0850 13 -39.0768 14 -39.0768 15 -39.0768 16 -39.0768 17 -95.1595 18 -95.1595 19 -95.1595 20 -95.1595 21 -94.8773 22 -94.8773 23 -94.8773 24 -94.8773 25 -93.8985 26 -93.8985 27 -93.3556 28 -93.3556 29 -93.2616 30 -93.2616 31 -93.2616 32 -93.2616 33 -74.4429 34 -74.4429 35 -74.4429 36 -74.4429 37 -74.6571 38 -74.6571 39 -74.6571 40 -74.6571 41 -74.6414 42 -74.6414 43 -74.6414 44 -74.6414 45 -74.8422 46 -74.8422 47 -74.8422 48 -74.8422 49 -74.6172 50 -74.6172 51 -74.6172 52 -74.6172 53 -74.5335 54 -74.5335 55 -74.5335 56 -74.5335 57 -74.7275 58 -74.7275 59 -74.7275 60 -74.7275 61 -74.2008 62 -74.2008 63 -74.2008 64 -74.2008 65 -75.2387 66 -75.2387 67 -74.9276 68 -74.9276 69 -75.1319 70 -75.1319 71 -75.1319 72 -75.1319 73 -74.8832 74 -74.8832 75 -74.8832 76 -74.8832 77 -75.3613 78 -75.3613 79 -75.3613 80 -75.3613 81 -75.1577 82 -75.1577 83 -75.1577 84 -75.1577 85 -75.0967 86 -75.0967 87 -38.7589 88 -38.7589 89 -39.1457 90 -39.1457 91 -38.0689 92 -38.0689 93 -39.0029 94 -39.0029 95 -38.2876 96 -38.2876 97 -38.2876 98 -38.2876 99 -38.6000 100 -38.6001 101 -38.6000 102 -38.6001 103 -38.2676 104 -38.2676 105 -38.2676 106 -38.2676 107 -38.5246 108 -38.5246 109 -38.5246 110 -38.5246 111 -39.1226 112 -39.1226 113 -39.1226 114 -39.1226 115 -38.8031 116 -38.8031 117 -38.8031 118 -38.8031 119 -38.6406 120 -38.6406 121 -38.6406 122 -38.6406 123 -38.5092 124 -38.5091 125 -38.5092 126 -38.5091 127 -38.6017 128 -38.6017 129 -38.7713 130 -38.7713 E-fermi : -0.2866 XC(G=0): -8.5161 alpha+bet : -7.6891 Fermi energy: -0.2866406368 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2556 2.00000 2 -28.2556 2.00000 3 -27.8924 2.00000 4 -27.8923 2.00000 5 -27.8129 2.00000 6 -27.8129 2.00000 7 -27.8068 2.00000 8 -27.8067 2.00000 9 -23.5766 2.00000 10 -23.5680 2.00000 11 -23.5113 2.00000 12 -23.5085 2.00000 13 -23.2760 2.00000 14 -23.2704 2.00000 15 -23.2161 2.00000 16 -23.2117 2.00000 17 -20.1252 2.00000 18 -20.1013 2.00000 19 -20.0650 2.00000 20 -20.0431 2.00000 21 -19.9605 2.00000 22 -19.9385 2.00000 23 -19.9243 2.00000 24 -19.9217 2.00000 25 -19.8777 2.00000 26 -19.8580 2.00000 27 -19.8256 2.00000 28 -19.8243 2.00000 29 -19.7474 2.00000 30 -19.7442 2.00000 31 -19.7105 2.00000 32 -19.7042 2.00000 33 -19.6964 2.00000 34 -19.6880 2.00000 35 -19.6784 2.00000 36 -19.6688 2.00000 37 -19.4422 2.00000 38 -19.4103 2.00000 39 -19.3914 2.00000 40 -19.3874 2.00000 41 -19.3422 2.00000 42 -19.3409 2.00000 43 -19.3211 2.00000 44 -19.3166 2.00000 45 -19.3018 2.00000 46 -19.3005 2.00000 47 -19.2473 2.00000 48 -19.2390 2.00000 49 -19.2168 2.00000 50 -19.1767 2.00000 51 -19.1237 2.00000 52 -19.1028 2.00000 53 -19.0983 2.00000 54 -19.0860 2.00000 55 -19.0419 2.00000 56 -19.0406 2.00000 57 -19.0392 2.00000 58 -19.0227 2.00000 59 -18.9806 2.00000 60 -18.9598 2.00000 61 -18.9238 2.00000 62 -18.8999 2.00000 63 -13.5499 2.00000 64 -13.5486 2.00000 65 -13.0075 2.00000 66 -13.0023 2.00000 67 -12.9369 2.00000 68 -12.9346 2.00000 69 -12.8745 2.00000 70 -12.8716 2.00000 71 -11.7563 2.00000 72 -11.7545 2.00000 73 -11.7537 2.00000 74 -11.7536 2.00000 75 -11.7302 2.00000 76 -11.7300 2.00000 77 -11.4273 2.00000 78 -11.4219 2.00000 79 -11.3989 2.00000 80 -11.3977 2.00000 81 -11.3921 2.00000 82 -11.3911 2.00000 83 -11.3788 2.00000 84 -11.3777 2.00000 85 -11.3540 2.00000 86 -11.3522 2.00000 87 -11.3266 2.00000 88 -11.3225 2.00000 89 -11.3001 2.00000 90 -11.2974 2.00000 91 -11.2970 2.00000 92 -11.2950 2.00000 93 -11.2852 2.00000 94 -11.2829 2.00000 95 -9.6234 2.00000 96 -9.4557 2.00000 97 -9.4170 2.00000 98 -9.2642 2.00000 99 -9.2528 2.00000 100 -9.0295 2.00000 101 -9.0211 2.00000 102 -8.8702 2.00000 103 -8.1716 2.00000 104 -8.0451 2.00000 105 -7.9584 2.00000 106 -7.8936 2.00000 107 -7.8921 2.00000 108 -7.8614 2.00000 109 -7.8172 2.00000 110 -7.7903 2.00000 111 -7.7866 2.00000 112 -7.6928 2.00000 113 -7.6790 2.00000 114 -7.6495 2.00000 115 -7.6394 2.00000 116 -7.6184 2.00000 117 -7.5711 2.00000 118 -7.5420 2.00000 119 -7.4998 2.00000 120 -7.4930 2.00000 121 -7.4291 2.00000 122 -7.3466 2.00000 123 -7.3458 2.00000 124 -7.2367 2.00000 125 -7.1539 2.00000 126 -7.1538 2.00000 127 -7.1229 2.00000 128 -7.0426 2.00000 129 -6.9433 2.00000 130 -6.9015 2.00000 131 -6.8071 2.00000 132 -6.8007 2.00000 133 -6.7661 2.00000 134 -6.7478 2.00000 135 -6.6995 2.00000 136 -6.6653 2.00000 137 -6.5488 2.00000 138 -6.5453 2.00000 139 -6.5399 2.00000 140 -6.4205 2.00000 141 -6.3997 2.00000 142 -6.3955 2.00000 143 -6.2715 2.00000 144 -6.2640 2.00000 145 -6.1117 2.00000 146 -6.1080 2.00000 147 -5.9215 2.00000 148 -5.8814 2.00000 149 -5.5291 2.00000 150 -5.4939 2.00000 151 -5.3545 2.00000 152 -5.3363 2.00000 153 -5.1283 2.00000 154 -5.0754 2.00000 155 -5.0616 2.00000 156 -5.0125 2.00000 157 -5.0011 2.00000 158 -4.8425 2.00000 159 -4.7523 2.00000 160 -4.7379 2.00000 161 -4.7273 2.00000 162 -4.6242 2.00000 163 -4.6174 2.00000 164 -4.5714 2.00000 165 -4.5197 2.00000 166 -4.4849 2.00000 167 -4.3366 2.00000 168 -4.3231 2.00000 169 -3.9635 2.00000 170 -3.8805 2.00000 171 -3.8540 2.00000 172 -3.8168 2.00000 173 -3.7821 2.00000 174 -3.7571 2.00000 175 -3.6796 2.00000 176 -3.6467 2.00000 177 -3.6397 2.00000 178 -3.6039 2.00000 179 -3.5661 2.00000 180 -3.5159 2.00000 181 -3.4275 2.00000 182 -3.4183 2.00000 183 -3.4135 2.00000 184 -3.3983 2.00000 185 -3.3627 2.00000 186 -3.3435 2.00000 187 -3.3186 2.00000 188 -3.2888 2.00000 189 -3.2862 2.00000 190 -3.2614 2.00000 191 -3.2047 2.00000 192 -3.1609 2.00000 193 -3.1433 2.00000 194 -3.1194 2.00000 195 -3.0833 2.00000 196 -3.0113 2.00000 197 -2.9996 2.00000 198 -2.9889 2.00000 199 -2.9703 2.00000 200 -2.9153 2.00000 201 -2.9021 2.00000 202 -2.8286 2.00000 203 -2.7646 2.00000 204 -2.7585 2.00000 205 -2.7475 2.00000 206 -2.7158 2.00000 207 -2.7001 2.00000 208 -2.6847 2.00000 209 -2.5714 2.00000 210 -2.5540 2.00000 211 -2.4682 2.00000 212 -2.4401 2.00000 213 -2.4332 2.00000 214 -2.4225 2.00000 215 -2.3654 2.00000 216 -2.3516 2.00000 217 -2.3510 2.00000 218 -2.2793 2.00000 219 -2.2671 2.00000 220 -2.1888 2.00000 221 -2.1158 2.00000 222 -2.1059 2.00000 223 -2.1001 2.00000 224 -1.9680 2.00000 225 -1.9675 2.00000 226 -1.9548 2.00000 227 -1.9390 2.00000 228 -1.9216 2.00000 229 -1.7141 2.00000 230 -1.7132 2.00000 231 -1.7097 2.00000 232 -1.6925 2.00000 233 -1.6589 2.00000 234 -1.6530 2.00000 235 -1.5966 2.00000 236 -1.5588 2.00000 237 -1.4610 2.00000 238 -1.4555 2.00000 239 -1.4536 2.00000 240 -1.3790 2.00000 241 -1.3459 2.00000 242 -1.3410 2.00000 243 -1.3311 2.00000 244 -1.3289 2.00000 245 -1.2963 2.00000 246 -1.2517 2.00000 247 -1.2479 2.00000 248 -1.2281 2.00000 249 -1.2239 2.00000 250 -1.2034 2.00000 251 -1.1655 2.00000 252 -1.1376 2.00000 253 -1.1326 2.00000 254 -1.1075 2.00000 255 -1.1019 2.00000 256 -1.0893 2.00000 257 -1.0714 2.00000 258 -1.0625 2.00000 259 -1.0441 2.00000 260 -1.0357 2.00000 261 -1.0169 2.00000 262 -1.0159 2.00000 263 -1.0104 2.00000 264 -1.0051 2.00000 265 -0.9975 2.00000 266 -0.9809 2.00000 267 -0.9317 2.00000 268 -0.9257 2.00000 269 -0.9008 2.00000 270 -0.8781 2.00000 271 -0.8394 2.00000 272 -0.8373 2.00000 273 -0.8336 2.00000 274 -0.8042 2.00000 275 -0.7300 2.00000 276 -0.7278 2.00000 277 -0.7262 2.00000 278 -0.7197 2.00000 279 -0.5294 2.00000 280 -0.5191 2.00000 281 4.4211 0.00000 282 5.5484 0.00000 283 5.7348 0.00000 284 6.0379 0.00000 285 6.1538 0.00000 286 6.3217 0.00000 287 6.3775 0.00000 288 6.4382 0.00000 289 6.5874 0.00000 290 6.6786 0.00000 291 6.7893 0.00000 292 6.8759 0.00000 293 6.9522 0.00000 294 6.9663 0.00000 295 7.1164 0.00000 296 7.1311 0.00000 297 7.1645 0.00000 298 7.2166 0.00000 299 7.3649 0.00000 300 7.4403 0.00000 301 7.4423 0.00000 302 7.4578 0.00000 303 7.5362 0.00000 304 7.5388 0.00000 305 7.5575 0.00000 306 7.5905 0.00000 307 7.5907 0.00000 308 7.6919 0.00000 309 7.7270 0.00000 310 7.7518 0.00000 311 7.7917 0.00000 312 7.7939 0.00000 313 7.8142 0.00000 314 7.9030 0.00000 315 7.9048 0.00000 316 7.9118 0.00000 317 7.9530 0.00000 318 7.9655 0.00000 319 7.9860 0.00000 320 8.0287 0.00000 321 8.0376 0.00000 322 8.0766 0.00000 323 8.1106 0.00000 324 8.1795 0.00000 325 8.2202 0.00000 326 8.2217 0.00000 327 8.2284 0.00000 328 8.2531 0.00000 329 8.3339 0.00000 330 8.3703 0.00000 331 8.4106 0.00000 332 8.4462 0.00000 333 8.4581 0.00000 334 8.4683 0.00000 335 8.4904 0.00000 336 8.5434 0.00000 337 8.5575 0.00000 338 8.5708 0.00000 339 8.6677 0.00000 340 8.6888 0.00000 341 8.6910 0.00000 342 8.7138 0.00000 343 8.7357 0.00000 344 8.7554 0.00000 345 8.7784 0.00000 346 8.8201 0.00000 347 8.8582 0.00000 348 8.8956 0.00000 349 8.9078 0.00000 350 8.9991 0.00000 351 9.0013 0.00000 352 9.0020 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2556 2.00000 2 -28.2556 2.00000 3 -27.8924 2.00000 4 -27.8924 2.00000 5 -27.8129 2.00000 6 -27.8129 2.00000 7 -27.8068 2.00000 8 -27.8068 2.00000 9 -23.5759 2.00000 10 -23.5688 2.00000 11 -23.5121 2.00000 12 -23.5077 2.00000 13 -23.2764 2.00000 14 -23.2700 2.00000 15 -23.2157 2.00000 16 -23.2121 2.00000 17 -20.1251 2.00000 18 -20.1008 2.00000 19 -20.0652 2.00000 20 -20.0441 2.00000 21 -19.9583 2.00000 22 -19.9373 2.00000 23 -19.9251 2.00000 24 -19.9228 2.00000 25 -19.8781 2.00000 26 -19.8581 2.00000 27 -19.8259 2.00000 28 -19.8249 2.00000 29 -19.7460 2.00000 30 -19.7455 2.00000 31 -19.7141 2.00000 32 -19.7011 2.00000 33 -19.6943 2.00000 34 -19.6858 2.00000 35 -19.6826 2.00000 36 -19.6678 2.00000 37 -19.4403 2.00000 38 -19.4105 2.00000 39 -19.3938 2.00000 40 -19.3879 2.00000 41 -19.3465 2.00000 42 -19.3367 2.00000 43 -19.3196 2.00000 44 -19.3187 2.00000 45 -19.3020 2.00000 46 -19.2979 2.00000 47 -19.2542 2.00000 48 -19.2352 2.00000 49 -19.2094 2.00000 50 -19.1820 2.00000 51 -19.1227 2.00000 52 -19.1031 2.00000 53 -19.0981 2.00000 54 -19.0868 2.00000 55 -19.0418 2.00000 56 -19.0409 2.00000 57 -19.0394 2.00000 58 -19.0220 2.00000 59 -18.9806 2.00000 60 -18.9596 2.00000 61 -18.9239 2.00000 62 -18.9001 2.00000 63 -13.5493 2.00000 64 -13.5493 2.00000 65 -13.0052 2.00000 66 -13.0047 2.00000 67 -12.9360 2.00000 68 -12.9356 2.00000 69 -12.8731 2.00000 70 -12.8727 2.00000 71 -11.7558 2.00000 72 -11.7552 2.00000 73 -11.7538 2.00000 74 -11.7534 2.00000 75 -11.7302 2.00000 76 -11.7301 2.00000 77 -11.4251 2.00000 78 -11.4249 2.00000 79 -11.3992 2.00000 80 -11.3992 2.00000 81 -11.3891 2.00000 82 -11.3889 2.00000 83 -11.3803 2.00000 84 -11.3797 2.00000 85 -11.3529 2.00000 86 -11.3529 2.00000 87 -11.3245 2.00000 88 -11.3244 2.00000 89 -11.2989 2.00000 90 -11.2985 2.00000 91 -11.2965 2.00000 92 -11.2963 2.00000 93 -11.2839 2.00000 94 -11.2838 2.00000 95 -9.6120 2.00000 96 -9.4855 2.00000 97 -9.4024 2.00000 98 -9.2871 2.00000 99 -9.2029 2.00000 100 -9.0803 2.00000 101 -8.9902 2.00000 102 -8.8753 2.00000 103 -8.1629 2.00000 104 -8.0468 2.00000 105 -7.9905 2.00000 106 -7.8918 2.00000 107 -7.8714 2.00000 108 -7.8573 2.00000 109 -7.8117 2.00000 110 -7.8105 2.00000 111 -7.7435 2.00000 112 -7.7423 2.00000 113 -7.6530 2.00000 114 -7.6493 2.00000 115 -7.6204 2.00000 116 -7.6117 2.00000 117 -7.5712 2.00000 118 -7.5678 2.00000 119 -7.4972 2.00000 120 -7.4892 2.00000 121 -7.4185 2.00000 122 -7.3626 2.00000 123 -7.3083 2.00000 124 -7.2500 2.00000 125 -7.1782 2.00000 126 -7.1492 2.00000 127 -7.1267 2.00000 128 -7.1189 2.00000 129 -6.8867 2.00000 130 -6.8727 2.00000 131 -6.8357 2.00000 132 -6.8010 2.00000 133 -6.7591 2.00000 134 -6.7104 2.00000 135 -6.7013 2.00000 136 -6.6618 2.00000 137 -6.5922 2.00000 138 -6.5534 2.00000 139 -6.5237 2.00000 140 -6.4169 2.00000 141 -6.4056 2.00000 142 -6.3949 2.00000 143 -6.2677 2.00000 144 -6.2657 2.00000 145 -6.1180 2.00000 146 -6.0996 2.00000 147 -5.9136 2.00000 148 -5.8898 2.00000 149 -5.5181 2.00000 150 -5.5011 2.00000 151 -5.3745 2.00000 152 -5.3330 2.00000 153 -5.1059 2.00000 154 -5.0899 2.00000 155 -5.0668 2.00000 156 -5.0115 2.00000 157 -4.9334 2.00000 158 -4.9006 2.00000 159 -4.7584 2.00000 160 -4.7507 2.00000 161 -4.6643 2.00000 162 -4.6454 2.00000 163 -4.6044 2.00000 164 -4.5888 2.00000 165 -4.5163 2.00000 166 -4.5072 2.00000 167 -4.3440 2.00000 168 -4.3197 2.00000 169 -3.9732 2.00000 170 -3.8945 2.00000 171 -3.8337 2.00000 172 -3.8144 2.00000 173 -3.7794 2.00000 174 -3.7513 2.00000 175 -3.6974 2.00000 176 -3.6843 2.00000 177 -3.6044 2.00000 178 -3.5979 2.00000 179 -3.5704 2.00000 180 -3.5375 2.00000 181 -3.4237 2.00000 182 -3.4195 2.00000 183 -3.3976 2.00000 184 -3.3855 2.00000 185 -3.3438 2.00000 186 -3.3422 2.00000 187 -3.3228 2.00000 188 -3.3142 2.00000 189 -3.2742 2.00000 190 -3.2595 2.00000 191 -3.2139 2.00000 192 -3.1421 2.00000 193 -3.1353 2.00000 194 -3.1079 2.00000 195 -3.0811 2.00000 196 -3.0478 2.00000 197 -3.0417 2.00000 198 -2.9943 2.00000 199 -2.9515 2.00000 200 -2.8934 2.00000 201 -2.8638 2.00000 202 -2.8531 2.00000 203 -2.7542 2.00000 204 -2.7539 2.00000 205 -2.7339 2.00000 206 -2.7207 2.00000 207 -2.7043 2.00000 208 -2.6890 2.00000 209 -2.5803 2.00000 210 -2.5479 2.00000 211 -2.4590 2.00000 212 -2.4563 2.00000 213 -2.4086 2.00000 214 -2.4074 2.00000 215 -2.3657 2.00000 216 -2.3609 2.00000 217 -2.3542 2.00000 218 -2.3213 2.00000 219 -2.2680 2.00000 220 -2.1656 2.00000 221 -2.1231 2.00000 222 -2.1029 2.00000 223 -2.0924 2.00000 224 -1.9771 2.00000 225 -1.9719 2.00000 226 -1.9500 2.00000 227 -1.9427 2.00000 228 -1.9292 2.00000 229 -1.7133 2.00000 230 -1.7100 2.00000 231 -1.6969 2.00000 232 -1.6831 2.00000 233 -1.6755 2.00000 234 -1.6292 2.00000 235 -1.5826 2.00000 236 -1.5794 2.00000 237 -1.4753 2.00000 238 -1.4748 2.00000 239 -1.4346 2.00000 240 -1.3697 2.00000 241 -1.3693 2.00000 242 -1.3448 2.00000 243 -1.3154 2.00000 244 -1.3127 2.00000 245 -1.2919 2.00000 246 -1.2625 2.00000 247 -1.2566 2.00000 248 -1.2451 2.00000 249 -1.2170 2.00000 250 -1.1852 2.00000 251 -1.1743 2.00000 252 -1.1387 2.00000 253 -1.1361 2.00000 254 -1.1334 2.00000 255 -1.1003 2.00000 256 -1.0955 2.00000 257 -1.0845 2.00000 258 -1.0469 2.00000 259 -1.0374 2.00000 260 -1.0273 2.00000 261 -1.0204 2.00000 262 -1.0060 2.00000 263 -0.9976 2.00000 264 -0.9966 2.00000 265 -0.9723 2.00000 266 -0.9577 2.00000 267 -0.9488 2.00000 268 -0.9346 2.00000 269 -0.9132 2.00000 270 -0.8916 2.00000 271 -0.8695 2.00000 272 -0.8366 2.00000 273 -0.8364 2.00000 274 -0.7999 2.00000 275 -0.7464 2.00000 276 -0.7334 2.00000 277 -0.7211 2.00000 278 -0.6787 2.00000 279 -0.5384 2.00000 280 -0.5273 2.00000 281 4.7700 0.00000 282 4.9314 0.00000 283 5.8463 0.00000 284 5.9151 0.00000 285 6.1833 0.00000 286 6.3691 0.00000 287 6.3957 0.00000 288 6.4990 0.00000 289 6.6432 0.00000 290 6.7626 0.00000 291 6.8811 0.00000 292 6.9718 0.00000 293 7.0155 0.00000 294 7.0371 0.00000 295 7.0526 0.00000 296 7.1865 0.00000 297 7.1910 0.00000 298 7.2968 0.00000 299 7.3099 0.00000 300 7.3211 0.00000 301 7.3897 0.00000 302 7.4035 0.00000 303 7.5023 0.00000 304 7.5548 0.00000 305 7.5713 0.00000 306 7.6101 0.00000 307 7.6495 0.00000 308 7.6530 0.00000 309 7.6737 0.00000 310 7.7308 0.00000 311 7.7497 0.00000 312 7.7754 0.00000 313 7.7975 0.00000 314 7.8179 0.00000 315 7.8547 0.00000 316 7.9044 0.00000 317 7.9235 0.00000 318 7.9693 0.00000 319 8.0006 0.00000 320 8.0265 0.00000 321 8.0513 0.00000 322 8.1089 0.00000 323 8.1141 0.00000 324 8.1652 0.00000 325 8.2289 0.00000 326 8.2301 0.00000 327 8.2501 0.00000 328 8.2702 0.00000 329 8.3282 0.00000 330 8.3370 0.00000 331 8.3490 0.00000 332 8.3974 0.00000 333 8.4343 0.00000 334 8.4786 0.00000 335 8.5179 0.00000 336 8.5648 0.00000 337 8.5663 0.00000 338 8.6129 0.00000 339 8.6337 0.00000 340 8.6941 0.00000 341 8.7112 0.00000 342 8.7153 0.00000 343 8.7308 0.00000 344 8.7607 0.00000 345 8.7787 0.00000 346 8.8156 0.00000 347 8.8867 0.00000 348 8.9154 0.00000 349 8.9274 0.00000 350 8.9585 0.00000 351 8.9797 0.00000 352 9.0159 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2556 2.00000 2 -28.2556 2.00000 3 -27.8924 2.00000 4 -27.8923 2.00000 5 -27.8129 2.00000 6 -27.8129 2.00000 7 -27.8068 2.00000 8 -27.8067 2.00000 9 -23.5752 2.00000 10 -23.5695 2.00000 11 -23.5129 2.00000 12 -23.5069 2.00000 13 -23.2769 2.00000 14 -23.2696 2.00000 15 -23.2153 2.00000 16 -23.2125 2.00000 17 -20.1253 2.00000 18 -20.1010 2.00000 19 -20.0648 2.00000 20 -20.0434 2.00000 21 -19.9563 2.00000 22 -19.9381 2.00000 23 -19.9257 2.00000 24 -19.9241 2.00000 25 -19.8788 2.00000 26 -19.8572 2.00000 27 -19.8279 2.00000 28 -19.8238 2.00000 29 -19.7469 2.00000 30 -19.7442 2.00000 31 -19.7165 2.00000 32 -19.6951 2.00000 33 -19.6945 2.00000 34 -19.6888 2.00000 35 -19.6838 2.00000 36 -19.6668 2.00000 37 -19.4385 2.00000 38 -19.4107 2.00000 39 -19.3958 2.00000 40 -19.3881 2.00000 41 -19.3512 2.00000 42 -19.3322 2.00000 43 -19.3217 2.00000 44 -19.3165 2.00000 45 -19.3023 2.00000 46 -19.2961 2.00000 47 -19.2605 2.00000 48 -19.2276 2.00000 49 -19.2051 2.00000 50 -19.1881 2.00000 51 -19.1236 2.00000 52 -19.1030 2.00000 53 -19.0977 2.00000 54 -19.0866 2.00000 55 -19.0417 2.00000 56 -19.0414 2.00000 57 -19.0395 2.00000 58 -19.0212 2.00000 59 -18.9807 2.00000 60 -18.9595 2.00000 61 -18.9239 2.00000 62 -18.9002 2.00000 63 -13.5499 2.00000 64 -13.5487 2.00000 65 -13.0072 2.00000 66 -13.0028 2.00000 67 -12.9364 2.00000 68 -12.9348 2.00000 69 -12.8748 2.00000 70 -12.8711 2.00000 71 -11.7556 2.00000 72 -11.7552 2.00000 73 -11.7541 2.00000 74 -11.7534 2.00000 75 -11.7303 2.00000 76 -11.7300 2.00000 77 -11.4271 2.00000 78 -11.4222 2.00000 79 -11.3992 2.00000 80 -11.3974 2.00000 81 -11.3928 2.00000 82 -11.3906 2.00000 83 -11.3786 2.00000 84 -11.3783 2.00000 85 -11.3537 2.00000 86 -11.3530 2.00000 87 -11.3267 2.00000 88 -11.3223 2.00000 89 -11.3005 2.00000 90 -11.2977 2.00000 91 -11.2968 2.00000 92 -11.2946 2.00000 93 -11.2852 2.00000 94 -11.2829 2.00000 95 -9.6230 2.00000 96 -9.4502 2.00000 97 -9.4087 2.00000 98 -9.2669 2.00000 99 -9.2401 2.00000 100 -9.0634 2.00000 101 -9.0520 2.00000 102 -8.8260 2.00000 103 -8.1644 2.00000 104 -8.0525 2.00000 105 -7.9737 2.00000 106 -7.9076 2.00000 107 -7.8856 2.00000 108 -7.8551 2.00000 109 -7.8154 2.00000 110 -7.8044 2.00000 111 -7.7846 2.00000 112 -7.6599 2.00000 113 -7.6594 2.00000 114 -7.6564 2.00000 115 -7.6327 2.00000 116 -7.6187 2.00000 117 -7.5634 2.00000 118 -7.5531 2.00000 119 -7.5014 2.00000 120 -7.4726 2.00000 121 -7.4146 2.00000 122 -7.3885 2.00000 123 -7.3530 2.00000 124 -7.2550 2.00000 125 -7.1460 2.00000 126 -7.1446 2.00000 127 -7.1287 2.00000 128 -7.0585 2.00000 129 -6.9793 2.00000 130 -6.9101 2.00000 131 -6.7719 2.00000 132 -6.7709 2.00000 133 -6.7676 2.00000 134 -6.7160 2.00000 135 -6.6826 2.00000 136 -6.6761 2.00000 137 -6.6019 2.00000 138 -6.5606 2.00000 139 -6.5276 2.00000 140 -6.4101 2.00000 141 -6.4057 2.00000 142 -6.3878 2.00000 143 -6.2761 2.00000 144 -6.2601 2.00000 145 -6.1274 2.00000 146 -6.0882 2.00000 147 -5.9058 2.00000 148 -5.8983 2.00000 149 -5.5504 2.00000 150 -5.4497 2.00000 151 -5.3959 2.00000 152 -5.3299 2.00000 153 -5.1259 2.00000 154 -5.0972 2.00000 155 -5.0261 2.00000 156 -5.0158 2.00000 157 -4.9595 2.00000 158 -4.8542 2.00000 159 -4.7999 2.00000 160 -4.7437 2.00000 161 -4.6727 2.00000 162 -4.6380 2.00000 163 -4.6236 2.00000 164 -4.5443 2.00000 165 -4.5307 2.00000 166 -4.5164 2.00000 167 -4.3478 2.00000 168 -4.3176 2.00000 169 -3.9883 2.00000 170 -3.8729 2.00000 171 -3.8547 2.00000 172 -3.8120 2.00000 173 -3.7755 2.00000 174 -3.7688 2.00000 175 -3.6758 2.00000 176 -3.6510 2.00000 177 -3.6364 2.00000 178 -3.5838 2.00000 179 -3.5612 2.00000 180 -3.5536 2.00000 181 -3.4536 2.00000 182 -3.4185 2.00000 183 -3.3968 2.00000 184 -3.3849 2.00000 185 -3.3565 2.00000 186 -3.3334 2.00000 187 -3.3175 2.00000 188 -3.3009 2.00000 189 -3.2686 2.00000 190 -3.2519 2.00000 191 -3.2149 2.00000 192 -3.1743 2.00000 193 -3.1443 2.00000 194 -3.0998 2.00000 195 -3.0687 2.00000 196 -3.0373 2.00000 197 -3.0208 2.00000 198 -2.9755 2.00000 199 -2.9633 2.00000 200 -2.8907 2.00000 201 -2.8764 2.00000 202 -2.8238 2.00000 203 -2.7629 2.00000 204 -2.7544 2.00000 205 -2.7528 2.00000 206 -2.7196 2.00000 207 -2.7124 2.00000 208 -2.6747 2.00000 209 -2.5916 2.00000 210 -2.5419 2.00000 211 -2.4839 2.00000 212 -2.4478 2.00000 213 -2.3983 2.00000 214 -2.3962 2.00000 215 -2.3810 2.00000 216 -2.3629 2.00000 217 -2.3568 2.00000 218 -2.2659 2.00000 219 -2.2591 2.00000 220 -2.2045 2.00000 221 -2.1120 2.00000 222 -2.1047 2.00000 223 -2.0986 2.00000 224 -1.9835 2.00000 225 -1.9806 2.00000 226 -1.9654 2.00000 227 -1.9441 2.00000 228 -1.9217 2.00000 229 -1.7118 2.00000 230 -1.7021 2.00000 231 -1.6988 2.00000 232 -1.6860 2.00000 233 -1.6771 2.00000 234 -1.6287 2.00000 235 -1.5797 2.00000 236 -1.5763 2.00000 237 -1.4678 2.00000 238 -1.4665 2.00000 239 -1.4537 2.00000 240 -1.3954 2.00000 241 -1.3745 2.00000 242 -1.3275 2.00000 243 -1.3253 2.00000 244 -1.3219 2.00000 245 -1.2904 2.00000 246 -1.2762 2.00000 247 -1.2330 2.00000 248 -1.2240 2.00000 249 -1.2205 2.00000 250 -1.1892 2.00000 251 -1.1713 2.00000 252 -1.1448 2.00000 253 -1.1446 2.00000 254 -1.1249 2.00000 255 -1.0942 2.00000 256 -1.0738 2.00000 257 -1.0728 2.00000 258 -1.0670 2.00000 259 -1.0429 2.00000 260 -1.0386 2.00000 261 -1.0385 2.00000 262 -1.0292 2.00000 263 -0.9814 2.00000 264 -0.9792 2.00000 265 -0.9727 2.00000 266 -0.9549 2.00000 267 -0.9528 2.00000 268 -0.9189 2.00000 269 -0.8986 2.00000 270 -0.8838 2.00000 271 -0.8794 2.00000 272 -0.8592 2.00000 273 -0.8355 2.00000 274 -0.8007 2.00000 275 -0.7417 2.00000 276 -0.7402 2.00000 277 -0.7195 2.00000 278 -0.6870 2.00000 279 -0.5354 2.00000 280 -0.5200 2.00000 281 4.9577 0.00000 282 5.1289 0.00000 283 5.2054 0.00000 284 5.7276 0.00000 285 6.3071 0.00000 286 6.3787 0.00000 287 6.5906 0.00000 288 6.6646 0.00000 289 6.7443 0.00000 290 6.8395 0.00000 291 6.8574 0.00000 292 6.8946 0.00000 293 7.0101 0.00000 294 7.1193 0.00000 295 7.1281 0.00000 296 7.1373 0.00000 297 7.1687 0.00000 298 7.2453 0.00000 299 7.2592 0.00000 300 7.3076 0.00000 301 7.3586 0.00000 302 7.4940 0.00000 303 7.5235 0.00000 304 7.5453 0.00000 305 7.6013 0.00000 306 7.6335 0.00000 307 7.6370 0.00000 308 7.6714 0.00000 309 7.6855 0.00000 310 7.6929 0.00000 311 7.7712 0.00000 312 7.7758 0.00000 313 7.7831 0.00000 314 7.8289 0.00000 315 7.8353 0.00000 316 7.8785 0.00000 317 7.9152 0.00000 318 7.9160 0.00000 319 7.9187 0.00000 320 8.0216 0.00000 321 8.0281 0.00000 322 8.0566 0.00000 323 8.1648 0.00000 324 8.2025 0.00000 325 8.2135 0.00000 326 8.2264 0.00000 327 8.2463 0.00000 328 8.2650 0.00000 329 8.3598 0.00000 330 8.3853 0.00000 331 8.4029 0.00000 332 8.4476 0.00000 333 8.4695 0.00000 334 8.5016 0.00000 335 8.5023 0.00000 336 8.5086 0.00000 337 8.5550 0.00000 338 8.5563 0.00000 339 8.6128 0.00000 340 8.6256 0.00000 341 8.6665 0.00000 342 8.6688 0.00000 343 8.6979 0.00000 344 8.8028 0.00000 345 8.8042 0.00000 346 8.8078 0.00000 347 8.8154 0.00000 348 8.8386 0.00000 349 8.8756 0.00000 350 8.9570 0.00000 351 8.9774 0.00000 352 8.9777 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2556 2.00000 2 -28.2556 2.00000 3 -27.8924 2.00000 4 -27.8923 2.00000 5 -27.8129 2.00000 6 -27.8129 2.00000 7 -27.8068 2.00000 8 -27.8067 2.00000 9 -23.5764 2.00000 10 -23.5678 2.00000 11 -23.5112 2.00000 12 -23.5084 2.00000 13 -23.2763 2.00000 14 -23.2707 2.00000 15 -23.2163 2.00000 16 -23.2118 2.00000 17 -20.1306 2.00000 18 -20.0972 2.00000 19 -20.0788 2.00000 20 -20.0295 2.00000 21 -19.9566 2.00000 22 -19.9436 2.00000 23 -19.9205 2.00000 24 -19.9202 2.00000 25 -19.8717 2.00000 26 -19.8639 2.00000 27 -19.8255 2.00000 28 -19.8226 2.00000 29 -19.7469 2.00000 30 -19.7440 2.00000 31 -19.7153 2.00000 32 -19.7125 2.00000 33 -19.6952 2.00000 34 -19.6875 2.00000 35 -19.6829 2.00000 36 -19.6570 2.00000 37 -19.4364 2.00000 38 -19.4124 2.00000 39 -19.3905 2.00000 40 -19.3874 2.00000 41 -19.3424 2.00000 42 -19.3410 2.00000 43 -19.3214 2.00000 44 -19.3176 2.00000 45 -19.3007 2.00000 46 -19.2951 2.00000 47 -19.2481 2.00000 48 -19.2369 2.00000 49 -19.2198 2.00000 50 -19.1798 2.00000 51 -19.1220 2.00000 52 -19.1056 2.00000 53 -19.0996 2.00000 54 -19.0868 2.00000 55 -19.0429 2.00000 56 -19.0424 2.00000 57 -19.0407 2.00000 58 -19.0226 2.00000 59 -18.9800 2.00000 60 -18.9592 2.00000 61 -18.9239 2.00000 62 -18.9001 2.00000 63 -13.5519 2.00000 64 -13.5514 2.00000 65 -13.0091 2.00000 66 -13.0041 2.00000 67 -12.9290 2.00000 68 -12.9280 2.00000 69 -12.8750 2.00000 70 -12.8705 2.00000 71 -11.7564 2.00000 72 -11.7548 2.00000 73 -11.7546 2.00000 74 -11.7540 2.00000 75 -11.7324 2.00000 76 -11.7318 2.00000 77 -11.4276 2.00000 78 -11.4223 2.00000 79 -11.3989 2.00000 80 -11.3984 2.00000 81 -11.3927 2.00000 82 -11.3911 2.00000 83 -11.3794 2.00000 84 -11.3787 2.00000 85 -11.3540 2.00000 86 -11.3522 2.00000 87 -11.3268 2.00000 88 -11.3224 2.00000 89 -11.2994 2.00000 90 -11.2981 2.00000 91 -11.2975 2.00000 92 -11.2951 2.00000 93 -11.2855 2.00000 94 -11.2827 2.00000 95 -9.5807 2.00000 96 -9.3966 2.00000 97 -9.3727 2.00000 98 -9.3004 2.00000 99 -9.2042 2.00000 100 -9.1010 2.00000 101 -9.0854 2.00000 102 -8.9264 2.00000 103 -8.1251 2.00000 104 -8.1084 2.00000 105 -8.0324 2.00000 106 -7.8915 2.00000 107 -7.8802 2.00000 108 -7.8650 2.00000 109 -7.8177 2.00000 110 -7.7857 2.00000 111 -7.7649 2.00000 112 -7.6976 2.00000 113 -7.6868 2.00000 114 -7.6509 2.00000 115 -7.6283 2.00000 116 -7.5907 2.00000 117 -7.5865 2.00000 118 -7.5340 2.00000 119 -7.4830 2.00000 120 -7.4808 2.00000 121 -7.4511 2.00000 122 -7.3415 2.00000 123 -7.3313 2.00000 124 -7.2503 2.00000 125 -7.2274 2.00000 126 -7.1357 2.00000 127 -7.0538 2.00000 128 -7.0342 2.00000 129 -6.8915 2.00000 130 -6.8910 2.00000 131 -6.8421 2.00000 132 -6.8022 2.00000 133 -6.7319 2.00000 134 -6.7263 2.00000 135 -6.7007 2.00000 136 -6.6721 2.00000 137 -6.5590 2.00000 138 -6.5239 2.00000 139 -6.4922 2.00000 140 -6.4585 2.00000 141 -6.4417 2.00000 142 -6.3297 2.00000 143 -6.3276 2.00000 144 -6.2980 2.00000 145 -6.1137 2.00000 146 -6.1023 2.00000 147 -5.9170 2.00000 148 -5.8787 2.00000 149 -5.5356 2.00000 150 -5.4695 2.00000 151 -5.3371 2.00000 152 -5.3166 2.00000 153 -5.1569 2.00000 154 -5.0829 2.00000 155 -5.0428 2.00000 156 -5.0110 2.00000 157 -4.9920 2.00000 158 -4.8377 2.00000 159 -4.7599 2.00000 160 -4.7275 2.00000 161 -4.7133 2.00000 162 -4.6761 2.00000 163 -4.6382 2.00000 164 -4.5394 2.00000 165 -4.4945 2.00000 166 -4.4607 2.00000 167 -4.4276 2.00000 168 -4.3997 2.00000 169 -3.9476 2.00000 170 -3.9356 2.00000 171 -3.8882 2.00000 172 -3.7862 2.00000 173 -3.7545 2.00000 174 -3.7329 2.00000 175 -3.6483 2.00000 176 -3.6325 2.00000 177 -3.5572 2.00000 178 -3.4952 2.00000 179 -3.4890 2.00000 180 -3.4743 2.00000 181 -3.4702 2.00000 182 -3.4005 2.00000 183 -3.3723 2.00000 184 -3.3707 2.00000 185 -3.3446 2.00000 186 -3.3367 2.00000 187 -3.3013 2.00000 188 -3.2882 2.00000 189 -3.2878 2.00000 190 -3.2429 2.00000 191 -3.2297 2.00000 192 -3.2104 2.00000 193 -3.1809 2.00000 194 -3.1252 2.00000 195 -3.1048 2.00000 196 -3.0697 2.00000 197 -3.0452 2.00000 198 -3.0323 2.00000 199 -2.9710 2.00000 200 -2.9442 2.00000 201 -2.8999 2.00000 202 -2.8241 2.00000 203 -2.8117 2.00000 204 -2.8005 2.00000 205 -2.7843 2.00000 206 -2.7770 2.00000 207 -2.7101 2.00000 208 -2.6963 2.00000 209 -2.5675 2.00000 210 -2.5520 2.00000 211 -2.4723 2.00000 212 -2.4317 2.00000 213 -2.4183 2.00000 214 -2.4027 2.00000 215 -2.3694 2.00000 216 -2.3631 2.00000 217 -2.3232 2.00000 218 -2.2026 2.00000 219 -2.1946 2.00000 220 -2.1741 2.00000 221 -2.1223 2.00000 222 -2.1101 2.00000 223 -2.0597 2.00000 224 -1.9791 2.00000 225 -1.9587 2.00000 226 -1.9561 2.00000 227 -1.9543 2.00000 228 -1.9466 2.00000 229 -1.6982 2.00000 230 -1.6852 2.00000 231 -1.6843 2.00000 232 -1.6802 2.00000 233 -1.6675 2.00000 234 -1.6536 2.00000 235 -1.6022 2.00000 236 -1.5897 2.00000 237 -1.4948 2.00000 238 -1.4575 2.00000 239 -1.4488 2.00000 240 -1.3756 2.00000 241 -1.3562 2.00000 242 -1.3355 2.00000 243 -1.3289 2.00000 244 -1.3105 2.00000 245 -1.2948 2.00000 246 -1.2710 2.00000 247 -1.2353 2.00000 248 -1.2294 2.00000 249 -1.2164 2.00000 250 -1.1774 2.00000 251 -1.1692 2.00000 252 -1.1366 2.00000 253 -1.1334 2.00000 254 -1.1162 2.00000 255 -1.1062 2.00000 256 -1.0912 2.00000 257 -1.0788 2.00000 258 -1.0727 2.00000 259 -1.0703 2.00000 260 -1.0317 2.00000 261 -1.0313 2.00000 262 -1.0235 2.00000 263 -0.9997 2.00000 264 -0.9951 2.00000 265 -0.9896 2.00000 266 -0.9866 2.00000 267 -0.9395 2.00000 268 -0.9306 2.00000 269 -0.9292 2.00000 270 -0.8880 2.00000 271 -0.8772 2.00000 272 -0.8402 2.00000 273 -0.8330 2.00000 274 -0.8291 2.00000 275 -0.7583 2.00000 276 -0.7307 2.00000 277 -0.7223 2.00000 278 -0.7207 2.00000 279 -0.5330 2.00000 280 -0.5119 2.00000 281 4.9809 0.00000 282 5.2053 0.00000 283 5.9491 0.00000 284 5.9772 0.00000 285 6.0716 0.00000 286 6.1887 0.00000 287 6.3167 0.00000 288 6.5308 0.00000 289 6.5328 0.00000 290 6.5950 0.00000 291 6.7983 0.00000 292 6.8153 0.00000 293 6.8519 0.00000 294 6.9289 0.00000 295 7.0623 0.00000 296 7.0938 0.00000 297 7.1377 0.00000 298 7.1861 0.00000 299 7.1909 0.00000 300 7.3424 0.00000 301 7.3748 0.00000 302 7.4261 0.00000 303 7.4769 0.00000 304 7.5365 0.00000 305 7.5850 0.00000 306 7.5964 0.00000 307 7.6437 0.00000 308 7.6530 0.00000 309 7.7369 0.00000 310 7.8079 0.00000 311 7.8125 0.00000 312 7.8360 0.00000 313 7.8374 0.00000 314 7.8550 0.00000 315 7.8742 0.00000 316 7.9202 0.00000 317 7.9927 0.00000 318 8.0343 0.00000 319 8.0450 0.00000 320 8.0808 0.00000 321 8.1267 0.00000 322 8.1544 0.00000 323 8.1690 0.00000 324 8.1763 0.00000 325 8.2732 0.00000 326 8.2808 0.00000 327 8.2865 0.00000 328 8.3464 0.00000 329 8.3527 0.00000 330 8.3621 0.00000 331 8.3684 0.00000 332 8.4848 0.00000 333 8.5184 0.00000 334 8.5187 0.00000 335 8.5477 0.00000 336 8.5814 0.00000 337 8.5884 0.00000 338 8.6415 0.00000 339 8.6477 0.00000 340 8.6700 0.00000 341 8.6751 0.00000 342 8.7195 0.00000 343 8.7254 0.00000 344 8.7440 0.00000 345 8.8381 0.00000 346 8.8553 0.00000 347 8.8582 0.00000 348 8.8809 0.00000 349 8.9121 0.00000 350 8.9136 0.00000 351 8.9889 0.00000 352 9.0005 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2556 2.00000 2 -28.2556 2.00000 3 -27.8924 2.00000 4 -27.8924 2.00000 5 -27.8129 2.00000 6 -27.8129 2.00000 7 -27.8068 2.00000 8 -27.8068 2.00000 9 -23.5757 2.00000 10 -23.5685 2.00000 11 -23.5120 2.00000 12 -23.5076 2.00000 13 -23.2768 2.00000 14 -23.2703 2.00000 15 -23.2159 2.00000 16 -23.2123 2.00000 17 -20.1304 2.00000 18 -20.0971 2.00000 19 -20.0791 2.00000 20 -20.0297 2.00000 21 -19.9543 2.00000 22 -19.9424 2.00000 23 -19.9225 2.00000 24 -19.9223 2.00000 25 -19.8694 2.00000 26 -19.8641 2.00000 27 -19.8253 2.00000 28 -19.8248 2.00000 29 -19.7457 2.00000 30 -19.7455 2.00000 31 -19.7180 2.00000 32 -19.7097 2.00000 33 -19.6930 2.00000 34 -19.6870 2.00000 35 -19.6854 2.00000 36 -19.6564 2.00000 37 -19.4344 2.00000 38 -19.4124 2.00000 39 -19.3932 2.00000 40 -19.3876 2.00000 41 -19.3465 2.00000 42 -19.3367 2.00000 43 -19.3197 2.00000 44 -19.3197 2.00000 45 -19.3005 2.00000 46 -19.2942 2.00000 47 -19.2542 2.00000 48 -19.2324 2.00000 49 -19.2126 2.00000 50 -19.1852 2.00000 51 -19.1226 2.00000 52 -19.1052 2.00000 53 -19.1000 2.00000 54 -19.0862 2.00000 55 -19.0439 2.00000 56 -19.0416 2.00000 57 -19.0411 2.00000 58 -19.0219 2.00000 59 -18.9801 2.00000 60 -18.9591 2.00000 61 -18.9239 2.00000 62 -18.9003 2.00000 63 -13.5518 2.00000 64 -13.5515 2.00000 65 -13.0069 2.00000 66 -13.0065 2.00000 67 -12.9287 2.00000 68 -12.9283 2.00000 69 -12.8727 2.00000 70 -12.8725 2.00000 71 -11.7560 2.00000 72 -11.7555 2.00000 73 -11.7544 2.00000 74 -11.7541 2.00000 75 -11.7322 2.00000 76 -11.7320 2.00000 77 -11.4255 2.00000 78 -11.4254 2.00000 79 -11.3995 2.00000 80 -11.3992 2.00000 81 -11.3895 2.00000 82 -11.3893 2.00000 83 -11.3812 2.00000 84 -11.3806 2.00000 85 -11.3529 2.00000 86 -11.3528 2.00000 87 -11.3246 2.00000 88 -11.3245 2.00000 89 -11.2985 2.00000 90 -11.2982 2.00000 91 -11.2970 2.00000 92 -11.2968 2.00000 93 -11.2840 2.00000 94 -11.2839 2.00000 95 -9.5805 2.00000 96 -9.3962 2.00000 97 -9.3721 2.00000 98 -9.2932 2.00000 99 -9.2059 2.00000 100 -9.1099 2.00000 101 -9.0879 2.00000 102 -8.9214 2.00000 103 -8.1251 2.00000 104 -8.1066 2.00000 105 -8.0344 2.00000 106 -7.8977 2.00000 107 -7.8877 2.00000 108 -7.8414 2.00000 109 -7.8183 2.00000 110 -7.7836 2.00000 111 -7.7579 2.00000 112 -7.7449 2.00000 113 -7.7032 2.00000 114 -7.6182 2.00000 115 -7.6051 2.00000 116 -7.5823 2.00000 117 -7.5775 2.00000 118 -7.5595 2.00000 119 -7.4869 2.00000 120 -7.4705 2.00000 121 -7.4414 2.00000 122 -7.3433 2.00000 123 -7.3432 2.00000 124 -7.2488 2.00000 125 -7.2398 2.00000 126 -7.1275 2.00000 127 -7.0551 2.00000 128 -7.0314 2.00000 129 -6.9088 2.00000 130 -6.8762 2.00000 131 -6.8408 2.00000 132 -6.8125 2.00000 133 -6.7356 2.00000 134 -6.7071 2.00000 135 -6.7062 2.00000 136 -6.6959 2.00000 137 -6.5453 2.00000 138 -6.4974 2.00000 139 -6.4868 2.00000 140 -6.4807 2.00000 141 -6.4380 2.00000 142 -6.3278 2.00000 143 -6.3187 2.00000 144 -6.3158 2.00000 145 -6.1137 2.00000 146 -6.1008 2.00000 147 -5.9075 2.00000 148 -5.8892 2.00000 149 -5.5131 2.00000 150 -5.4790 2.00000 151 -5.3418 2.00000 152 -5.3348 2.00000 153 -5.1208 2.00000 154 -5.1180 2.00000 155 -5.0559 2.00000 156 -5.0127 2.00000 157 -4.9181 2.00000 158 -4.9015 2.00000 159 -4.7338 2.00000 160 -4.7184 2.00000 161 -4.7141 2.00000 162 -4.6899 2.00000 163 -4.5995 2.00000 164 -4.5909 2.00000 165 -4.4949 2.00000 166 -4.4655 2.00000 167 -4.4319 2.00000 168 -4.3953 2.00000 169 -3.9519 2.00000 170 -3.9436 2.00000 171 -3.8773 2.00000 172 -3.7678 2.00000 173 -3.7555 2.00000 174 -3.7418 2.00000 175 -3.6551 2.00000 176 -3.6219 2.00000 177 -3.5434 2.00000 178 -3.5013 2.00000 179 -3.4939 2.00000 180 -3.4864 2.00000 181 -3.4828 2.00000 182 -3.3876 2.00000 183 -3.3793 2.00000 184 -3.3701 2.00000 185 -3.3503 2.00000 186 -3.3211 2.00000 187 -3.3197 2.00000 188 -3.2863 2.00000 189 -3.2640 2.00000 190 -3.2410 2.00000 191 -3.2276 2.00000 192 -3.2030 2.00000 193 -3.1935 2.00000 194 -3.1006 2.00000 195 -3.0974 2.00000 196 -3.0870 2.00000 197 -3.0333 2.00000 198 -3.0212 2.00000 199 -2.9523 2.00000 200 -2.9485 2.00000 201 -2.8949 2.00000 202 -2.8888 2.00000 203 -2.8175 2.00000 204 -2.8023 2.00000 205 -2.7828 2.00000 206 -2.7578 2.00000 207 -2.7152 2.00000 208 -2.7049 2.00000 209 -2.5609 2.00000 210 -2.5317 2.00000 211 -2.4682 2.00000 212 -2.4368 2.00000 213 -2.4132 2.00000 214 -2.4063 2.00000 215 -2.3740 2.00000 216 -2.3511 2.00000 217 -2.3311 2.00000 218 -2.2262 2.00000 219 -2.2062 2.00000 220 -2.1496 2.00000 221 -2.1143 2.00000 222 -2.1140 2.00000 223 -2.0659 2.00000 224 -1.9752 2.00000 225 -1.9731 2.00000 226 -1.9675 2.00000 227 -1.9595 2.00000 228 -1.9380 2.00000 229 -1.7053 2.00000 230 -1.6816 2.00000 231 -1.6746 2.00000 232 -1.6739 2.00000 233 -1.6691 2.00000 234 -1.6480 2.00000 235 -1.6085 2.00000 236 -1.5751 2.00000 237 -1.5043 2.00000 238 -1.4560 2.00000 239 -1.4506 2.00000 240 -1.3761 2.00000 241 -1.3579 2.00000 242 -1.3387 2.00000 243 -1.3245 2.00000 244 -1.3097 2.00000 245 -1.2891 2.00000 246 -1.2710 2.00000 247 -1.2649 2.00000 248 -1.2215 2.00000 249 -1.2015 2.00000 250 -1.1798 2.00000 251 -1.1651 2.00000 252 -1.1553 2.00000 253 -1.1436 2.00000 254 -1.1321 2.00000 255 -1.1239 2.00000 256 -1.0840 2.00000 257 -1.0748 2.00000 258 -1.0488 2.00000 259 -1.0379 2.00000 260 -1.0341 2.00000 261 -1.0079 2.00000 262 -1.0048 2.00000 263 -0.9943 2.00000 264 -0.9930 2.00000 265 -0.9883 2.00000 266 -0.9717 2.00000 267 -0.9715 2.00000 268 -0.9521 2.00000 269 -0.9149 2.00000 270 -0.8969 2.00000 271 -0.8706 2.00000 272 -0.8677 2.00000 273 -0.8311 2.00000 274 -0.8288 2.00000 275 -0.7877 2.00000 276 -0.7392 2.00000 277 -0.7237 2.00000 278 -0.6740 2.00000 279 -0.5350 2.00000 280 -0.5258 2.00000 281 5.1539 0.00000 282 5.4574 0.00000 283 5.5204 0.00000 284 5.6040 0.00000 285 6.1259 0.00000 286 6.1883 0.00000 287 6.3630 0.00000 288 6.5006 0.00000 289 6.5188 0.00000 290 6.6519 0.00000 291 6.8351 0.00000 292 6.8558 0.00000 293 6.9585 0.00000 294 7.0933 0.00000 295 7.1054 0.00000 296 7.1316 0.00000 297 7.1699 0.00000 298 7.2541 0.00000 299 7.2749 0.00000 300 7.2940 0.00000 301 7.3919 0.00000 302 7.4178 0.00000 303 7.4299 0.00000 304 7.5635 0.00000 305 7.5758 0.00000 306 7.5990 0.00000 307 7.6506 0.00000 308 7.6690 0.00000 309 7.6866 0.00000 310 7.7239 0.00000 311 7.7882 0.00000 312 7.8242 0.00000 313 7.8278 0.00000 314 7.8639 0.00000 315 7.9038 0.00000 316 7.9377 0.00000 317 7.9570 0.00000 318 7.9741 0.00000 319 8.0360 0.00000 320 8.0542 0.00000 321 8.0954 0.00000 322 8.1581 0.00000 323 8.1940 0.00000 324 8.2024 0.00000 325 8.2303 0.00000 326 8.2454 0.00000 327 8.2832 0.00000 328 8.2937 0.00000 329 8.3447 0.00000 330 8.3731 0.00000 331 8.3983 0.00000 332 8.4042 0.00000 333 8.4171 0.00000 334 8.4977 0.00000 335 8.5248 0.00000 336 8.5645 0.00000 337 8.5875 0.00000 338 8.6011 0.00000 339 8.6148 0.00000 340 8.6861 0.00000 341 8.7104 0.00000 342 8.7481 0.00000 343 8.7883 0.00000 344 8.8279 0.00000 345 8.8411 0.00000 346 8.8697 0.00000 347 8.8973 0.00000 348 8.9119 0.00000 349 8.9230 0.00000 350 8.9582 0.00000 351 8.9971 0.00000 352 9.0231 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2556 2.00000 2 -28.2556 2.00000 3 -27.8924 2.00000 4 -27.8923 2.00000 5 -27.8129 2.00000 6 -27.8129 2.00000 7 -27.8068 2.00000 8 -27.8067 2.00000 9 -23.5749 2.00000 10 -23.5693 2.00000 11 -23.5128 2.00000 12 -23.5068 2.00000 13 -23.2772 2.00000 14 -23.2699 2.00000 15 -23.2154 2.00000 16 -23.2127 2.00000 17 -20.1306 2.00000 18 -20.0973 2.00000 19 -20.0788 2.00000 20 -20.0288 2.00000 21 -19.9524 2.00000 22 -19.9434 2.00000 23 -19.9271 2.00000 24 -19.9209 2.00000 25 -19.8664 2.00000 26 -19.8643 2.00000 27 -19.8266 2.00000 28 -19.8250 2.00000 29 -19.7471 2.00000 30 -19.7443 2.00000 31 -19.7197 2.00000 32 -19.7073 2.00000 33 -19.6921 2.00000 34 -19.6888 2.00000 35 -19.6858 2.00000 36 -19.6556 2.00000 37 -19.4323 2.00000 38 -19.4126 2.00000 39 -19.3953 2.00000 40 -19.3878 2.00000 41 -19.3513 2.00000 42 -19.3323 2.00000 43 -19.3218 2.00000 44 -19.3176 2.00000 45 -19.3004 2.00000 46 -19.2936 2.00000 47 -19.2599 2.00000 48 -19.2247 2.00000 49 -19.2097 2.00000 50 -19.1890 2.00000 51 -19.1231 2.00000 52 -19.1055 2.00000 53 -19.1005 2.00000 54 -19.0861 2.00000 55 -19.0447 2.00000 56 -19.0417 2.00000 57 -19.0406 2.00000 58 -19.0212 2.00000 59 -18.9800 2.00000 60 -18.9590 2.00000 61 -18.9239 2.00000 62 -18.9005 2.00000 63 -13.5521 2.00000 64 -13.5512 2.00000 65 -13.0088 2.00000 66 -13.0044 2.00000 67 -12.9293 2.00000 68 -12.9274 2.00000 69 -12.8750 2.00000 70 -12.8703 2.00000 71 -11.7570 2.00000 72 -11.7546 2.00000 73 -11.7543 2.00000 74 -11.7542 2.00000 75 -11.7323 2.00000 76 -11.7320 2.00000 77 -11.4275 2.00000 78 -11.4225 2.00000 79 -11.3993 2.00000 80 -11.3980 2.00000 81 -11.3933 2.00000 82 -11.3906 2.00000 83 -11.3796 2.00000 84 -11.3789 2.00000 85 -11.3536 2.00000 86 -11.3530 2.00000 87 -11.3271 2.00000 88 -11.3220 2.00000 89 -11.2996 2.00000 90 -11.2987 2.00000 91 -11.2971 2.00000 92 -11.2948 2.00000 93 -11.2855 2.00000 94 -11.2826 2.00000 95 -9.5800 2.00000 96 -9.3957 2.00000 97 -9.3712 2.00000 98 -9.2854 2.00000 99 -9.2096 2.00000 100 -9.1134 2.00000 101 -9.0949 2.00000 102 -8.9164 2.00000 103 -8.1263 2.00000 104 -8.1055 2.00000 105 -8.0354 2.00000 106 -7.9088 2.00000 107 -7.8736 2.00000 108 -7.8440 2.00000 109 -7.8172 2.00000 110 -7.7948 2.00000 111 -7.7766 2.00000 112 -7.7067 2.00000 113 -7.6903 2.00000 114 -7.6483 2.00000 115 -7.6182 2.00000 116 -7.5785 2.00000 117 -7.5772 2.00000 118 -7.5224 2.00000 119 -7.4887 2.00000 120 -7.4742 2.00000 121 -7.4403 2.00000 122 -7.3655 2.00000 123 -7.3387 2.00000 124 -7.2676 2.00000 125 -7.2242 2.00000 126 -7.1187 2.00000 127 -7.0548 2.00000 128 -7.0181 2.00000 129 -6.9101 2.00000 130 -6.9000 2.00000 131 -6.8342 2.00000 132 -6.7777 2.00000 133 -6.7720 2.00000 134 -6.7615 2.00000 135 -6.6915 2.00000 136 -6.6667 2.00000 137 -6.5243 2.00000 138 -6.4953 2.00000 139 -6.4875 2.00000 140 -6.4849 2.00000 141 -6.4373 2.00000 142 -6.3415 2.00000 143 -6.3267 2.00000 144 -6.2978 2.00000 145 -6.1269 2.00000 146 -6.0843 2.00000 147 -5.9014 2.00000 148 -5.9008 2.00000 149 -5.5312 2.00000 150 -5.4214 2.00000 151 -5.3770 2.00000 152 -5.3318 2.00000 153 -5.1405 2.00000 154 -5.1054 2.00000 155 -5.0574 2.00000 156 -5.0059 2.00000 157 -4.9787 2.00000 158 -4.8340 2.00000 159 -4.7320 2.00000 160 -4.7126 2.00000 161 -4.7125 2.00000 162 -4.6981 2.00000 163 -4.6391 2.00000 164 -4.5731 2.00000 165 -4.4882 2.00000 166 -4.4731 2.00000 167 -4.4268 2.00000 168 -4.4011 2.00000 169 -3.9526 2.00000 170 -3.9361 2.00000 171 -3.8925 2.00000 172 -3.7761 2.00000 173 -3.7613 2.00000 174 -3.7152 2.00000 175 -3.6410 2.00000 176 -3.6093 2.00000 177 -3.5305 2.00000 178 -3.5253 2.00000 179 -3.5073 2.00000 180 -3.4888 2.00000 181 -3.4624 2.00000 182 -3.4239 2.00000 183 -3.3864 2.00000 184 -3.3554 2.00000 185 -3.3183 2.00000 186 -3.3147 2.00000 187 -3.3132 2.00000 188 -3.2786 2.00000 189 -3.2685 2.00000 190 -3.2420 2.00000 191 -3.2384 2.00000 192 -3.1994 2.00000 193 -3.1944 2.00000 194 -3.1248 2.00000 195 -3.1124 2.00000 196 -3.0980 2.00000 197 -3.0300 2.00000 198 -2.9978 2.00000 199 -2.9653 2.00000 200 -2.9346 2.00000 201 -2.8845 2.00000 202 -2.8802 2.00000 203 -2.8308 2.00000 204 -2.8068 2.00000 205 -2.7831 2.00000 206 -2.7380 2.00000 207 -2.7115 2.00000 208 -2.6984 2.00000 209 -2.5967 2.00000 210 -2.5147 2.00000 211 -2.4561 2.00000 212 -2.4536 2.00000 213 -2.4136 2.00000 214 -2.3863 2.00000 215 -2.3827 2.00000 216 -2.3534 2.00000 217 -2.3326 2.00000 218 -2.2155 2.00000 219 -2.1971 2.00000 220 -2.1626 2.00000 221 -2.1234 2.00000 222 -2.1231 2.00000 223 -2.0682 2.00000 224 -1.9988 2.00000 225 -1.9658 2.00000 226 -1.9567 2.00000 227 -1.9545 2.00000 228 -1.9529 2.00000 229 -1.7020 2.00000 230 -1.6883 2.00000 231 -1.6705 2.00000 232 -1.6686 2.00000 233 -1.6584 2.00000 234 -1.6505 2.00000 235 -1.6000 2.00000 236 -1.5741 2.00000 237 -1.4925 2.00000 238 -1.4614 2.00000 239 -1.4476 2.00000 240 -1.4075 2.00000 241 -1.3557 2.00000 242 -1.3434 2.00000 243 -1.3321 2.00000 244 -1.3300 2.00000 245 -1.3075 2.00000 246 -1.2855 2.00000 247 -1.2308 2.00000 248 -1.2290 2.00000 249 -1.1809 2.00000 250 -1.1740 2.00000 251 -1.1712 2.00000 252 -1.1530 2.00000 253 -1.1258 2.00000 254 -1.0959 2.00000 255 -1.0921 2.00000 256 -1.0829 2.00000 257 -1.0744 2.00000 258 -1.0743 2.00000 259 -1.0650 2.00000 260 -1.0469 2.00000 261 -1.0213 2.00000 262 -1.0103 2.00000 263 -0.9987 2.00000 264 -0.9933 2.00000 265 -0.9874 2.00000 266 -0.9652 2.00000 267 -0.9477 2.00000 268 -0.9295 2.00000 269 -0.9164 2.00000 270 -0.8971 2.00000 271 -0.8858 2.00000 272 -0.8682 2.00000 273 -0.8314 2.00000 274 -0.8266 2.00000 275 -0.8013 2.00000 276 -0.7483 2.00000 277 -0.7175 2.00000 278 -0.6814 2.00000 279 -0.5255 2.00000 280 -0.5244 2.00000 281 5.2423 0.00000 282 5.4703 0.00000 283 5.6813 0.00000 284 5.7162 0.00000 285 5.7928 0.00000 286 5.9357 0.00000 287 6.1056 0.00000 288 6.4378 0.00000 289 6.7417 0.00000 290 6.7623 0.00000 291 6.9024 0.00000 292 7.0078 0.00000 293 7.0181 0.00000 294 7.0784 0.00000 295 7.1055 0.00000 296 7.1591 0.00000 297 7.1876 0.00000 298 7.2185 0.00000 299 7.2592 0.00000 300 7.3496 0.00000 301 7.4000 0.00000 302 7.4841 0.00000 303 7.5305 0.00000 304 7.5334 0.00000 305 7.5554 0.00000 306 7.6265 0.00000 307 7.6622 0.00000 308 7.6721 0.00000 309 7.6838 0.00000 310 7.7709 0.00000 311 7.7844 0.00000 312 7.8032 0.00000 313 7.8044 0.00000 314 7.8699 0.00000 315 7.8961 0.00000 316 7.9212 0.00000 317 7.9576 0.00000 318 7.9795 0.00000 319 8.0120 0.00000 320 8.0361 0.00000 321 8.0585 0.00000 322 8.0949 0.00000 323 8.1259 0.00000 324 8.1822 0.00000 325 8.1877 0.00000 326 8.2170 0.00000 327 8.2315 0.00000 328 8.2976 0.00000 329 8.3559 0.00000 330 8.3888 0.00000 331 8.3902 0.00000 332 8.4329 0.00000 333 8.4773 0.00000 334 8.5179 0.00000 335 8.5232 0.00000 336 8.5642 0.00000 337 8.6058 0.00000 338 8.6087 0.00000 339 8.6190 0.00000 340 8.6281 0.00000 341 8.6886 0.00000 342 8.7026 0.00000 343 8.7177 0.00000 344 8.8101 0.00000 345 8.8140 0.00000 346 8.9078 0.00000 347 8.9269 0.00000 348 8.9509 0.00000 349 8.9837 0.00000 350 8.9927 0.00000 351 9.0162 0.00000 352 9.0239 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.089 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.089 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.798 -0.000 -0.000 -16.550 -0.000 -0.000 -0.001 -0.001 -0.000 -16.800 0.000 -0.000 -16.552 0.000 -0.001 -0.001 -0.000 0.000 -16.798 -0.000 0.000 -16.550 -0.000 -0.000 -16.550 -0.000 -0.000 -16.298 -0.000 -0.000 -0.001 -0.001 -0.000 -16.552 0.000 -0.000 -16.300 0.000 -0.001 -0.001 -0.000 0.000 -16.550 -0.000 0.000 -16.298 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.012 -0.020 0.000 0.013 0.020 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.069 0.004 0.000 -0.060 0.007 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.178 0.000 0.000 -1.179 0.000 0.000 0.030 0.006 0.000 0.000 0.000 -0.012 0.069 0.000 3.045 -0.048 0.000 -1.074 0.047 0.000 0.000 0.029 -0.014 -0.005 -0.020 0.004 0.000 -0.048 3.236 0.000 0.047 -1.241 0.000 0.000 -0.015 -0.010 -0.011 0.000 0.000 -1.179 0.000 0.000 1.192 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.013 -0.060 0.000 -1.074 0.047 0.000 1.112 -0.047 0.000 0.000 -0.023 0.014 0.004 0.020 0.007 0.000 0.047 -1.241 0.000 -0.047 1.258 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.029 -0.015 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.014 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908179 Edisp (eV): -12.29993 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.95542 1126.95542 1126.95542 Ewald -5132.69100 -8220.06988 -7129.43331 0.00000 -0.00013 386.11994 Hartree 6067.93400 3982.69901 4422.10072 -0.00000 -0.00000 270.25150 E(xc) -2508.48239 -2513.28164 -2509.53710 0.00003 0.00000 1.11349 Local -9188.12611 -4238.52569 -5549.28684 0.00026 0.00003 -639.26115 n-local -683.59398 -692.96220 -682.98686 0.00271 -0.00301 -2.33850 augment 156.69632 170.67418 155.61658 -0.00026 0.00010 -0.41891 Kinetic 10175.19941 10399.41086 10180.67873 0.06522 -0.00076 -15.89610 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99025 -15.00094 -13.63885 0.00000 -0.00000 0.45199 ------------------------------------------------------------------------------------- Total -0.09860 -0.10088 0.46849 0.00000 0.00000 0.02226 in kB -0.10310 -0.10549 0.48988 0.00000 0.00000 0.02328 external pressure = 0.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.21 direct lattice vectors reciprocal lattice vectors 19.916252838 0.000000000 -0.225290484 0.050265306 -0.062246843 0.004867259 9.958126419 8.032535911 -0.112645242 0.000000000 0.124493686 0.000000000 -0.928432286 0.000000000 9.588133406 0.001181074 0.000000000 0.104409952 length of vectors 19.917527028 12.794475522 9.632979224 0.080155852 0.124493686 0.104416632 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.868E-07 0.548E+02 0.125E+03 -.103E-04 -.552E+02 0.448E+00 0.000E+00 0.365E+00 -.515E-02 0.907E-07 -.639E-03 0.125E+03 -.868E-07 -.548E+02 -.125E+03 0.103E-04 0.552E+02 -.448E+00 0.000E+00 -.365E+00 0.515E-02 -.907E-07 0.639E-03 -.141E+03 -.255E-05 0.608E+02 0.140E+03 0.195E-04 -.611E+02 0.592E+00 0.000E+00 0.262E+00 -.174E-02 -.105E-06 -.483E-03 0.141E+03 0.255E-05 -.608E+02 -.140E+03 -.195E-04 0.611E+02 -.592E+00 0.000E+00 -.262E+00 0.174E-02 0.105E-06 0.483E-03 -.353E+02 -.746E+02 -.640E+02 0.347E+02 0.741E+02 0.645E+02 0.545E+00 0.537E+00 -.392E+00 -.358E-02 0.518E-03 -.100E-03 0.353E+02 -.746E+02 0.640E+02 -.347E+02 0.741E+02 -.645E+02 -.545E+00 0.537E+00 0.392E+00 0.358E-02 0.518E-03 0.100E-03 0.353E+02 0.746E+02 0.640E+02 -.347E+02 -.741E+02 -.645E+02 -.545E+00 -.537E+00 0.392E+00 0.358E-02 -.518E-03 0.100E-03 -.353E+02 0.746E+02 -.640E+02 0.347E+02 -.741E+02 0.645E+02 0.545E+00 -.537E+00 -.392E+00 -.358E-02 -.518E-03 -.100E-03 -.760E-12 -.258E-13 -.221E-11 0.383E-13 0.289E-14 -.588E-14 0.271E-24 0.000E+00 0.000E+00 -.626E-12 0.147E-11 0.449E-12 0.248E-13 -.500E-14 0.184E-13 0.855E-14 -.900E-14 0.183E-13 -.452E-25 0.000E+00 0.000E+00 -.199E-12 -.327E-12 0.649E-12 -.838E-13 0.197E-13 -.416E-14 0.170E-13 0.107E-13 0.222E-14 0.258E-25 0.000E+00 0.000E+00 0.500E-12 -.104E-11 0.193E-11 0.102E-11 0.318E-11 0.228E-11 0.769E-14 0.999E-14 0.206E-13 -.162E-24 0.000E+00 0.000E+00 -.161E-12 -.283E-12 0.704E-12 -.130E+01 0.463E+00 0.132E+01 0.128E+01 -.294E+00 -.167E+01 0.257E-01 -.148E+00 0.358E+00 0.166E-04 0.197E-03 0.268E-03 0.130E+01 0.463E+00 -.132E+01 -.128E+01 -.294E+00 0.167E+01 -.257E-01 -.148E+00 -.358E+00 -.166E-04 0.197E-03 -.268E-03 0.130E+01 -.463E+00 -.132E+01 -.128E+01 0.294E+00 0.167E+01 -.257E-01 0.148E+00 -.358E+00 -.166E-04 -.197E-03 -.268E-03 -.130E+01 -.463E+00 0.132E+01 0.128E+01 0.294E+00 -.167E+01 0.257E-01 0.148E+00 0.358E+00 0.166E-04 -.197E-03 0.268E-03 -.537E+02 0.447E+01 -.528E+01 0.528E+02 -.644E+01 0.587E+01 0.945E+00 0.198E+01 -.596E+00 -.512E-02 0.136E-02 -.286E-02 0.537E+02 0.447E+01 0.528E+01 -.528E+02 -.644E+01 -.587E+01 -.945E+00 0.198E+01 0.596E+00 0.512E-02 0.136E-02 0.286E-02 0.537E+02 -.447E+01 0.528E+01 -.528E+02 0.644E+01 -.587E+01 -.945E+00 -.198E+01 0.596E+00 0.512E-02 -.136E-02 0.286E-02 -.537E+02 -.447E+01 -.528E+01 0.528E+02 0.644E+01 0.587E+01 0.945E+00 -.198E+01 -.596E+00 -.512E-02 -.136E-02 -.286E-02 0.521E+02 -.433E+01 0.119E+02 -.547E+02 0.588E+01 -.119E+02 0.249E+01 -.155E+01 -.166E-01 0.303E-02 0.143E-02 0.137E-02 -.521E+02 -.433E+01 -.119E+02 0.547E+02 0.588E+01 0.119E+02 -.249E+01 -.155E+01 0.166E-01 -.303E-02 0.143E-02 -.137E-02 -.521E+02 0.433E+01 -.119E+02 0.547E+02 -.588E+01 0.119E+02 -.249E+01 0.155E+01 0.166E-01 -.303E-02 -.143E-02 -.137E-02 0.521E+02 0.433E+01 0.119E+02 -.547E+02 -.588E+01 -.119E+02 0.249E+01 0.155E+01 -.166E-01 0.303E-02 -.143E-02 0.137E-02 0.121E+02 -.182E-06 -.559E+02 -.125E+02 0.105E-04 0.561E+02 0.376E+00 0.000E+00 -.228E+00 -.117E-02 -.815E-07 0.293E-02 -.121E+02 0.182E-06 0.559E+02 0.125E+02 -.105E-04 -.561E+02 -.376E+00 0.000E+00 0.228E+00 0.117E-02 0.815E-07 -.293E-02 0.375E+02 -.729E-07 0.752E+02 -.380E+02 0.773E-05 -.756E+02 0.588E+00 0.000E+00 0.438E+00 -.278E-02 -.598E-07 0.362E-02 -.375E+02 0.729E-07 -.752E+02 0.380E+02 -.773E-05 0.756E+02 -.588E+00 0.000E+00 -.438E+00 0.278E-02 0.598E-07 -.362E-02 0.216E+02 -.824E+02 0.308E+02 -.218E+02 0.826E+02 -.313E+02 0.220E+00 -.155E+00 0.401E+00 -.236E-02 0.108E-02 -.772E-04 -.216E+02 -.824E+02 -.308E+02 0.218E+02 0.826E+02 0.313E+02 -.220E+00 -.155E+00 -.401E+00 0.236E-02 0.108E-02 0.771E-04 -.216E+02 0.824E+02 -.308E+02 0.218E+02 -.826E+02 0.313E+02 -.220E+00 0.155E+00 -.401E+00 0.236E-02 -.108E-02 0.772E-04 0.216E+02 0.824E+02 0.308E+02 -.218E+02 -.826E+02 -.313E+02 0.220E+00 0.155E+00 0.401E+00 -.236E-02 -.108E-02 -.771E-04 0.240E+02 -.229E+03 0.998E+02 -.339E+02 0.264E+03 -.120E+03 0.999E+01 -.354E+02 0.202E+02 -.303E-02 0.353E-02 -.210E-02 -.240E+02 -.229E+03 -.998E+02 0.339E+02 0.264E+03 0.120E+03 -.999E+01 -.354E+02 -.202E+02 0.303E-02 0.353E-02 0.210E-02 -.240E+02 0.229E+03 -.998E+02 0.339E+02 -.264E+03 0.120E+03 -.999E+01 0.354E+02 -.202E+02 0.303E-02 -.353E-02 0.210E-02 0.240E+02 0.229E+03 0.998E+02 -.339E+02 -.264E+03 -.120E+03 0.999E+01 0.354E+02 0.202E+02 -.303E-02 -.353E-02 -.210E-02 0.108E+02 0.236E+03 0.113E+03 -.196E+02 -.272E+03 -.135E+03 0.878E+01 0.359E+02 0.223E+02 -.308E-02 -.692E-03 0.802E-03 -.108E+02 0.236E+03 -.113E+03 0.196E+02 -.272E+03 0.135E+03 -.878E+01 0.359E+02 -.223E+02 0.308E-02 -.692E-03 -.802E-03 -.108E+02 -.236E+03 -.113E+03 0.196E+02 0.272E+03 0.135E+03 -.878E+01 -.359E+02 -.223E+02 0.308E-02 0.692E-03 -.802E-03 0.108E+02 -.236E+03 0.113E+03 -.196E+02 0.272E+03 -.135E+03 0.878E+01 -.359E+02 0.223E+02 -.308E-02 0.692E-03 0.802E-03 0.359E+02 0.146E+02 -.235E+03 -.500E+02 -.166E+02 0.276E+03 0.142E+02 0.207E+01 -.411E+02 -.183E-02 0.254E-03 -.266E-02 -.359E+02 0.146E+02 0.235E+03 0.500E+02 -.166E+02 -.276E+03 -.142E+02 0.207E+01 0.411E+02 0.183E-02 0.254E-03 0.266E-02 -.359E+02 -.146E+02 0.235E+03 0.500E+02 0.166E+02 -.276E+03 -.142E+02 -.207E+01 0.411E+02 0.183E-02 -.254E-03 0.266E-02 0.359E+02 -.146E+02 -.235E+03 -.500E+02 0.166E+02 0.276E+03 0.142E+02 -.207E+01 -.411E+02 -.183E-02 -.254E-03 -.266E-02 -.121E+02 -.204E+03 0.983E+02 0.375E+01 0.238E+03 -.115E+03 0.842E+01 -.340E+02 0.162E+02 -.313E-02 0.229E-02 0.215E-04 0.121E+02 -.204E+03 -.983E+02 -.375E+01 0.238E+03 0.115E+03 -.842E+01 -.340E+02 -.162E+02 0.313E-02 0.229E-02 -.215E-04 0.121E+02 0.204E+03 -.983E+02 -.375E+01 -.238E+03 0.115E+03 -.842E+01 0.340E+02 -.162E+02 0.313E-02 -.229E-02 -.215E-04 -.121E+02 0.204E+03 0.983E+02 0.375E+01 -.238E+03 -.115E+03 0.842E+01 0.340E+02 0.162E+02 -.313E-02 -.229E-02 0.215E-04 0.677E+01 0.195E+03 0.103E+03 -.171E+02 -.227E+03 -.119E+03 0.104E+02 0.322E+02 0.161E+02 -.327E-02 -.299E-02 -.185E-02 -.677E+01 0.195E+03 -.103E+03 0.171E+02 -.227E+03 0.119E+03 -.104E+02 0.322E+02 -.161E+02 0.327E-02 -.299E-02 0.185E-02 -.677E+01 -.195E+03 -.103E+03 0.171E+02 0.227E+03 0.119E+03 -.104E+02 -.322E+02 -.161E+02 0.327E-02 0.299E-02 0.185E-02 0.677E+01 -.195E+03 0.103E+03 -.171E+02 0.227E+03 -.119E+03 0.104E+02 -.322E+02 0.161E+02 -.327E-02 0.299E-02 -.185E-02 0.252E+02 -.138E+02 -.225E+03 -.377E+02 0.155E+02 0.264E+03 0.126E+02 -.167E+01 -.388E+02 -.318E-02 0.139E-02 0.152E-02 -.252E+02 -.138E+02 0.225E+03 0.377E+02 0.155E+02 -.264E+03 -.126E+02 -.167E+01 0.388E+02 0.318E-02 0.139E-02 -.152E-02 -.252E+02 0.138E+02 0.225E+03 0.377E+02 -.155E+02 -.264E+03 -.126E+02 0.167E+01 0.388E+02 0.318E-02 -.139E-02 -.152E-02 0.252E+02 0.138E+02 -.225E+03 -.377E+02 -.155E+02 0.264E+03 0.126E+02 0.167E+01 -.388E+02 -.318E-02 -.139E-02 0.152E-02 -.247E+03 -.470E+02 -.122E+02 0.287E+03 0.533E+02 0.162E+02 -.403E+02 -.630E+01 -.404E+01 -.419E-02 0.762E-03 0.474E-04 0.247E+03 -.470E+02 0.122E+02 -.287E+03 0.533E+02 -.162E+02 0.403E+02 -.630E+01 0.404E+01 0.419E-02 0.762E-03 -.474E-04 0.247E+03 0.470E+02 0.122E+02 -.287E+03 -.533E+02 -.162E+02 0.403E+02 0.630E+01 0.404E+01 0.419E-02 -.762E-03 -.474E-04 -.247E+03 0.470E+02 -.122E+02 0.287E+03 -.533E+02 0.162E+02 -.403E+02 0.630E+01 -.404E+01 -.419E-02 -.762E-03 0.474E-04 -.279E+03 0.169E+02 -.238E+01 0.326E+03 -.185E+02 0.347E+01 -.469E+02 0.164E+01 -.113E+01 0.155E-02 0.428E-03 -.249E-03 0.279E+03 0.169E+02 0.238E+01 -.326E+03 -.185E+02 -.347E+01 0.469E+02 0.164E+01 0.113E+01 -.155E-02 0.429E-03 0.249E-03 0.279E+03 -.169E+02 0.238E+01 -.326E+03 0.185E+02 -.347E+01 0.469E+02 -.164E+01 0.113E+01 -.155E-02 -.428E-03 0.249E-03 -.279E+03 -.169E+02 -.238E+01 0.326E+03 0.185E+02 0.347E+01 -.469E+02 -.164E+01 -.113E+01 0.155E-02 -.429E-03 -.249E-03 -.132E+02 0.615E-05 -.124E+03 -.537E+00 0.207E-05 0.919E+02 0.137E+02 -.271E-19 0.325E+02 -.452E-02 0.348E-07 0.112E-02 0.132E+02 -.615E-05 0.124E+03 0.537E+00 -.207E-05 -.919E+02 -.137E+02 0.271E-19 -.325E+02 0.452E-02 -.348E-07 -.112E-02 0.738E+00 0.353E-05 -.110E+03 -.504E+01 -.391E-06 0.776E+02 0.430E+01 0.000E+00 0.329E+02 -.831E-03 -.808E-08 -.129E-02 -.738E+00 -.353E-05 0.110E+03 0.504E+01 0.391E-06 -.776E+02 -.430E+01 0.000E+00 -.329E+02 0.831E-03 0.808E-08 0.129E-02 0.268E+02 0.533E+02 -.718E+00 -.317E+02 -.213E+02 -.951E+01 0.496E+01 -.320E+02 0.102E+02 -.906E-03 0.109E-03 0.936E-03 -.268E+02 0.533E+02 0.718E+00 0.317E+02 -.213E+02 0.951E+01 -.496E+01 -.320E+02 -.102E+02 0.906E-03 0.109E-03 -.936E-03 -.268E+02 -.533E+02 0.718E+00 0.317E+02 0.213E+02 0.951E+01 -.496E+01 0.320E+02 -.102E+02 0.906E-03 -.109E-03 -.936E-03 0.268E+02 -.533E+02 -.718E+00 -.317E+02 0.213E+02 -.951E+01 0.496E+01 0.320E+02 0.102E+02 -.906E-03 -.109E-03 0.936E-03 0.189E+02 -.107E+03 0.157E+03 -.536E+02 0.999E+02 -.175E+03 0.347E+02 0.687E+01 0.187E+02 -.149E-02 0.517E-03 0.547E-03 -.189E+02 -.107E+03 -.157E+03 0.536E+02 0.999E+02 0.175E+03 -.347E+02 0.687E+01 -.187E+02 0.149E-02 0.517E-03 -.547E-03 -.189E+02 0.107E+03 -.157E+03 0.536E+02 -.999E+02 0.175E+03 -.347E+02 -.687E+01 -.187E+02 0.149E-02 -.517E-03 -.547E-03 0.189E+02 0.107E+03 0.157E+03 -.536E+02 -.999E+02 -.175E+03 0.347E+02 -.687E+01 0.187E+02 -.149E-02 -.517E-03 0.547E-03 0.233E+02 0.104E+03 0.120E+03 -.603E+02 -.915E+02 -.123E+03 0.370E+02 -.120E+02 0.314E+01 -.811E-05 0.909E-03 -.228E-02 -.233E+02 0.104E+03 -.120E+03 0.603E+02 -.915E+02 0.123E+03 -.370E+02 -.120E+02 -.314E+01 0.814E-05 0.909E-03 0.228E-02 -.233E+02 -.104E+03 -.120E+03 0.603E+02 0.915E+02 0.123E+03 -.370E+02 0.120E+02 -.314E+01 0.811E-05 -.909E-03 0.228E-02 0.233E+02 -.104E+03 0.120E+03 -.603E+02 0.915E+02 -.123E+03 0.370E+02 0.120E+02 0.314E+01 -.814E-05 -.909E-03 -.228E-02 -.160E+02 0.352E+02 -.289E+02 0.374E+02 -.132E+02 0.421E+02 -.214E+02 -.220E+02 -.132E+02 -.166E-02 0.352E-03 0.387E-04 0.160E+02 0.352E+02 0.289E+02 -.374E+02 -.132E+02 -.421E+02 0.214E+02 -.220E+02 0.132E+02 0.166E-02 0.352E-03 -.387E-04 0.160E+02 -.352E+02 0.289E+02 -.374E+02 0.132E+02 -.421E+02 0.214E+02 0.220E+02 0.132E+02 0.166E-02 -.352E-03 -.387E-04 -.160E+02 -.352E+02 -.289E+02 0.374E+02 0.132E+02 0.421E+02 -.214E+02 0.220E+02 -.132E+02 -.166E-02 -.352E-03 0.387E-04 0.344E+02 -.427E-05 -.528E+02 -.627E+02 -.124E-05 0.300E+02 0.283E+02 0.000E+00 0.228E+02 -.281E-02 0.271E-07 -.277E-02 -.344E+02 0.427E-05 0.528E+02 0.627E+02 0.124E-05 -.300E+02 -.283E+02 0.000E+00 -.228E+02 0.281E-02 -.271E-07 0.277E-02 -.735E+02 0.691E-07 -.376E+02 0.814E+02 0.466E-07 0.391E+02 -.788E+01 0.000E+00 -.147E+01 -.487E-03 -.217E-07 0.416E-04 0.735E+02 -.691E-07 0.376E+02 -.814E+02 -.466E-07 -.391E+02 0.788E+01 0.000E+00 0.147E+01 0.487E-03 0.217E-07 -.416E-04 0.317E+02 0.784E-06 -.942E+02 -.357E+02 0.458E-06 0.102E+03 0.408E+01 -.212E-21 -.744E+01 -.105E-03 -.956E-08 -.181E-03 -.317E+02 -.784E-06 0.942E+02 0.357E+02 -.458E-06 -.102E+03 -.408E+01 0.212E-21 0.744E+01 0.105E-03 0.956E-08 0.181E-03 -.535E+02 0.238E-06 -.391E+02 0.603E+02 0.371E-07 0.419E+02 -.680E+01 0.000E+00 -.280E+01 -.468E-04 0.774E-08 -.253E-04 0.535E+02 -.238E-06 0.391E+02 -.603E+02 -.371E-07 -.419E+02 0.680E+01 0.000E+00 0.280E+01 0.468E-04 -.774E-08 0.253E-04 0.482E+02 -.730E-07 -.900E+02 -.534E+02 0.151E-06 0.967E+02 0.519E+01 -.212E-21 -.667E+01 -.250E-03 0.235E-08 0.344E-04 -.482E+02 0.730E-07 0.900E+02 0.534E+02 -.151E-06 -.967E+02 -.519E+01 0.212E-21 0.667E+01 0.250E-03 -.235E-08 -.344E-04 -.361E+02 0.274E+02 -.491E+02 0.405E+02 -.293E+02 0.543E+02 -.440E+01 0.192E+01 -.520E+01 0.371E-04 -.748E-04 0.326E-04 0.361E+02 0.274E+02 0.491E+02 -.405E+02 -.293E+02 -.543E+02 0.440E+01 0.192E+01 0.520E+01 -.371E-04 -.748E-04 -.326E-04 0.361E+02 -.274E+02 0.491E+02 -.405E+02 0.293E+02 -.543E+02 0.440E+01 -.192E+01 0.520E+01 -.371E-04 0.748E-04 -.326E-04 -.361E+02 -.274E+02 -.491E+02 0.405E+02 0.293E+02 0.543E+02 -.440E+01 -.192E+01 -.520E+01 0.371E-04 0.748E-04 0.326E-04 0.417E+02 0.656E+02 0.191E+02 -.459E+02 -.718E+02 -.209E+02 0.418E+01 0.615E+01 0.182E+01 -.465E-03 -.748E-04 0.405E-06 -.417E+02 0.656E+02 -.191E+02 0.459E+02 -.718E+02 0.209E+02 -.418E+01 0.615E+01 -.182E+01 0.465E-03 -.748E-04 -.405E-06 -.417E+02 -.656E+02 -.191E+02 0.459E+02 0.718E+02 0.209E+02 -.418E+01 -.615E+01 -.182E+01 0.465E-03 0.748E-04 -.405E-06 0.417E+02 -.656E+02 0.191E+02 -.459E+02 0.718E+02 -.209E+02 0.418E+01 -.615E+01 0.182E+01 -.465E-03 0.748E-04 0.405E-06 -.629E+02 -.191E+02 0.461E+02 0.699E+02 0.188E+02 -.496E+02 -.699E+01 0.277E+00 0.349E+01 -.546E-03 0.511E-04 0.354E-04 0.629E+02 -.191E+02 -.461E+02 -.699E+02 0.188E+02 0.496E+02 0.699E+01 0.277E+00 -.349E+01 0.546E-03 0.511E-04 -.354E-04 0.629E+02 0.191E+02 -.461E+02 -.699E+02 -.188E+02 0.496E+02 0.699E+01 -.277E+00 -.349E+01 0.546E-03 -.511E-04 -.354E-04 -.629E+02 0.191E+02 0.461E+02 0.699E+02 -.188E+02 -.496E+02 -.699E+01 -.277E+00 0.349E+01 -.546E-03 -.511E-04 0.354E-04 -.180E+02 -.456E+02 -.242E+02 0.192E+02 0.491E+02 0.312E+02 -.117E+01 -.354E+01 -.691E+01 -.229E-03 0.169E-03 0.301E-03 0.180E+02 -.456E+02 0.242E+02 -.192E+02 0.491E+02 -.312E+02 0.117E+01 -.354E+01 0.691E+01 0.229E-03 0.169E-03 -.301E-03 0.180E+02 0.456E+02 0.242E+02 -.192E+02 -.491E+02 -.312E+02 0.117E+01 0.354E+01 0.691E+01 0.229E-03 -.169E-03 -.301E-03 -.180E+02 0.456E+02 -.242E+02 0.192E+02 -.491E+02 0.312E+02 -.117E+01 0.354E+01 -.691E+01 -.229E-03 -.169E-03 0.301E-03 -.525E+02 0.267E+02 0.662E+02 0.581E+02 -.271E+02 -.725E+02 -.559E+01 0.366E+00 0.626E+01 -.306E-03 0.969E-04 -.808E-04 0.525E+02 0.267E+02 -.662E+02 -.581E+02 -.271E+02 0.725E+02 0.559E+01 0.366E+00 -.626E+01 0.306E-03 0.969E-04 0.807E-04 0.525E+02 -.267E+02 -.662E+02 -.581E+02 0.271E+02 0.725E+02 0.559E+01 -.366E+00 -.626E+01 0.306E-03 -.969E-04 0.808E-04 -.525E+02 -.267E+02 0.662E+02 0.581E+02 0.271E+02 -.725E+02 -.559E+01 -.366E+00 0.626E+01 -.306E-03 -.969E-04 -.807E-04 -.318E+02 0.498E+02 -.228E+02 0.345E+02 -.538E+02 0.291E+02 -.278E+01 0.396E+01 -.632E+01 -.198E-03 -.626E-04 -.385E-04 0.318E+02 0.498E+02 0.228E+02 -.345E+02 -.538E+02 -.291E+02 0.278E+01 0.396E+01 0.632E+01 0.198E-03 -.626E-04 0.385E-04 0.318E+02 -.498E+02 0.228E+02 -.345E+02 0.538E+02 -.291E+02 0.278E+01 -.396E+01 0.632E+01 0.198E-03 0.626E-04 0.385E-04 -.318E+02 -.498E+02 -.228E+02 0.345E+02 0.538E+02 0.291E+02 -.278E+01 -.396E+01 -.632E+01 -.198E-03 0.626E-04 -.385E-04 -.298E+01 0.801E+02 -.269E+01 0.372E+01 -.878E+02 0.205E+01 -.780E+00 0.766E+01 0.626E+00 -.172E-03 -.960E-04 0.403E-04 0.298E+01 0.801E+02 0.269E+01 -.372E+01 -.878E+02 -.205E+01 0.780E+00 0.766E+01 -.626E+00 0.172E-03 -.960E-04 -.403E-04 0.298E+01 -.801E+02 0.269E+01 -.372E+01 0.878E+02 -.205E+01 0.780E+00 -.766E+01 -.626E+00 0.172E-03 0.960E-04 -.403E-04 -.298E+01 -.801E+02 -.269E+01 0.372E+01 0.878E+02 0.205E+01 -.780E+00 -.766E+01 0.626E+00 -.172E-03 0.960E-04 0.403E-04 0.468E+02 -.104E+02 0.215E+02 -.536E+02 0.122E+02 -.253E+02 0.678E+01 -.179E+01 0.383E+01 -.559E-03 0.186E-03 0.865E-04 -.468E+02 -.104E+02 -.215E+02 0.536E+02 0.122E+02 0.253E+02 -.678E+01 -.179E+01 -.383E+01 0.559E-03 0.186E-03 -.865E-04 -.468E+02 0.104E+02 -.215E+02 0.536E+02 -.122E+02 0.253E+02 -.678E+01 0.179E+01 -.383E+01 0.559E-03 -.186E-03 -.865E-04 0.468E+02 0.104E+02 0.215E+02 -.536E+02 -.122E+02 -.253E+02 0.678E+01 0.179E+01 0.383E+01 -.559E-03 -.186E-03 0.865E-04 -.593E+02 -.871E-06 0.161E+02 0.663E+02 -.129E-05 -.186E+02 -.706E+01 0.847E-21 0.251E+01 -.908E-03 0.154E-07 -.253E-04 0.593E+02 0.871E-06 -.161E+02 -.663E+02 0.129E-05 0.186E+02 0.706E+01 -.847E-21 -.251E+01 0.908E-03 -.154E-07 0.253E-04 0.135E+02 -.701E-07 -.802E+02 -.139E+02 -.116E-06 0.884E+02 0.430E+00 0.000E+00 -.813E+01 -.498E-03 0.687E-08 -.300E-03 -.135E+02 0.701E-07 0.802E+02 0.139E+02 0.116E-06 -.884E+02 -.430E+00 0.000E+00 0.813E+01 0.498E-03 -.687E-08 0.300E-03 ----------------------------------------------------------------------------------------------- 0.611E-10 0.982E-10 -.452E-09 -.110E-12 0.613E-12 0.156E-12 0.799E-14 0.777E-14 -.231E-13 0.472E-12 0.962E-11 0.624E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43931 -0.00000 3.86766 -0.001556 -0.000000 -0.004939 5.54851 -0.00000 5.49518 0.001556 -0.000000 0.004939 2.93804 -0.00000 8.90133 -0.002194 -0.000000 0.005439 16.04978 -0.00000 0.46152 0.002194 -0.000000 -0.005439 23.02510 4.93710 7.80054 0.000985 0.001546 -0.006497 15.87898 4.93710 1.33702 -0.000985 0.001546 0.006497 5.92085 3.09544 1.44966 -0.000985 -0.001546 0.006497 13.06697 3.09544 7.91318 0.000985 -0.001546 -0.006497 9.49391 -0.00000 4.68142 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.51485 4.01627 4.73774 0.000000 -0.000000 -0.000000 14.47297 4.01627 4.62510 0.000000 -0.000000 -0.000000 19.72052 4.01784 2.13883 0.005924 -0.000169 0.006774 19.18355 4.01784 6.99873 -0.005924 -0.000169 -0.006774 9.22543 4.01470 7.11137 -0.005924 0.000169 -0.006774 9.76239 4.01470 2.25147 0.005924 0.000169 0.006774 21.34893 5.27770 4.71902 0.015860 0.002400 0.015962 17.55515 5.27770 4.41854 -0.015860 0.002400 -0.015962 7.59702 2.75483 4.53118 -0.015860 -0.002400 -0.015962 11.39080 2.75483 4.83166 0.015860 -0.002400 0.015962 17.05693 2.75370 9.27129 -0.030421 -0.003671 -0.017842 21.84714 2.75370 -0.13373 0.030421 -0.003671 0.017842 11.88901 5.27883 -0.02109 0.030421 0.003671 0.017842 7.09881 5.27883 9.38393 -0.030421 0.003671 -0.017842 3.90543 -0.00000 2.56674 -0.004080 -0.000000 0.007420 15.08239 -0.00000 6.79610 0.004080 -0.000000 -0.007420 2.27631 -0.00000 5.81423 -0.015147 -0.000000 0.001041 16.71151 -0.00000 3.54861 0.015147 -0.000000 -0.001041 23.44064 6.23799 1.01100 -0.005200 0.005259 -0.001032 15.46344 6.23799 8.12655 0.005200 0.005259 0.001032 5.50531 1.79455 8.23919 0.005200 -0.005259 0.001032 13.48251 1.79455 1.12365 -0.005200 -0.005259 -0.001032 20.45551 3.86564 8.58332 -0.001081 -0.012062 -0.003279 18.44856 3.86564 0.55423 0.001081 -0.012062 0.003279 8.49044 4.16690 0.66687 0.001081 0.012062 0.003279 10.49738 4.16690 8.69597 -0.001081 0.012062 -0.003279 20.93998 4.17091 3.82579 -0.002636 0.004137 -0.011157 17.96409 4.17091 5.31176 0.002636 0.004137 0.011157 8.00596 3.86163 5.42441 0.002636 -0.004137 0.011157 10.98186 3.86163 3.93844 -0.002636 -0.004137 -0.011157 20.77100 5.08888 6.06406 -0.018086 0.006687 0.003754 18.13307 5.08888 3.07350 0.018086 0.006687 -0.003754 8.17495 2.94365 3.18614 0.018086 -0.006687 -0.003754 10.81288 2.94365 6.17670 -0.018086 -0.006687 0.003754 20.90380 6.59316 4.13409 0.009152 -0.010960 -0.007720 18.00027 6.59316 5.00346 -0.009152 -0.010960 0.007720 8.04214 1.43938 5.11610 -0.009152 0.010960 0.007720 10.94568 1.43938 4.24674 0.009152 0.010960 -0.007720 20.40234 1.45129 8.88036 0.008247 0.027472 0.002595 18.50173 1.45129 0.25719 -0.008247 0.027472 -0.002595 8.54361 6.58124 0.36984 -0.008247 -0.027472 -0.002595 10.44421 6.58124 8.99300 0.008247 -0.027472 0.002595 21.31108 2.95598 1.24371 -0.014498 0.003160 0.019195 17.59300 2.95598 7.89384 0.014498 0.003160 -0.019195 7.63487 5.07655 8.00649 0.014498 -0.003160 -0.019195 11.35295 5.07655 1.35636 -0.014498 -0.003160 0.019195 22.83656 5.34814 4.82164 -0.018017 0.007560 -0.023817 16.06752 5.34814 4.31592 0.018017 0.007560 0.023817 6.10939 2.68440 4.42856 0.018017 -0.007560 0.023817 12.87843 2.68440 4.93428 -0.018017 -0.007560 -0.023817 3.40160 2.69818 0.11210 -0.021883 -0.004209 -0.009815 15.58623 2.69818 9.25074 0.021883 -0.004209 0.009815 25.54435 5.33436 9.13810 0.021883 0.004209 0.009815 13.35972 5.33436 -0.00054 -0.021883 0.004209 -0.009815 0.73703 -0.00000 1.93772 -0.013200 -0.000000 -0.000704 18.25079 -0.00000 7.42513 0.013200 -0.000000 0.000704 10.01449 -0.00000 6.64586 -0.003425 -0.000000 -0.001624 8.97333 -0.00000 2.71698 0.003425 -0.000000 0.001624 3.65917 2.74927 6.13289 -0.005835 0.008010 -0.016329 15.32865 2.74927 3.22995 0.005835 0.008010 0.016329 25.28677 5.28326 3.11730 0.005835 -0.008010 0.016329 13.61730 5.28326 6.02025 -0.005835 -0.008010 -0.016329 20.44589 5.84249 1.49149 0.014159 0.010775 -0.007277 18.45818 5.84249 7.64606 -0.014159 0.010775 0.007277 8.50005 2.19004 7.75871 -0.014159 -0.010775 0.007277 10.48777 2.19004 1.60414 0.014159 -0.010775 -0.007277 19.85537 2.20156 6.23176 0.008129 -0.009413 -0.004119 19.04870 2.20156 2.90580 -0.008129 -0.009413 0.004119 9.09057 5.83098 3.01844 -0.008129 0.009413 0.004119 9.89725 5.83098 6.34440 0.008129 0.009413 -0.004119 3.60934 2.99855 3.20037 0.012366 -0.006783 0.007863 15.37848 2.99855 6.16247 -0.012366 -0.006783 -0.007863 25.33661 5.03399 6.04983 -0.012366 0.006783 -0.007863 13.56747 5.03399 3.08773 0.012366 0.006783 0.007863 12.29822 -0.00000 7.91630 -0.028506 -0.000000 -0.005739 6.68960 -0.00000 1.44655 0.028506 -0.000000 0.005739 1.70055 -0.00000 2.13408 -0.012703 -0.000000 0.000203 17.28727 -0.00000 7.22876 0.012703 -0.000000 -0.000203 0.28084 -0.00000 2.79540 0.017815 -0.000000 0.011231 18.70698 -0.00000 6.56745 -0.017815 -0.000000 -0.011231 10.93258 -0.00000 7.04103 0.005450 -0.000000 0.000787 8.05524 -0.00000 2.32181 -0.005450 -0.000000 -0.000787 9.42173 -0.00000 7.41568 0.003441 -0.000000 -0.002677 9.56609 -0.00000 1.94716 -0.003441 -0.000000 0.002677 4.27914 2.45510 6.86725 0.016482 -0.009797 0.020064 14.70868 2.45510 2.49559 -0.016482 -0.009797 -0.020064 24.66681 5.57743 2.38295 -0.016482 0.009797 -0.020064 14.23727 5.57743 6.75461 0.016482 0.009797 0.020064 3.13082 1.94123 5.90614 -0.006950 -0.014060 -0.004665 15.85700 1.94123 3.45670 0.006950 -0.014060 0.004665 25.81513 6.09131 3.34406 0.006950 0.014060 0.004665 13.08894 6.09131 5.79350 -0.006950 0.014060 -0.004665 21.34169 5.81030 1.07223 -0.001189 -0.003810 -0.009513 17.56238 5.81030 8.06532 0.001189 -0.003810 0.009513 7.60425 2.22223 8.17797 0.001189 0.003810 0.009513 11.38357 2.22223 1.18487 -0.001189 0.003810 -0.009513 20.61581 6.28454 2.35905 -0.007037 0.003714 0.000904 18.28826 6.28454 6.77851 0.007037 0.003714 -0.000904 8.33013 1.74799 6.89115 0.007037 -0.003714 -0.000904 10.65769 1.74799 2.47169 -0.007037 -0.003714 0.000904 20.52146 2.15530 5.52188 0.002275 0.009233 -0.015042 18.38261 2.15530 3.61567 -0.002275 0.009233 0.015042 8.42449 5.87724 3.72832 -0.002275 -0.009233 0.015042 10.56333 5.87724 5.63453 0.002275 -0.009233 -0.015042 20.22342 1.70891 7.00408 -0.007454 -0.001920 -0.011377 18.68065 1.70891 2.13347 0.007454 -0.001920 0.011377 8.72252 6.32362 2.24611 0.007454 0.001920 0.011377 10.26530 6.32362 7.11673 -0.007454 0.001920 -0.011377 3.70034 2.01672 3.11401 -0.012561 0.013491 0.002727 15.28748 2.01672 6.24883 0.012561 0.013491 -0.002727 25.24561 6.01581 6.13618 0.012561 -0.013491 -0.002727 13.65847 6.01581 3.00137 -0.012561 -0.013491 0.002727 22.68650 3.20722 2.49952 -0.001691 -0.004384 -0.001850 16.21757 3.20722 6.63803 0.001691 -0.004384 0.001850 6.25945 4.82532 6.75068 0.001691 0.004384 0.001850 12.72837 4.82532 2.61217 -0.001691 0.004384 -0.001850 13.24330 -0.00000 7.61258 0.002375 -0.000000 0.020797 5.74452 -0.00000 1.75027 -0.002375 -0.000000 -0.020797 12.27461 -0.00000 8.89716 0.019950 -0.000000 -0.023111 6.71321 -0.00000 0.46568 -0.019950 -0.000000 0.023111 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8512427885 eV energy without entropy= -689.8512427885 energy(sigma->0) = -689.85124279 d Force = 0.1343842E-03[ 0.109E-04, 0.258E-03] d Energy = 0.1205594E-03 0.138E-04 d Force = 0.1027953E+01[ 0.103E+01, 0.103E+01] d Ewald = 0.1218538E+01-0.191E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3138909E-03 (-0.1512681E-01) number of electron 560.0000004 magnetization augmentation part 35.0828942 magnetization free energy = -0.677551637727E+03 energy without entropy= -0.677551637727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.3017198E-03 (-0.3432616E-03) number of electron 560.0000004 magnetization augmentation part 35.0831268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9666 0.9666 free energy = -0.677551939447E+03 energy without entropy= -0.677551939447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2048461E-04 (-0.6904717E-05) number of electron 560.0000004 magnetization augmentation part 35.0832598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5183 1.0365 2.0001 free energy = -0.677551918963E+03 energy without entropy= -0.677551918963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5390299E-05 (-0.5191330E-05) number of electron 560.0000004 magnetization augmentation part 35.0832598 magnetization free energy = -0.677551913572E+03 energy without entropy= -0.677551913572E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5395 2 -35.5395 3 -35.1584 4 -35.1584 5 -35.0843 6 -35.0843 7 -35.0843 8 -35.0843 9 -39.1771 10 -39.2043 11 -39.0834 12 -39.0834 13 -39.0765 14 -39.0765 15 -39.0765 16 -39.0765 17 -95.1589 18 -95.1589 19 -95.1589 20 -95.1589 21 -94.8772 22 -94.8772 23 -94.8772 24 -94.8772 25 -93.8980 26 -93.8980 27 -93.3549 28 -93.3549 29 -93.2628 30 -93.2628 31 -93.2628 32 -93.2628 33 -74.4428 34 -74.4428 35 -74.4428 36 -74.4428 37 -74.6547 38 -74.6547 39 -74.6547 40 -74.6547 41 -74.6410 42 -74.6410 43 -74.6410 44 -74.6410 45 -74.8425 46 -74.8425 47 -74.8425 48 -74.8425 49 -74.6174 50 -74.6174 51 -74.6174 52 -74.6174 53 -74.5307 54 -74.5307 55 -74.5307 56 -74.5307 57 -74.7292 58 -74.7292 59 -74.7292 60 -74.7292 61 -74.2035 62 -74.2035 63 -74.2035 64 -74.2035 65 -75.2393 66 -75.2393 67 -74.9258 68 -74.9258 69 -75.1295 70 -75.1295 71 -75.1295 72 -75.1295 73 -74.8822 74 -74.8822 75 -74.8822 76 -74.8822 77 -75.3626 78 -75.3626 79 -75.3626 80 -75.3626 81 -75.1563 82 -75.1563 83 -75.1563 84 -75.1563 85 -75.0993 86 -75.0993 87 -38.7602 88 -38.7602 89 -39.1452 90 -39.1452 91 -38.0639 92 -38.0639 93 -39.0021 94 -39.0021 95 -38.2785 96 -38.2784 97 -38.2785 98 -38.2784 99 -38.5947 100 -38.5947 101 -38.5947 102 -38.5947 103 -38.2687 104 -38.2687 105 -38.2687 106 -38.2687 107 -38.5260 108 -38.5260 109 -38.5260 110 -38.5260 111 -39.1227 112 -39.1227 113 -39.1227 114 -39.1227 115 -38.8092 116 -38.8092 117 -38.8092 118 -38.8092 119 -38.6412 120 -38.6412 121 -38.6412 122 -38.6412 123 -38.5045 124 -38.5045 125 -38.5045 126 -38.5045 127 -38.6004 128 -38.6004 129 -38.7754 130 -38.7754 E-fermi : -0.2865 XC(G=0): -8.5161 alpha+bet : -7.6891 Fermi energy: -0.2865244024 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2555 2.00000 2 -28.2555 2.00000 3 -27.8924 2.00000 4 -27.8923 2.00000 5 -27.8132 2.00000 6 -27.8132 2.00000 7 -27.8071 2.00000 8 -27.8070 2.00000 9 -23.5780 2.00000 10 -23.5694 2.00000 11 -23.5127 2.00000 12 -23.5099 2.00000 13 -23.2745 2.00000 14 -23.2689 2.00000 15 -23.2147 2.00000 16 -23.2102 2.00000 17 -20.1270 2.00000 18 -20.1030 2.00000 19 -20.0672 2.00000 20 -20.0451 2.00000 21 -19.9603 2.00000 22 -19.9387 2.00000 23 -19.9219 2.00000 24 -19.9189 2.00000 25 -19.8786 2.00000 26 -19.8589 2.00000 27 -19.8242 2.00000 28 -19.8228 2.00000 29 -19.7415 2.00000 30 -19.7381 2.00000 31 -19.7112 2.00000 32 -19.7036 2.00000 33 -19.6970 2.00000 34 -19.6839 2.00000 35 -19.6748 2.00000 36 -19.6694 2.00000 37 -19.4413 2.00000 38 -19.4092 2.00000 39 -19.3920 2.00000 40 -19.3874 2.00000 41 -19.3413 2.00000 42 -19.3398 2.00000 43 -19.3210 2.00000 44 -19.3171 2.00000 45 -19.3004 2.00000 46 -19.3000 2.00000 47 -19.2490 2.00000 48 -19.2417 2.00000 49 -19.2192 2.00000 50 -19.1791 2.00000 51 -19.1220 2.00000 52 -19.0993 2.00000 53 -19.0945 2.00000 54 -19.0844 2.00000 55 -19.0396 2.00000 56 -19.0389 2.00000 57 -19.0362 2.00000 58 -19.0222 2.00000 59 -18.9831 2.00000 60 -18.9623 2.00000 61 -18.9265 2.00000 62 -18.9021 2.00000 63 -13.5492 2.00000 64 -13.5479 2.00000 65 -13.0088 2.00000 66 -13.0036 2.00000 67 -12.9362 2.00000 68 -12.9340 2.00000 69 -12.8759 2.00000 70 -12.8729 2.00000 71 -11.7562 2.00000 72 -11.7545 2.00000 73 -11.7536 2.00000 74 -11.7535 2.00000 75 -11.7301 2.00000 76 -11.7300 2.00000 77 -11.4273 2.00000 78 -11.4218 2.00000 79 -11.3991 2.00000 80 -11.3977 2.00000 81 -11.3921 2.00000 82 -11.3913 2.00000 83 -11.3790 2.00000 84 -11.3779 2.00000 85 -11.3543 2.00000 86 -11.3526 2.00000 87 -11.3269 2.00000 88 -11.3228 2.00000 89 -11.3004 2.00000 90 -11.2977 2.00000 91 -11.2973 2.00000 92 -11.2952 2.00000 93 -11.2855 2.00000 94 -11.2832 2.00000 95 -9.6227 2.00000 96 -9.4551 2.00000 97 -9.4162 2.00000 98 -9.2640 2.00000 99 -9.2521 2.00000 100 -9.0295 2.00000 101 -9.0209 2.00000 102 -8.8702 2.00000 103 -8.1731 2.00000 104 -8.0460 2.00000 105 -7.9615 2.00000 106 -7.8942 2.00000 107 -7.8930 2.00000 108 -7.8610 2.00000 109 -7.8167 2.00000 110 -7.7906 2.00000 111 -7.7832 2.00000 112 -7.6914 2.00000 113 -7.6768 2.00000 114 -7.6497 2.00000 115 -7.6332 2.00000 116 -7.6179 2.00000 117 -7.5669 2.00000 118 -7.5386 2.00000 119 -7.4950 2.00000 120 -7.4878 2.00000 121 -7.4296 2.00000 122 -7.3463 2.00000 123 -7.3456 2.00000 124 -7.2368 2.00000 125 -7.1543 2.00000 126 -7.1537 2.00000 127 -7.1230 2.00000 128 -7.0418 2.00000 129 -6.9432 2.00000 130 -6.9011 2.00000 131 -6.8072 2.00000 132 -6.8005 2.00000 133 -6.7663 2.00000 134 -6.7477 2.00000 135 -6.6998 2.00000 136 -6.6653 2.00000 137 -6.5483 2.00000 138 -6.5454 2.00000 139 -6.5398 2.00000 140 -6.4204 2.00000 141 -6.3998 2.00000 142 -6.3952 2.00000 143 -6.2717 2.00000 144 -6.2641 2.00000 145 -6.1113 2.00000 146 -6.1075 2.00000 147 -5.9215 2.00000 148 -5.8813 2.00000 149 -5.5288 2.00000 150 -5.4935 2.00000 151 -5.3548 2.00000 152 -5.3367 2.00000 153 -5.1279 2.00000 154 -5.0760 2.00000 155 -5.0616 2.00000 156 -5.0124 2.00000 157 -5.0019 2.00000 158 -4.8423 2.00000 159 -4.7517 2.00000 160 -4.7370 2.00000 161 -4.7272 2.00000 162 -4.6239 2.00000 163 -4.6164 2.00000 164 -4.5709 2.00000 165 -4.5183 2.00000 166 -4.4842 2.00000 167 -4.3352 2.00000 168 -4.3216 2.00000 169 -3.9642 2.00000 170 -3.8804 2.00000 171 -3.8537 2.00000 172 -3.8168 2.00000 173 -3.7820 2.00000 174 -3.7571 2.00000 175 -3.6796 2.00000 176 -3.6467 2.00000 177 -3.6388 2.00000 178 -3.6040 2.00000 179 -3.5663 2.00000 180 -3.5166 2.00000 181 -3.4271 2.00000 182 -3.4183 2.00000 183 -3.4140 2.00000 184 -3.3986 2.00000 185 -3.3630 2.00000 186 -3.3436 2.00000 187 -3.3192 2.00000 188 -3.2895 2.00000 189 -3.2859 2.00000 190 -3.2618 2.00000 191 -3.2044 2.00000 192 -3.1605 2.00000 193 -3.1433 2.00000 194 -3.1192 2.00000 195 -3.0832 2.00000 196 -3.0105 2.00000 197 -2.9997 2.00000 198 -2.9885 2.00000 199 -2.9688 2.00000 200 -2.9154 2.00000 201 -2.9011 2.00000 202 -2.8287 2.00000 203 -2.7644 2.00000 204 -2.7591 2.00000 205 -2.7474 2.00000 206 -2.7165 2.00000 207 -2.7000 2.00000 208 -2.6848 2.00000 209 -2.5707 2.00000 210 -2.5540 2.00000 211 -2.4668 2.00000 212 -2.4401 2.00000 213 -2.4318 2.00000 214 -2.4216 2.00000 215 -2.3662 2.00000 216 -2.3516 2.00000 217 -2.3506 2.00000 218 -2.2796 2.00000 219 -2.2679 2.00000 220 -2.1894 2.00000 221 -2.1159 2.00000 222 -2.1053 2.00000 223 -2.1000 2.00000 224 -1.9668 2.00000 225 -1.9661 2.00000 226 -1.9537 2.00000 227 -1.9381 2.00000 228 -1.9208 2.00000 229 -1.7140 2.00000 230 -1.7128 2.00000 231 -1.7094 2.00000 232 -1.6920 2.00000 233 -1.6586 2.00000 234 -1.6526 2.00000 235 -1.5970 2.00000 236 -1.5587 2.00000 237 -1.4600 2.00000 238 -1.4545 2.00000 239 -1.4534 2.00000 240 -1.3800 2.00000 241 -1.3467 2.00000 242 -1.3410 2.00000 243 -1.3309 2.00000 244 -1.3285 2.00000 245 -1.2960 2.00000 246 -1.2510 2.00000 247 -1.2481 2.00000 248 -1.2285 2.00000 249 -1.2233 2.00000 250 -1.2029 2.00000 251 -1.1651 2.00000 252 -1.1378 2.00000 253 -1.1325 2.00000 254 -1.1070 2.00000 255 -1.1020 2.00000 256 -1.0892 2.00000 257 -1.0720 2.00000 258 -1.0623 2.00000 259 -1.0435 2.00000 260 -1.0364 2.00000 261 -1.0166 2.00000 262 -1.0156 2.00000 263 -1.0102 2.00000 264 -1.0050 2.00000 265 -0.9972 2.00000 266 -0.9804 2.00000 267 -0.9320 2.00000 268 -0.9261 2.00000 269 -0.9008 2.00000 270 -0.8784 2.00000 271 -0.8401 2.00000 272 -0.8379 2.00000 273 -0.8339 2.00000 274 -0.8037 2.00000 275 -0.7301 2.00000 276 -0.7283 2.00000 277 -0.7268 2.00000 278 -0.7205 2.00000 279 -0.5304 2.00000 280 -0.5201 2.00000 281 4.4210 0.00000 282 5.5489 0.00000 283 5.7339 0.00000 284 6.0375 0.00000 285 6.1533 0.00000 286 6.3213 0.00000 287 6.3780 0.00000 288 6.4391 0.00000 289 6.5871 0.00000 290 6.6788 0.00000 291 6.7896 0.00000 292 6.8755 0.00000 293 6.9525 0.00000 294 6.9664 0.00000 295 7.1160 0.00000 296 7.1328 0.00000 297 7.1643 0.00000 298 7.2167 0.00000 299 7.3650 0.00000 300 7.4398 0.00000 301 7.4425 0.00000 302 7.4579 0.00000 303 7.5354 0.00000 304 7.5384 0.00000 305 7.5577 0.00000 306 7.5905 0.00000 307 7.5913 0.00000 308 7.6931 0.00000 309 7.7267 0.00000 310 7.7515 0.00000 311 7.7911 0.00000 312 7.7943 0.00000 313 7.8138 0.00000 314 7.9023 0.00000 315 7.9041 0.00000 316 7.9116 0.00000 317 7.9531 0.00000 318 7.9657 0.00000 319 7.9860 0.00000 320 8.0288 0.00000 321 8.0369 0.00000 322 8.0767 0.00000 323 8.1104 0.00000 324 8.1802 0.00000 325 8.2208 0.00000 326 8.2229 0.00000 327 8.2287 0.00000 328 8.2544 0.00000 329 8.3336 0.00000 330 8.3702 0.00000 331 8.4110 0.00000 332 8.4462 0.00000 333 8.4587 0.00000 334 8.4689 0.00000 335 8.4911 0.00000 336 8.5440 0.00000 337 8.5568 0.00000 338 8.5709 0.00000 339 8.6675 0.00000 340 8.6897 0.00000 341 8.6906 0.00000 342 8.7142 0.00000 343 8.7356 0.00000 344 8.7550 0.00000 345 8.7773 0.00000 346 8.8195 0.00000 347 8.8573 0.00000 348 8.8954 0.00000 349 8.9081 0.00000 350 8.9982 0.00000 351 9.0021 0.00000 352 9.0034 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2555 2.00000 2 -28.2555 2.00000 3 -27.8924 2.00000 4 -27.8924 2.00000 5 -27.8132 2.00000 6 -27.8132 2.00000 7 -27.8070 2.00000 8 -27.8070 2.00000 9 -23.5773 2.00000 10 -23.5702 2.00000 11 -23.5135 2.00000 12 -23.5091 2.00000 13 -23.2749 2.00000 14 -23.2685 2.00000 15 -23.2142 2.00000 16 -23.2107 2.00000 17 -20.1269 2.00000 18 -20.1025 2.00000 19 -20.0674 2.00000 20 -20.0460 2.00000 21 -19.9582 2.00000 22 -19.9376 2.00000 23 -19.9223 2.00000 24 -19.9202 2.00000 25 -19.8791 2.00000 26 -19.8591 2.00000 27 -19.8245 2.00000 28 -19.8234 2.00000 29 -19.7399 2.00000 30 -19.7394 2.00000 31 -19.7145 2.00000 32 -19.7008 2.00000 33 -19.6952 2.00000 34 -19.6821 2.00000 35 -19.6790 2.00000 36 -19.6678 2.00000 37 -19.4394 2.00000 38 -19.4094 2.00000 39 -19.3941 2.00000 40 -19.3880 2.00000 41 -19.3455 2.00000 42 -19.3358 2.00000 43 -19.3200 2.00000 44 -19.3186 2.00000 45 -19.3007 2.00000 46 -19.2975 2.00000 47 -19.2558 2.00000 48 -19.2377 2.00000 49 -19.2119 2.00000 50 -19.1843 2.00000 51 -19.1211 2.00000 52 -19.0994 2.00000 53 -19.0943 2.00000 54 -19.0853 2.00000 55 -19.0402 2.00000 56 -19.0384 2.00000 57 -19.0363 2.00000 58 -19.0215 2.00000 59 -18.9832 2.00000 60 -18.9621 2.00000 61 -18.9265 2.00000 62 -18.9023 2.00000 63 -13.5486 2.00000 64 -13.5486 2.00000 65 -13.0065 2.00000 66 -13.0060 2.00000 67 -12.9353 2.00000 68 -12.9350 2.00000 69 -12.8744 2.00000 70 -12.8740 2.00000 71 -11.7557 2.00000 72 -11.7551 2.00000 73 -11.7538 2.00000 74 -11.7534 2.00000 75 -11.7301 2.00000 76 -11.7300 2.00000 77 -11.4251 2.00000 78 -11.4249 2.00000 79 -11.3994 2.00000 80 -11.3993 2.00000 81 -11.3892 2.00000 82 -11.3890 2.00000 83 -11.3805 2.00000 84 -11.3799 2.00000 85 -11.3532 2.00000 86 -11.3532 2.00000 87 -11.3248 2.00000 88 -11.3247 2.00000 89 -11.2992 2.00000 90 -11.2987 2.00000 91 -11.2968 2.00000 92 -11.2966 2.00000 93 -11.2842 2.00000 94 -11.2842 2.00000 95 -9.6113 2.00000 96 -9.4850 2.00000 97 -9.4016 2.00000 98 -9.2865 2.00000 99 -9.2026 2.00000 100 -9.0802 2.00000 101 -8.9900 2.00000 102 -8.8754 2.00000 103 -8.1644 2.00000 104 -8.0477 2.00000 105 -7.9928 2.00000 106 -7.8938 2.00000 107 -7.8716 2.00000 108 -7.8571 2.00000 109 -7.8109 2.00000 110 -7.8097 2.00000 111 -7.7414 2.00000 112 -7.7399 2.00000 113 -7.6528 2.00000 114 -7.6493 2.00000 115 -7.6154 2.00000 116 -7.6067 2.00000 117 -7.5689 2.00000 118 -7.5658 2.00000 119 -7.4918 2.00000 120 -7.4835 2.00000 121 -7.4190 2.00000 122 -7.3631 2.00000 123 -7.3077 2.00000 124 -7.2500 2.00000 125 -7.1777 2.00000 126 -7.1491 2.00000 127 -7.1270 2.00000 128 -7.1191 2.00000 129 -6.8864 2.00000 130 -6.8724 2.00000 131 -6.8354 2.00000 132 -6.8010 2.00000 133 -6.7593 2.00000 134 -6.7104 2.00000 135 -6.7016 2.00000 136 -6.6618 2.00000 137 -6.5920 2.00000 138 -6.5530 2.00000 139 -6.5237 2.00000 140 -6.4171 2.00000 141 -6.4056 2.00000 142 -6.3944 2.00000 143 -6.2677 2.00000 144 -6.2658 2.00000 145 -6.1176 2.00000 146 -6.0991 2.00000 147 -5.9136 2.00000 148 -5.8897 2.00000 149 -5.5178 2.00000 150 -5.5007 2.00000 151 -5.3748 2.00000 152 -5.3334 2.00000 153 -5.1058 2.00000 154 -5.0897 2.00000 155 -5.0671 2.00000 156 -5.0125 2.00000 157 -4.9333 2.00000 158 -4.9005 2.00000 159 -4.7576 2.00000 160 -4.7500 2.00000 161 -4.6640 2.00000 162 -4.6449 2.00000 163 -4.6039 2.00000 164 -4.5881 2.00000 165 -4.5152 2.00000 166 -4.5061 2.00000 167 -4.3427 2.00000 168 -4.3181 2.00000 169 -3.9739 2.00000 170 -3.8944 2.00000 171 -3.8333 2.00000 172 -3.8142 2.00000 173 -3.7790 2.00000 174 -3.7516 2.00000 175 -3.6971 2.00000 176 -3.6842 2.00000 177 -3.6039 2.00000 178 -3.5980 2.00000 179 -3.5708 2.00000 180 -3.5377 2.00000 181 -3.4236 2.00000 182 -3.4195 2.00000 183 -3.3981 2.00000 184 -3.3856 2.00000 185 -3.3441 2.00000 186 -3.3425 2.00000 187 -3.3234 2.00000 188 -3.3144 2.00000 189 -3.2748 2.00000 190 -3.2593 2.00000 191 -3.2136 2.00000 192 -3.1418 2.00000 193 -3.1352 2.00000 194 -3.1078 2.00000 195 -3.0812 2.00000 196 -3.0465 2.00000 197 -3.0409 2.00000 198 -2.9948 2.00000 199 -2.9501 2.00000 200 -2.8931 2.00000 201 -2.8639 2.00000 202 -2.8528 2.00000 203 -2.7541 2.00000 204 -2.7540 2.00000 205 -2.7340 2.00000 206 -2.7214 2.00000 207 -2.7042 2.00000 208 -2.6890 2.00000 209 -2.5798 2.00000 210 -2.5476 2.00000 211 -2.4577 2.00000 212 -2.4550 2.00000 213 -2.4079 2.00000 214 -2.4072 2.00000 215 -2.3650 2.00000 216 -2.3616 2.00000 217 -2.3548 2.00000 218 -2.3212 2.00000 219 -2.2685 2.00000 220 -2.1668 2.00000 221 -2.1224 2.00000 222 -2.1031 2.00000 223 -2.0921 2.00000 224 -1.9758 2.00000 225 -1.9706 2.00000 226 -1.9491 2.00000 227 -1.9416 2.00000 228 -1.9283 2.00000 229 -1.7128 2.00000 230 -1.7097 2.00000 231 -1.6968 2.00000 232 -1.6828 2.00000 233 -1.6750 2.00000 234 -1.6290 2.00000 235 -1.5827 2.00000 236 -1.5793 2.00000 237 -1.4743 2.00000 238 -1.4741 2.00000 239 -1.4343 2.00000 240 -1.3702 2.00000 241 -1.3701 2.00000 242 -1.3450 2.00000 243 -1.3154 2.00000 244 -1.3124 2.00000 245 -1.2913 2.00000 246 -1.2623 2.00000 247 -1.2565 2.00000 248 -1.2445 2.00000 249 -1.2171 2.00000 250 -1.1853 2.00000 251 -1.1744 2.00000 252 -1.1381 2.00000 253 -1.1355 2.00000 254 -1.1340 2.00000 255 -1.1007 2.00000 256 -1.0951 2.00000 257 -1.0840 2.00000 258 -1.0466 2.00000 259 -1.0375 2.00000 260 -1.0271 2.00000 261 -1.0198 2.00000 262 -1.0064 2.00000 263 -0.9975 2.00000 264 -0.9967 2.00000 265 -0.9719 2.00000 266 -0.9579 2.00000 267 -0.9486 2.00000 268 -0.9346 2.00000 269 -0.9137 2.00000 270 -0.8920 2.00000 271 -0.8700 2.00000 272 -0.8372 2.00000 273 -0.8370 2.00000 274 -0.7995 2.00000 275 -0.7463 2.00000 276 -0.7341 2.00000 277 -0.7217 2.00000 278 -0.6793 2.00000 279 -0.5394 2.00000 280 -0.5282 2.00000 281 4.7698 0.00000 282 4.9314 0.00000 283 5.8463 0.00000 284 5.9149 0.00000 285 6.1827 0.00000 286 6.3690 0.00000 287 6.3954 0.00000 288 6.4999 0.00000 289 6.6430 0.00000 290 6.7625 0.00000 291 6.8806 0.00000 292 6.9724 0.00000 293 7.0153 0.00000 294 7.0379 0.00000 295 7.0532 0.00000 296 7.1864 0.00000 297 7.1910 0.00000 298 7.2972 0.00000 299 7.3099 0.00000 300 7.3217 0.00000 301 7.3894 0.00000 302 7.4038 0.00000 303 7.5022 0.00000 304 7.5552 0.00000 305 7.5707 0.00000 306 7.6099 0.00000 307 7.6493 0.00000 308 7.6530 0.00000 309 7.6738 0.00000 310 7.7307 0.00000 311 7.7500 0.00000 312 7.7759 0.00000 313 7.7973 0.00000 314 7.8171 0.00000 315 7.8547 0.00000 316 7.9044 0.00000 317 7.9228 0.00000 318 7.9703 0.00000 319 8.0003 0.00000 320 8.0258 0.00000 321 8.0520 0.00000 322 8.1091 0.00000 323 8.1142 0.00000 324 8.1650 0.00000 325 8.2287 0.00000 326 8.2304 0.00000 327 8.2499 0.00000 328 8.2711 0.00000 329 8.3283 0.00000 330 8.3378 0.00000 331 8.3487 0.00000 332 8.3983 0.00000 333 8.4345 0.00000 334 8.4789 0.00000 335 8.5174 0.00000 336 8.5654 0.00000 337 8.5665 0.00000 338 8.6125 0.00000 339 8.6344 0.00000 340 8.6946 0.00000 341 8.7116 0.00000 342 8.7154 0.00000 343 8.7313 0.00000 344 8.7612 0.00000 345 8.7787 0.00000 346 8.8152 0.00000 347 8.8867 0.00000 348 8.9150 0.00000 349 8.9266 0.00000 350 8.9579 0.00000 351 8.9809 0.00000 352 9.0158 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2555 2.00000 2 -28.2555 2.00000 3 -27.8924 2.00000 4 -27.8923 2.00000 5 -27.8132 2.00000 6 -27.8132 2.00000 7 -27.8071 2.00000 8 -27.8070 2.00000 9 -23.5766 2.00000 10 -23.5709 2.00000 11 -23.5143 2.00000 12 -23.5083 2.00000 13 -23.2753 2.00000 14 -23.2680 2.00000 15 -23.2138 2.00000 16 -23.2111 2.00000 17 -20.1272 2.00000 18 -20.1027 2.00000 19 -20.0670 2.00000 20 -20.0454 2.00000 21 -19.9564 2.00000 22 -19.9384 2.00000 23 -19.9229 2.00000 24 -19.9213 2.00000 25 -19.8798 2.00000 26 -19.8582 2.00000 27 -19.8265 2.00000 28 -19.8224 2.00000 29 -19.7407 2.00000 30 -19.7381 2.00000 31 -19.7169 2.00000 32 -19.6962 2.00000 33 -19.6948 2.00000 34 -19.6851 2.00000 35 -19.6797 2.00000 36 -19.6664 2.00000 37 -19.4376 2.00000 38 -19.4096 2.00000 39 -19.3960 2.00000 40 -19.3883 2.00000 41 -19.3500 2.00000 42 -19.3317 2.00000 43 -19.3217 2.00000 44 -19.3166 2.00000 45 -19.3012 2.00000 46 -19.2958 2.00000 47 -19.2620 2.00000 48 -19.2301 2.00000 49 -19.2077 2.00000 50 -19.1904 2.00000 51 -19.1219 2.00000 52 -19.0993 2.00000 53 -19.0941 2.00000 54 -19.0851 2.00000 55 -19.0406 2.00000 56 -19.0383 2.00000 57 -19.0365 2.00000 58 -19.0207 2.00000 59 -18.9833 2.00000 60 -18.9619 2.00000 61 -18.9265 2.00000 62 -18.9025 2.00000 63 -13.5492 2.00000 64 -13.5480 2.00000 65 -13.0085 2.00000 66 -13.0041 2.00000 67 -12.9358 2.00000 68 -12.9342 2.00000 69 -12.8761 2.00000 70 -12.8725 2.00000 71 -11.7556 2.00000 72 -11.7551 2.00000 73 -11.7541 2.00000 74 -11.7533 2.00000 75 -11.7302 2.00000 76 -11.7299 2.00000 77 -11.4271 2.00000 78 -11.4222 2.00000 79 -11.3995 2.00000 80 -11.3974 2.00000 81 -11.3928 2.00000 82 -11.3908 2.00000 83 -11.3788 2.00000 84 -11.3786 2.00000 85 -11.3540 2.00000 86 -11.3533 2.00000 87 -11.3270 2.00000 88 -11.3225 2.00000 89 -11.3007 2.00000 90 -11.2980 2.00000 91 -11.2971 2.00000 92 -11.2948 2.00000 93 -11.2855 2.00000 94 -11.2832 2.00000 95 -9.6223 2.00000 96 -9.4497 2.00000 97 -9.4079 2.00000 98 -9.2661 2.00000 99 -9.2399 2.00000 100 -9.0633 2.00000 101 -9.0518 2.00000 102 -8.8261 2.00000 103 -8.1659 2.00000 104 -8.0534 2.00000 105 -7.9766 2.00000 106 -7.9070 2.00000 107 -7.8878 2.00000 108 -7.8549 2.00000 109 -7.8149 2.00000 110 -7.8009 2.00000 111 -7.7849 2.00000 112 -7.6585 2.00000 113 -7.6576 2.00000 114 -7.6562 2.00000 115 -7.6272 2.00000 116 -7.6172 2.00000 117 -7.5581 2.00000 118 -7.5499 2.00000 119 -7.4963 2.00000 120 -7.4673 2.00000 121 -7.4150 2.00000 122 -7.3897 2.00000 123 -7.3527 2.00000 124 -7.2550 2.00000 125 -7.1459 2.00000 126 -7.1445 2.00000 127 -7.1290 2.00000 128 -7.0584 2.00000 129 -6.9792 2.00000 130 -6.9098 2.00000 131 -6.7717 2.00000 132 -6.7708 2.00000 133 -6.7678 2.00000 134 -6.7159 2.00000 135 -6.6826 2.00000 136 -6.6762 2.00000 137 -6.6016 2.00000 138 -6.5602 2.00000 139 -6.5278 2.00000 140 -6.4104 2.00000 141 -6.4058 2.00000 142 -6.3873 2.00000 143 -6.2762 2.00000 144 -6.2602 2.00000 145 -6.1269 2.00000 146 -6.0877 2.00000 147 -5.9058 2.00000 148 -5.8983 2.00000 149 -5.5500 2.00000 150 -5.4493 2.00000 151 -5.3962 2.00000 152 -5.3303 2.00000 153 -5.1256 2.00000 154 -5.0975 2.00000 155 -5.0261 2.00000 156 -5.0170 2.00000 157 -4.9594 2.00000 158 -4.8540 2.00000 159 -4.7991 2.00000 160 -4.7429 2.00000 161 -4.6721 2.00000 162 -4.6376 2.00000 163 -4.6232 2.00000 164 -4.5441 2.00000 165 -4.5293 2.00000 166 -4.5152 2.00000 167 -4.3465 2.00000 168 -4.3160 2.00000 169 -3.9891 2.00000 170 -3.8729 2.00000 171 -3.8543 2.00000 172 -3.8116 2.00000 173 -3.7753 2.00000 174 -3.7689 2.00000 175 -3.6757 2.00000 176 -3.6511 2.00000 177 -3.6357 2.00000 178 -3.5846 2.00000 179 -3.5610 2.00000 180 -3.5536 2.00000 181 -3.4537 2.00000 182 -3.4185 2.00000 183 -3.3974 2.00000 184 -3.3847 2.00000 185 -3.3571 2.00000 186 -3.3332 2.00000 187 -3.3178 2.00000 188 -3.3016 2.00000 189 -3.2687 2.00000 190 -3.2526 2.00000 191 -3.2144 2.00000 192 -3.1740 2.00000 193 -3.1445 2.00000 194 -3.0995 2.00000 195 -3.0684 2.00000 196 -3.0362 2.00000 197 -3.0208 2.00000 198 -2.9743 2.00000 199 -2.9630 2.00000 200 -2.8898 2.00000 201 -2.8766 2.00000 202 -2.8238 2.00000 203 -2.7630 2.00000 204 -2.7547 2.00000 205 -2.7526 2.00000 206 -2.7196 2.00000 207 -2.7130 2.00000 208 -2.6749 2.00000 209 -2.5914 2.00000 210 -2.5412 2.00000 211 -2.4822 2.00000 212 -2.4474 2.00000 213 -2.3977 2.00000 214 -2.3958 2.00000 215 -2.3797 2.00000 216 -2.3639 2.00000 217 -2.3572 2.00000 218 -2.2661 2.00000 219 -2.2599 2.00000 220 -2.2052 2.00000 221 -2.1125 2.00000 222 -2.1043 2.00000 223 -2.0981 2.00000 224 -1.9822 2.00000 225 -1.9795 2.00000 226 -1.9641 2.00000 227 -1.9433 2.00000 228 -1.9207 2.00000 229 -1.7113 2.00000 230 -1.7017 2.00000 231 -1.6988 2.00000 232 -1.6856 2.00000 233 -1.6767 2.00000 234 -1.6284 2.00000 235 -1.5795 2.00000 236 -1.5764 2.00000 237 -1.4670 2.00000 238 -1.4665 2.00000 239 -1.4528 2.00000 240 -1.3961 2.00000 241 -1.3750 2.00000 242 -1.3274 2.00000 243 -1.3248 2.00000 244 -1.3217 2.00000 245 -1.2910 2.00000 246 -1.2757 2.00000 247 -1.2326 2.00000 248 -1.2237 2.00000 249 -1.2200 2.00000 250 -1.1897 2.00000 251 -1.1708 2.00000 252 -1.1447 2.00000 253 -1.1446 2.00000 254 -1.1251 2.00000 255 -1.0939 2.00000 256 -1.0738 2.00000 257 -1.0727 2.00000 258 -1.0671 2.00000 259 -1.0426 2.00000 260 -1.0386 2.00000 261 -1.0377 2.00000 262 -1.0293 2.00000 263 -0.9809 2.00000 264 -0.9787 2.00000 265 -0.9726 2.00000 266 -0.9556 2.00000 267 -0.9534 2.00000 268 -0.9183 2.00000 269 -0.8991 2.00000 270 -0.8847 2.00000 271 -0.8795 2.00000 272 -0.8599 2.00000 273 -0.8360 2.00000 274 -0.8002 2.00000 275 -0.7415 2.00000 276 -0.7409 2.00000 277 -0.7203 2.00000 278 -0.6875 2.00000 279 -0.5364 2.00000 280 -0.5210 2.00000 281 4.9576 0.00000 282 5.1285 0.00000 283 5.2056 0.00000 284 5.7273 0.00000 285 6.3068 0.00000 286 6.3785 0.00000 287 6.5913 0.00000 288 6.6644 0.00000 289 6.7438 0.00000 290 6.8400 0.00000 291 6.8581 0.00000 292 6.8937 0.00000 293 7.0101 0.00000 294 7.1193 0.00000 295 7.1275 0.00000 296 7.1379 0.00000 297 7.1695 0.00000 298 7.2455 0.00000 299 7.2597 0.00000 300 7.3076 0.00000 301 7.3595 0.00000 302 7.4943 0.00000 303 7.5235 0.00000 304 7.5447 0.00000 305 7.6015 0.00000 306 7.6324 0.00000 307 7.6381 0.00000 308 7.6700 0.00000 309 7.6851 0.00000 310 7.6926 0.00000 311 7.7717 0.00000 312 7.7760 0.00000 313 7.7834 0.00000 314 7.8295 0.00000 315 7.8350 0.00000 316 7.8778 0.00000 317 7.9154 0.00000 318 7.9163 0.00000 319 7.9188 0.00000 320 8.0225 0.00000 321 8.0273 0.00000 322 8.0571 0.00000 323 8.1641 0.00000 324 8.2026 0.00000 325 8.2129 0.00000 326 8.2263 0.00000 327 8.2476 0.00000 328 8.2655 0.00000 329 8.3606 0.00000 330 8.3848 0.00000 331 8.4037 0.00000 332 8.4472 0.00000 333 8.4695 0.00000 334 8.5020 0.00000 335 8.5022 0.00000 336 8.5091 0.00000 337 8.5547 0.00000 338 8.5556 0.00000 339 8.6127 0.00000 340 8.6253 0.00000 341 8.6668 0.00000 342 8.6687 0.00000 343 8.6993 0.00000 344 8.8025 0.00000 345 8.8054 0.00000 346 8.8075 0.00000 347 8.8161 0.00000 348 8.8377 0.00000 349 8.8772 0.00000 350 8.9580 0.00000 351 8.9769 0.00000 352 8.9773 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2555 2.00000 2 -28.2555 2.00000 3 -27.8924 2.00000 4 -27.8923 2.00000 5 -27.8132 2.00000 6 -27.8132 2.00000 7 -27.8071 2.00000 8 -27.8070 2.00000 9 -23.5778 2.00000 10 -23.5692 2.00000 11 -23.5126 2.00000 12 -23.5098 2.00000 13 -23.2748 2.00000 14 -23.2692 2.00000 15 -23.2148 2.00000 16 -23.2104 2.00000 17 -20.1324 2.00000 18 -20.0989 2.00000 19 -20.0809 2.00000 20 -20.0316 2.00000 21 -19.9563 2.00000 22 -19.9438 2.00000 23 -19.9181 2.00000 24 -19.9175 2.00000 25 -19.8727 2.00000 26 -19.8649 2.00000 27 -19.8242 2.00000 28 -19.8212 2.00000 29 -19.7409 2.00000 30 -19.7378 2.00000 31 -19.7161 2.00000 32 -19.7126 2.00000 33 -19.6954 2.00000 34 -19.6837 2.00000 35 -19.6785 2.00000 36 -19.6575 2.00000 37 -19.4355 2.00000 38 -19.4113 2.00000 39 -19.3911 2.00000 40 -19.3873 2.00000 41 -19.3415 2.00000 42 -19.3399 2.00000 43 -19.3213 2.00000 44 -19.3179 2.00000 45 -19.2993 2.00000 46 -19.2945 2.00000 47 -19.2499 2.00000 48 -19.2395 2.00000 49 -19.2223 2.00000 50 -19.1822 2.00000 51 -19.1204 2.00000 52 -19.1019 2.00000 53 -19.0959 2.00000 54 -19.0852 2.00000 55 -19.0398 2.00000 56 -19.0396 2.00000 57 -19.0393 2.00000 58 -19.0220 2.00000 59 -18.9826 2.00000 60 -18.9616 2.00000 61 -18.9265 2.00000 62 -18.9024 2.00000 63 -13.5512 2.00000 64 -13.5507 2.00000 65 -13.0104 2.00000 66 -13.0054 2.00000 67 -12.9283 2.00000 68 -12.9274 2.00000 69 -12.8763 2.00000 70 -12.8718 2.00000 71 -11.7563 2.00000 72 -11.7548 2.00000 73 -11.7546 2.00000 74 -11.7540 2.00000 75 -11.7323 2.00000 76 -11.7317 2.00000 77 -11.4277 2.00000 78 -11.4223 2.00000 79 -11.3992 2.00000 80 -11.3984 2.00000 81 -11.3928 2.00000 82 -11.3913 2.00000 83 -11.3797 2.00000 84 -11.3789 2.00000 85 -11.3542 2.00000 86 -11.3525 2.00000 87 -11.3271 2.00000 88 -11.3227 2.00000 89 -11.2996 2.00000 90 -11.2984 2.00000 91 -11.2977 2.00000 92 -11.2953 2.00000 93 -11.2858 2.00000 94 -11.2830 2.00000 95 -9.5800 2.00000 96 -9.3960 2.00000 97 -9.3718 2.00000 98 -9.3002 2.00000 99 -9.2035 2.00000 100 -9.1010 2.00000 101 -9.0853 2.00000 102 -8.9266 2.00000 103 -8.1270 2.00000 104 -8.1091 2.00000 105 -8.0350 2.00000 106 -7.8909 2.00000 107 -7.8798 2.00000 108 -7.8650 2.00000 109 -7.8178 2.00000 110 -7.7859 2.00000 111 -7.7644 2.00000 112 -7.6969 2.00000 113 -7.6839 2.00000 114 -7.6486 2.00000 115 -7.6223 2.00000 116 -7.5861 2.00000 117 -7.5860 2.00000 118 -7.5317 2.00000 119 -7.4783 2.00000 120 -7.4761 2.00000 121 -7.4517 2.00000 122 -7.3407 2.00000 123 -7.3317 2.00000 124 -7.2496 2.00000 125 -7.2277 2.00000 126 -7.1365 2.00000 127 -7.0538 2.00000 128 -7.0339 2.00000 129 -6.8913 2.00000 130 -6.8905 2.00000 131 -6.8417 2.00000 132 -6.8023 2.00000 133 -6.7320 2.00000 134 -6.7264 2.00000 135 -6.7007 2.00000 136 -6.6719 2.00000 137 -6.5591 2.00000 138 -6.5234 2.00000 139 -6.4918 2.00000 140 -6.4584 2.00000 141 -6.4421 2.00000 142 -6.3299 2.00000 143 -6.3275 2.00000 144 -6.2981 2.00000 145 -6.1132 2.00000 146 -6.1019 2.00000 147 -5.9170 2.00000 148 -5.8787 2.00000 149 -5.5354 2.00000 150 -5.4690 2.00000 151 -5.3376 2.00000 152 -5.3168 2.00000 153 -5.1565 2.00000 154 -5.0831 2.00000 155 -5.0429 2.00000 156 -5.0124 2.00000 157 -4.9919 2.00000 158 -4.8375 2.00000 159 -4.7596 2.00000 160 -4.7267 2.00000 161 -4.7129 2.00000 162 -4.6754 2.00000 163 -4.6375 2.00000 164 -4.5390 2.00000 165 -4.4932 2.00000 166 -4.4592 2.00000 167 -4.4262 2.00000 168 -4.3982 2.00000 169 -3.9484 2.00000 170 -3.9356 2.00000 171 -3.8876 2.00000 172 -3.7863 2.00000 173 -3.7543 2.00000 174 -3.7329 2.00000 175 -3.6490 2.00000 176 -3.6327 2.00000 177 -3.5573 2.00000 178 -3.4955 2.00000 179 -3.4891 2.00000 180 -3.4742 2.00000 181 -3.4694 2.00000 182 -3.4007 2.00000 183 -3.3717 2.00000 184 -3.3708 2.00000 185 -3.3449 2.00000 186 -3.3372 2.00000 187 -3.3017 2.00000 188 -3.2879 2.00000 189 -3.2875 2.00000 190 -3.2436 2.00000 191 -3.2299 2.00000 192 -3.2102 2.00000 193 -3.1809 2.00000 194 -3.1249 2.00000 195 -3.1042 2.00000 196 -3.0699 2.00000 197 -3.0442 2.00000 198 -3.0321 2.00000 199 -2.9709 2.00000 200 -2.9445 2.00000 201 -2.9000 2.00000 202 -2.8238 2.00000 203 -2.8114 2.00000 204 -2.8002 2.00000 205 -2.7840 2.00000 206 -2.7770 2.00000 207 -2.7108 2.00000 208 -2.6966 2.00000 209 -2.5674 2.00000 210 -2.5516 2.00000 211 -2.4718 2.00000 212 -2.4315 2.00000 213 -2.4168 2.00000 214 -2.4021 2.00000 215 -2.3685 2.00000 216 -2.3630 2.00000 217 -2.3225 2.00000 218 -2.2035 2.00000 219 -2.1957 2.00000 220 -2.1749 2.00000 221 -2.1216 2.00000 222 -2.1107 2.00000 223 -2.0588 2.00000 224 -1.9780 2.00000 225 -1.9577 2.00000 226 -1.9551 2.00000 227 -1.9532 2.00000 228 -1.9455 2.00000 229 -1.6979 2.00000 230 -1.6847 2.00000 231 -1.6841 2.00000 232 -1.6798 2.00000 233 -1.6670 2.00000 234 -1.6537 2.00000 235 -1.6020 2.00000 236 -1.5897 2.00000 237 -1.4939 2.00000 238 -1.4575 2.00000 239 -1.4480 2.00000 240 -1.3764 2.00000 241 -1.3568 2.00000 242 -1.3352 2.00000 243 -1.3289 2.00000 244 -1.3103 2.00000 245 -1.2945 2.00000 246 -1.2705 2.00000 247 -1.2355 2.00000 248 -1.2300 2.00000 249 -1.2158 2.00000 250 -1.1769 2.00000 251 -1.1688 2.00000 252 -1.1365 2.00000 253 -1.1335 2.00000 254 -1.1162 2.00000 255 -1.1062 2.00000 256 -1.0911 2.00000 257 -1.0786 2.00000 258 -1.0726 2.00000 259 -1.0706 2.00000 260 -1.0316 2.00000 261 -1.0313 2.00000 262 -1.0231 2.00000 263 -0.9992 2.00000 264 -0.9949 2.00000 265 -0.9892 2.00000 266 -0.9860 2.00000 267 -0.9400 2.00000 268 -0.9311 2.00000 269 -0.9299 2.00000 270 -0.8880 2.00000 271 -0.8768 2.00000 272 -0.8409 2.00000 273 -0.8331 2.00000 274 -0.8297 2.00000 275 -0.7587 2.00000 276 -0.7313 2.00000 277 -0.7228 2.00000 278 -0.7215 2.00000 279 -0.5340 2.00000 280 -0.5129 2.00000 281 4.9811 0.00000 282 5.2050 0.00000 283 5.9498 0.00000 284 5.9774 0.00000 285 6.0713 0.00000 286 6.1874 0.00000 287 6.3165 0.00000 288 6.5308 0.00000 289 6.5331 0.00000 290 6.5956 0.00000 291 6.7974 0.00000 292 6.8160 0.00000 293 6.8512 0.00000 294 6.9277 0.00000 295 7.0625 0.00000 296 7.0940 0.00000 297 7.1391 0.00000 298 7.1866 0.00000 299 7.1909 0.00000 300 7.3436 0.00000 301 7.3749 0.00000 302 7.4259 0.00000 303 7.4772 0.00000 304 7.5356 0.00000 305 7.5840 0.00000 306 7.5966 0.00000 307 7.6444 0.00000 308 7.6520 0.00000 309 7.7365 0.00000 310 7.8074 0.00000 311 7.8119 0.00000 312 7.8364 0.00000 313 7.8379 0.00000 314 7.8556 0.00000 315 7.8762 0.00000 316 7.9198 0.00000 317 7.9923 0.00000 318 8.0338 0.00000 319 8.0446 0.00000 320 8.0813 0.00000 321 8.1275 0.00000 322 8.1545 0.00000 323 8.1705 0.00000 324 8.1761 0.00000 325 8.2734 0.00000 326 8.2810 0.00000 327 8.2854 0.00000 328 8.3457 0.00000 329 8.3544 0.00000 330 8.3617 0.00000 331 8.3685 0.00000 332 8.4853 0.00000 333 8.5182 0.00000 334 8.5183 0.00000 335 8.5490 0.00000 336 8.5819 0.00000 337 8.5885 0.00000 338 8.6414 0.00000 339 8.6479 0.00000 340 8.6701 0.00000 341 8.6747 0.00000 342 8.7195 0.00000 343 8.7260 0.00000 344 8.7445 0.00000 345 8.8381 0.00000 346 8.8554 0.00000 347 8.8596 0.00000 348 8.8820 0.00000 349 8.9109 0.00000 350 8.9137 0.00000 351 8.9888 0.00000 352 9.0005 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2555 2.00000 2 -28.2555 2.00000 3 -27.8924 2.00000 4 -27.8924 2.00000 5 -27.8132 2.00000 6 -27.8132 2.00000 7 -27.8070 2.00000 8 -27.8070 2.00000 9 -23.5771 2.00000 10 -23.5699 2.00000 11 -23.5134 2.00000 12 -23.5090 2.00000 13 -23.2752 2.00000 14 -23.2688 2.00000 15 -23.2144 2.00000 16 -23.2108 2.00000 17 -20.1322 2.00000 18 -20.0989 2.00000 19 -20.0811 2.00000 20 -20.0318 2.00000 21 -19.9543 2.00000 22 -19.9426 2.00000 23 -19.9198 2.00000 24 -19.9197 2.00000 25 -19.8704 2.00000 26 -19.8650 2.00000 27 -19.8239 2.00000 28 -19.8234 2.00000 29 -19.7396 2.00000 30 -19.7395 2.00000 31 -19.7187 2.00000 32 -19.7099 2.00000 33 -19.6938 2.00000 34 -19.6829 2.00000 35 -19.6812 2.00000 36 -19.6566 2.00000 37 -19.4335 2.00000 38 -19.4113 2.00000 39 -19.3935 2.00000 40 -19.3876 2.00000 41 -19.3456 2.00000 42 -19.3358 2.00000 43 -19.3200 2.00000 44 -19.3196 2.00000 45 -19.2992 2.00000 46 -19.2937 2.00000 47 -19.2559 2.00000 48 -19.2349 2.00000 49 -19.2151 2.00000 50 -19.1875 2.00000 51 -19.1210 2.00000 52 -19.1016 2.00000 53 -19.0963 2.00000 54 -19.0846 2.00000 55 -19.0410 2.00000 56 -19.0398 2.00000 57 -19.0385 2.00000 58 -19.0213 2.00000 59 -18.9826 2.00000 60 -18.9615 2.00000 61 -18.9265 2.00000 62 -18.9026 2.00000 63 -13.5511 2.00000 64 -13.5509 2.00000 65 -13.0081 2.00000 66 -13.0077 2.00000 67 -12.9280 2.00000 68 -12.9277 2.00000 69 -12.8740 2.00000 70 -12.8739 2.00000 71 -11.7560 2.00000 72 -11.7554 2.00000 73 -11.7544 2.00000 74 -11.7540 2.00000 75 -11.7321 2.00000 76 -11.7319 2.00000 77 -11.4255 2.00000 78 -11.4254 2.00000 79 -11.3996 2.00000 80 -11.3994 2.00000 81 -11.3897 2.00000 82 -11.3894 2.00000 83 -11.3814 2.00000 84 -11.3808 2.00000 85 -11.3532 2.00000 86 -11.3531 2.00000 87 -11.3249 2.00000 88 -11.3248 2.00000 89 -11.2988 2.00000 90 -11.2985 2.00000 91 -11.2973 2.00000 92 -11.2971 2.00000 93 -11.2843 2.00000 94 -11.2842 2.00000 95 -9.5797 2.00000 96 -9.3956 2.00000 97 -9.3712 2.00000 98 -9.2931 2.00000 99 -9.2051 2.00000 100 -9.1099 2.00000 101 -9.0878 2.00000 102 -8.9215 2.00000 103 -8.1269 2.00000 104 -8.1074 2.00000 105 -8.0370 2.00000 106 -7.8971 2.00000 107 -7.8876 2.00000 108 -7.8423 2.00000 109 -7.8183 2.00000 110 -7.7837 2.00000 111 -7.7548 2.00000 112 -7.7432 2.00000 113 -7.7028 2.00000 114 -7.6136 2.00000 115 -7.5999 2.00000 116 -7.5810 2.00000 117 -7.5762 2.00000 118 -7.5567 2.00000 119 -7.4817 2.00000 120 -7.4654 2.00000 121 -7.4419 2.00000 122 -7.3440 2.00000 123 -7.3428 2.00000 124 -7.2481 2.00000 125 -7.2401 2.00000 126 -7.1280 2.00000 127 -7.0550 2.00000 128 -7.0312 2.00000 129 -6.9085 2.00000 130 -6.8761 2.00000 131 -6.8405 2.00000 132 -6.8125 2.00000 133 -6.7356 2.00000 134 -6.7070 2.00000 135 -6.7062 2.00000 136 -6.6958 2.00000 137 -6.5454 2.00000 138 -6.4970 2.00000 139 -6.4864 2.00000 140 -6.4807 2.00000 141 -6.4385 2.00000 142 -6.3277 2.00000 143 -6.3188 2.00000 144 -6.3159 2.00000 145 -6.1133 2.00000 146 -6.1002 2.00000 147 -5.9075 2.00000 148 -5.8891 2.00000 149 -5.5128 2.00000 150 -5.4786 2.00000 151 -5.3420 2.00000 152 -5.3353 2.00000 153 -5.1206 2.00000 154 -5.1177 2.00000 155 -5.0565 2.00000 156 -5.0139 2.00000 157 -4.9179 2.00000 158 -4.9014 2.00000 159 -4.7333 2.00000 160 -4.7179 2.00000 161 -4.7134 2.00000 162 -4.6893 2.00000 163 -4.5990 2.00000 164 -4.5904 2.00000 165 -4.4934 2.00000 166 -4.4641 2.00000 167 -4.4306 2.00000 168 -4.3938 2.00000 169 -3.9527 2.00000 170 -3.9434 2.00000 171 -3.8769 2.00000 172 -3.7682 2.00000 173 -3.7550 2.00000 174 -3.7416 2.00000 175 -3.6558 2.00000 176 -3.6219 2.00000 177 -3.5433 2.00000 178 -3.5012 2.00000 179 -3.4941 2.00000 180 -3.4868 2.00000 181 -3.4822 2.00000 182 -3.3879 2.00000 183 -3.3791 2.00000 184 -3.3700 2.00000 185 -3.3506 2.00000 186 -3.3207 2.00000 187 -3.3194 2.00000 188 -3.2866 2.00000 189 -3.2644 2.00000 190 -3.2417 2.00000 191 -3.2275 2.00000 192 -3.2031 2.00000 193 -3.1933 2.00000 194 -3.1009 2.00000 195 -3.0965 2.00000 196 -3.0865 2.00000 197 -3.0323 2.00000 198 -3.0212 2.00000 199 -2.9520 2.00000 200 -2.9488 2.00000 201 -2.8948 2.00000 202 -2.8888 2.00000 203 -2.8172 2.00000 204 -2.8020 2.00000 205 -2.7828 2.00000 206 -2.7578 2.00000 207 -2.7159 2.00000 208 -2.7052 2.00000 209 -2.5605 2.00000 210 -2.5316 2.00000 211 -2.4678 2.00000 212 -2.4354 2.00000 213 -2.4125 2.00000 214 -2.4063 2.00000 215 -2.3726 2.00000 216 -2.3506 2.00000 217 -2.3308 2.00000 218 -2.2271 2.00000 219 -2.2074 2.00000 220 -2.1504 2.00000 221 -2.1149 2.00000 222 -2.1135 2.00000 223 -2.0651 2.00000 224 -1.9742 2.00000 225 -1.9719 2.00000 226 -1.9664 2.00000 227 -1.9585 2.00000 228 -1.9371 2.00000 229 -1.7050 2.00000 230 -1.6814 2.00000 231 -1.6740 2.00000 232 -1.6734 2.00000 233 -1.6691 2.00000 234 -1.6480 2.00000 235 -1.6083 2.00000 236 -1.5749 2.00000 237 -1.5034 2.00000 238 -1.4559 2.00000 239 -1.4498 2.00000 240 -1.3769 2.00000 241 -1.3587 2.00000 242 -1.3389 2.00000 243 -1.3239 2.00000 244 -1.3094 2.00000 245 -1.2887 2.00000 246 -1.2707 2.00000 247 -1.2652 2.00000 248 -1.2213 2.00000 249 -1.2014 2.00000 250 -1.1796 2.00000 251 -1.1651 2.00000 252 -1.1553 2.00000 253 -1.1433 2.00000 254 -1.1316 2.00000 255 -1.1238 2.00000 256 -1.0837 2.00000 257 -1.0747 2.00000 258 -1.0484 2.00000 259 -1.0380 2.00000 260 -1.0338 2.00000 261 -1.0073 2.00000 262 -1.0045 2.00000 263 -0.9941 2.00000 264 -0.9934 2.00000 265 -0.9883 2.00000 266 -0.9719 2.00000 267 -0.9713 2.00000 268 -0.9527 2.00000 269 -0.9154 2.00000 270 -0.8972 2.00000 271 -0.8700 2.00000 272 -0.8681 2.00000 273 -0.8317 2.00000 274 -0.8291 2.00000 275 -0.7880 2.00000 276 -0.7400 2.00000 277 -0.7243 2.00000 278 -0.6747 2.00000 279 -0.5359 2.00000 280 -0.5267 2.00000 281 5.1540 0.00000 282 5.4572 0.00000 283 5.5205 0.00000 284 5.6037 0.00000 285 6.1259 0.00000 286 6.1888 0.00000 287 6.3622 0.00000 288 6.5006 0.00000 289 6.5187 0.00000 290 6.6516 0.00000 291 6.8346 0.00000 292 6.8562 0.00000 293 6.9583 0.00000 294 7.0934 0.00000 295 7.1065 0.00000 296 7.1319 0.00000 297 7.1702 0.00000 298 7.2543 0.00000 299 7.2752 0.00000 300 7.2935 0.00000 301 7.3913 0.00000 302 7.4173 0.00000 303 7.4295 0.00000 304 7.5633 0.00000 305 7.5758 0.00000 306 7.5983 0.00000 307 7.6506 0.00000 308 7.6692 0.00000 309 7.6874 0.00000 310 7.7234 0.00000 311 7.7884 0.00000 312 7.8249 0.00000 313 7.8275 0.00000 314 7.8644 0.00000 315 7.9037 0.00000 316 7.9378 0.00000 317 7.9575 0.00000 318 7.9739 0.00000 319 8.0356 0.00000 320 8.0548 0.00000 321 8.0961 0.00000 322 8.1585 0.00000 323 8.1941 0.00000 324 8.2025 0.00000 325 8.2305 0.00000 326 8.2456 0.00000 327 8.2840 0.00000 328 8.2933 0.00000 329 8.3445 0.00000 330 8.3732 0.00000 331 8.3977 0.00000 332 8.4046 0.00000 333 8.4177 0.00000 334 8.4976 0.00000 335 8.5255 0.00000 336 8.5651 0.00000 337 8.5876 0.00000 338 8.6016 0.00000 339 8.6152 0.00000 340 8.6857 0.00000 341 8.7098 0.00000 342 8.7482 0.00000 343 8.7884 0.00000 344 8.8273 0.00000 345 8.8419 0.00000 346 8.8699 0.00000 347 8.8985 0.00000 348 8.9124 0.00000 349 8.9229 0.00000 350 8.9577 0.00000 351 8.9972 0.00000 352 9.0223 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2555 2.00000 2 -28.2555 2.00000 3 -27.8924 2.00000 4 -27.8924 2.00000 5 -27.8132 2.00000 6 -27.8132 2.00000 7 -27.8071 2.00000 8 -27.8070 2.00000 9 -23.5763 2.00000 10 -23.5707 2.00000 11 -23.5142 2.00000 12 -23.5082 2.00000 13 -23.2757 2.00000 14 -23.2684 2.00000 15 -23.2140 2.00000 16 -23.2112 2.00000 17 -20.1324 2.00000 18 -20.0991 2.00000 19 -20.0808 2.00000 20 -20.0310 2.00000 21 -19.9524 2.00000 22 -19.9436 2.00000 23 -19.9244 2.00000 24 -19.9182 2.00000 25 -19.8674 2.00000 26 -19.8652 2.00000 27 -19.8252 2.00000 28 -19.8235 2.00000 29 -19.7410 2.00000 30 -19.7382 2.00000 31 -19.7203 2.00000 32 -19.7075 2.00000 33 -19.6931 2.00000 34 -19.6848 2.00000 35 -19.6815 2.00000 36 -19.6555 2.00000 37 -19.4314 2.00000 38 -19.4114 2.00000 39 -19.3955 2.00000 40 -19.3879 2.00000 41 -19.3502 2.00000 42 -19.3318 2.00000 43 -19.3219 2.00000 44 -19.3175 2.00000 45 -19.2992 2.00000 46 -19.2932 2.00000 47 -19.2615 2.00000 48 -19.2273 2.00000 49 -19.2122 2.00000 50 -19.1913 2.00000 51 -19.1214 2.00000 52 -19.1018 2.00000 53 -19.0967 2.00000 54 -19.0847 2.00000 55 -19.0415 2.00000 56 -19.0407 2.00000 57 -19.0375 2.00000 58 -19.0206 2.00000 59 -18.9827 2.00000 60 -18.9614 2.00000 61 -18.9265 2.00000 62 -18.9028 2.00000 63 -13.5514 2.00000 64 -13.5505 2.00000 65 -13.0101 2.00000 66 -13.0057 2.00000 67 -12.9287 2.00000 68 -12.9268 2.00000 69 -12.8764 2.00000 70 -12.8716 2.00000 71 -11.7569 2.00000 72 -11.7546 2.00000 73 -11.7543 2.00000 74 -11.7542 2.00000 75 -11.7322 2.00000 76 -11.7319 2.00000 77 -11.4275 2.00000 78 -11.4225 2.00000 79 -11.3996 2.00000 80 -11.3981 2.00000 81 -11.3933 2.00000 82 -11.3908 2.00000 83 -11.3798 2.00000 84 -11.3791 2.00000 85 -11.3539 2.00000 86 -11.3533 2.00000 87 -11.3274 2.00000 88 -11.3223 2.00000 89 -11.2998 2.00000 90 -11.2990 2.00000 91 -11.2973 2.00000 92 -11.2950 2.00000 93 -11.2859 2.00000 94 -11.2829 2.00000 95 -9.5792 2.00000 96 -9.3951 2.00000 97 -9.3704 2.00000 98 -9.2852 2.00000 99 -9.2087 2.00000 100 -9.1134 2.00000 101 -9.0948 2.00000 102 -8.9165 2.00000 103 -8.1282 2.00000 104 -8.1062 2.00000 105 -8.0378 2.00000 106 -7.9084 2.00000 107 -7.8733 2.00000 108 -7.8461 2.00000 109 -7.8170 2.00000 110 -7.7918 2.00000 111 -7.7768 2.00000 112 -7.7063 2.00000 113 -7.6870 2.00000 114 -7.6456 2.00000 115 -7.6138 2.00000 116 -7.5772 2.00000 117 -7.5731 2.00000 118 -7.5203 2.00000 119 -7.4823 2.00000 120 -7.4700 2.00000 121 -7.4405 2.00000 122 -7.3666 2.00000 123 -7.3384 2.00000 124 -7.2669 2.00000 125 -7.2246 2.00000 126 -7.1190 2.00000 127 -7.0547 2.00000 128 -7.0178 2.00000 129 -6.9099 2.00000 130 -6.8998 2.00000 131 -6.8338 2.00000 132 -6.7778 2.00000 133 -6.7719 2.00000 134 -6.7617 2.00000 135 -6.6914 2.00000 136 -6.6665 2.00000 137 -6.5244 2.00000 138 -6.4950 2.00000 139 -6.4875 2.00000 140 -6.4844 2.00000 141 -6.4377 2.00000 142 -6.3416 2.00000 143 -6.3266 2.00000 144 -6.2980 2.00000 145 -6.1264 2.00000 146 -6.0837 2.00000 147 -5.9013 2.00000 148 -5.9008 2.00000 149 -5.5309 2.00000 150 -5.4210 2.00000 151 -5.3773 2.00000 152 -5.3322 2.00000 153 -5.1402 2.00000 154 -5.1053 2.00000 155 -5.0582 2.00000 156 -5.0070 2.00000 157 -4.9786 2.00000 158 -4.8339 2.00000 159 -4.7315 2.00000 160 -4.7120 2.00000 161 -4.7120 2.00000 162 -4.6973 2.00000 163 -4.6387 2.00000 164 -4.5726 2.00000 165 -4.4867 2.00000 166 -4.4717 2.00000 167 -4.4258 2.00000 168 -4.3995 2.00000 169 -3.9533 2.00000 170 -3.9361 2.00000 171 -3.8919 2.00000 172 -3.7756 2.00000 173 -3.7618 2.00000 174 -3.7150 2.00000 175 -3.6417 2.00000 176 -3.6094 2.00000 177 -3.5309 2.00000 178 -3.5253 2.00000 179 -3.5074 2.00000 180 -3.4881 2.00000 181 -3.4625 2.00000 182 -3.4240 2.00000 183 -3.3862 2.00000 184 -3.3556 2.00000 185 -3.3183 2.00000 186 -3.3145 2.00000 187 -3.3126 2.00000 188 -3.2783 2.00000 189 -3.2688 2.00000 190 -3.2429 2.00000 191 -3.2393 2.00000 192 -3.1994 2.00000 193 -3.1942 2.00000 194 -3.1248 2.00000 195 -3.1118 2.00000 196 -3.0974 2.00000 197 -3.0289 2.00000 198 -2.9979 2.00000 199 -2.9648 2.00000 200 -2.9350 2.00000 201 -2.8845 2.00000 202 -2.8804 2.00000 203 -2.8308 2.00000 204 -2.8065 2.00000 205 -2.7826 2.00000 206 -2.7379 2.00000 207 -2.7122 2.00000 208 -2.6989 2.00000 209 -2.5964 2.00000 210 -2.5144 2.00000 211 -2.4544 2.00000 212 -2.4541 2.00000 213 -2.4121 2.00000 214 -2.3874 2.00000 215 -2.3813 2.00000 216 -2.3522 2.00000 217 -2.3322 2.00000 218 -2.2169 2.00000 219 -2.1979 2.00000 220 -2.1634 2.00000 221 -2.1241 2.00000 222 -2.1224 2.00000 223 -2.0673 2.00000 224 -1.9978 2.00000 225 -1.9646 2.00000 226 -1.9554 2.00000 227 -1.9536 2.00000 228 -1.9520 2.00000 229 -1.7016 2.00000 230 -1.6880 2.00000 231 -1.6700 2.00000 232 -1.6680 2.00000 233 -1.6584 2.00000 234 -1.6506 2.00000 235 -1.5999 2.00000 236 -1.5736 2.00000 237 -1.4917 2.00000 238 -1.4615 2.00000 239 -1.4467 2.00000 240 -1.4083 2.00000 241 -1.3551 2.00000 242 -1.3439 2.00000 243 -1.3322 2.00000 244 -1.3296 2.00000 245 -1.3081 2.00000 246 -1.2850 2.00000 247 -1.2305 2.00000 248 -1.2286 2.00000 249 -1.1810 2.00000 250 -1.1739 2.00000 251 -1.1707 2.00000 252 -1.1529 2.00000 253 -1.1260 2.00000 254 -1.0953 2.00000 255 -1.0921 2.00000 256 -1.0822 2.00000 257 -1.0749 2.00000 258 -1.0739 2.00000 259 -1.0650 2.00000 260 -1.0473 2.00000 261 -1.0208 2.00000 262 -1.0095 2.00000 263 -0.9985 2.00000 264 -0.9930 2.00000 265 -0.9869 2.00000 266 -0.9657 2.00000 267 -0.9485 2.00000 268 -0.9297 2.00000 269 -0.9169 2.00000 270 -0.8971 2.00000 271 -0.8866 2.00000 272 -0.8677 2.00000 273 -0.8319 2.00000 274 -0.8269 2.00000 275 -0.8016 2.00000 276 -0.7491 2.00000 277 -0.7182 2.00000 278 -0.6820 2.00000 279 -0.5265 2.00000 280 -0.5254 2.00000 281 5.2424 0.00000 282 5.4705 0.00000 283 5.6809 0.00000 284 5.7156 0.00000 285 5.7926 0.00000 286 5.9363 0.00000 287 6.1056 0.00000 288 6.4371 0.00000 289 6.7414 0.00000 290 6.7627 0.00000 291 6.9037 0.00000 292 7.0081 0.00000 293 7.0172 0.00000 294 7.0777 0.00000 295 7.1056 0.00000 296 7.1593 0.00000 297 7.1875 0.00000 298 7.2175 0.00000 299 7.2592 0.00000 300 7.3507 0.00000 301 7.3998 0.00000 302 7.4841 0.00000 303 7.5305 0.00000 304 7.5335 0.00000 305 7.5547 0.00000 306 7.6268 0.00000 307 7.6623 0.00000 308 7.6731 0.00000 309 7.6826 0.00000 310 7.7720 0.00000 311 7.7840 0.00000 312 7.8030 0.00000 313 7.8053 0.00000 314 7.8708 0.00000 315 7.8960 0.00000 316 7.9208 0.00000 317 7.9573 0.00000 318 7.9797 0.00000 319 8.0128 0.00000 320 8.0362 0.00000 321 8.0598 0.00000 322 8.0947 0.00000 323 8.1261 0.00000 324 8.1809 0.00000 325 8.1881 0.00000 326 8.2174 0.00000 327 8.2306 0.00000 328 8.2979 0.00000 329 8.3558 0.00000 330 8.3887 0.00000 331 8.3910 0.00000 332 8.4336 0.00000 333 8.4782 0.00000 334 8.5183 0.00000 335 8.5240 0.00000 336 8.5636 0.00000 337 8.6060 0.00000 338 8.6094 0.00000 339 8.6185 0.00000 340 8.6285 0.00000 341 8.6885 0.00000 342 8.7027 0.00000 343 8.7189 0.00000 344 8.8106 0.00000 345 8.8133 0.00000 346 8.9065 0.00000 347 8.9268 0.00000 348 8.9513 0.00000 349 8.9843 0.00000 350 8.9933 0.00000 351 9.0154 0.00000 352 9.0241 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.089 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.089 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.798 -0.000 -0.000 -16.550 -0.000 -0.000 -0.001 -0.001 -0.000 -16.800 0.000 -0.000 -16.552 0.000 -0.001 -0.001 -0.000 0.000 -16.798 -0.000 0.000 -16.550 -0.000 -0.000 -16.550 -0.000 -0.000 -16.298 -0.000 -0.000 -0.001 -0.001 -0.000 -16.552 0.000 -0.000 -16.300 0.000 -0.001 -0.001 -0.000 0.000 -16.550 -0.000 0.000 -16.298 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.012 -0.020 0.000 0.013 0.020 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.069 0.004 0.000 -0.061 0.006 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.178 0.000 0.000 -1.179 0.000 0.000 0.030 0.006 0.000 0.000 0.000 -0.012 0.069 0.000 3.046 -0.048 0.000 -1.074 0.047 0.000 0.000 0.029 -0.014 -0.005 -0.020 0.004 0.000 -0.048 3.236 0.000 0.047 -1.241 0.000 0.000 -0.015 -0.010 -0.011 0.000 0.000 -1.179 0.000 0.000 1.192 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.013 -0.061 0.000 -1.074 0.047 0.000 1.112 -0.047 0.000 0.000 -0.023 0.014 0.004 0.020 0.006 0.000 0.047 -1.241 0.000 -0.047 1.258 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.029 -0.015 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.014 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908215 Edisp (eV): -12.29991 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.96421 1126.96421 1126.96421 Ewald -5131.81472 -8220.67331 -7130.27676 0.00000 -0.00013 385.60421 Hartree 6067.91019 3982.44933 4421.98295 -0.00000 -0.00000 269.71872 E(xc) -2508.47464 -2513.27462 -2509.53135 0.00003 0.00000 1.11387 Local -9188.96310 -4237.71045 -5548.36996 0.00026 0.00003 -638.25238 n-local -683.50222 -692.98437 -683.02716 0.00268 -0.00305 -2.31724 augment 156.70294 170.67299 155.61162 -0.00028 0.00010 -0.41586 Kinetic 10175.14765 10399.42502 10180.63250 0.06526 -0.00077 -15.90859 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99107 -15.00150 -13.63952 0.00000 -0.00000 0.45034 ------------------------------------------------------------------------------------- Total -0.02077 -0.13269 0.34652 0.00000 0.00000 -0.00695 in kB -0.02171 -0.13875 0.36234 0.00000 0.00000 -0.00726 external pressure = 0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.20 direct lattice vectors reciprocal lattice vectors 19.915330212 0.000000000 -0.224397353 0.050267392 -0.062243758 0.004865068 9.957665106 8.032933948 -0.112198677 0.000000000 0.124487517 0.000000000 -0.927961024 0.000000000 9.587981338 0.001176459 0.000000000 0.104411103 length of vectors 19.916594378 12.794362459 9.632782454 0.080154632 0.124487517 0.104417731 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 -.491E-08 0.548E+02 0.125E+03 -.103E-04 -.551E+02 0.447E+00 0.000E+00 0.368E+00 -.165E-02 0.943E-07 -.929E-03 0.125E+03 0.491E-08 -.548E+02 -.125E+03 0.103E-04 0.551E+02 -.447E+00 0.000E+00 -.368E+00 0.165E-02 -.943E-07 0.929E-03 -.141E+03 -.249E-05 0.606E+02 0.140E+03 0.195E-04 -.609E+02 0.593E+00 0.000E+00 0.266E+00 0.254E-02 -.886E-07 0.119E-02 0.141E+03 0.249E-05 -.606E+02 -.140E+03 -.195E-04 0.609E+02 -.593E+00 0.000E+00 -.266E+00 -.254E-02 0.886E-07 -.119E-02 -.354E+02 -.747E+02 -.640E+02 0.348E+02 0.741E+02 0.645E+02 0.546E+00 0.538E+00 -.391E+00 -.433E-03 0.114E-02 0.765E-03 0.354E+02 -.747E+02 0.640E+02 -.348E+02 0.741E+02 -.645E+02 -.546E+00 0.538E+00 0.391E+00 0.433E-03 0.114E-02 -.765E-03 0.354E+02 0.747E+02 0.640E+02 -.348E+02 -.741E+02 -.645E+02 -.546E+00 -.538E+00 0.391E+00 0.433E-03 -.114E-02 -.765E-03 -.354E+02 0.747E+02 -.640E+02 0.348E+02 -.741E+02 0.645E+02 0.546E+00 -.538E+00 -.391E+00 -.433E-03 -.114E-02 0.765E-03 -.825E-12 0.251E-13 -.219E-11 -.265E-12 0.686E-12 -.113E-12 0.646E-26 0.000E+00 0.000E+00 0.105E-11 -.753E-12 -.183E-11 0.810E-13 -.428E-13 0.117E-13 -.121E-12 -.139E-12 0.479E-14 0.194E-25 0.000E+00 -.517E-25 -.191E-12 0.816E-13 0.884E-12 -.231E-13 -.136E-13 -.728E-14 0.359E-12 0.222E-14 -.380E-13 0.103E-24 0.000E+00 0.414E-24 0.464E-13 0.277E-11 -.462E-11 0.105E-11 0.312E-11 0.228E-11 0.214E-11 0.150E-12 0.603E-12 -.414E-24 0.000E+00 0.000E+00 -.914E-12 -.546E-13 0.228E-12 -.130E+01 0.480E+00 0.134E+01 0.129E+01 -.312E+00 -.170E+01 0.289E-01 -.146E+00 0.359E+00 0.156E-03 0.706E-04 0.255E-03 0.130E+01 0.480E+00 -.134E+01 -.129E+01 -.312E+00 0.170E+01 -.289E-01 -.146E+00 -.359E+00 -.156E-03 0.706E-04 -.255E-03 0.130E+01 -.480E+00 -.134E+01 -.129E+01 0.312E+00 0.170E+01 -.289E-01 0.146E+00 -.359E+00 -.156E-03 -.706E-04 -.255E-03 -.130E+01 -.480E+00 0.134E+01 0.129E+01 0.312E+00 -.170E+01 0.289E-01 0.146E+00 0.359E+00 0.156E-03 -.706E-04 0.255E-03 -.536E+02 0.456E+01 -.530E+01 0.527E+02 -.653E+01 0.589E+01 0.922E+00 0.197E+01 -.601E+00 -.169E-03 0.138E-02 0.265E-03 0.536E+02 0.456E+01 0.530E+01 -.527E+02 -.653E+01 -.589E+01 -.922E+00 0.197E+01 0.601E+00 0.169E-03 0.138E-02 -.265E-03 0.536E+02 -.456E+01 0.530E+01 -.527E+02 0.653E+01 -.589E+01 -.922E+00 -.197E+01 0.601E+00 0.169E-03 -.138E-02 -.265E-03 -.536E+02 -.456E+01 -.530E+01 0.527E+02 0.653E+01 0.589E+01 0.922E+00 -.197E+01 -.601E+00 -.169E-03 -.138E-02 0.265E-03 0.520E+02 -.434E+01 0.120E+02 -.546E+02 0.588E+01 -.120E+02 0.251E+01 -.154E+01 -.288E-01 -.346E-02 0.120E-02 -.172E-02 -.520E+02 -.434E+01 -.120E+02 0.546E+02 0.588E+01 0.120E+02 -.251E+01 -.154E+01 0.288E-01 0.346E-02 0.120E-02 0.172E-02 -.520E+02 0.434E+01 -.120E+02 0.546E+02 -.588E+01 0.120E+02 -.251E+01 0.154E+01 0.288E-01 0.346E-02 -.120E-02 0.172E-02 0.520E+02 0.434E+01 0.120E+02 -.546E+02 -.588E+01 -.120E+02 0.251E+01 0.154E+01 -.288E-01 -.346E-02 -.120E-02 -.172E-02 0.122E+02 -.186E-06 -.559E+02 -.126E+02 0.105E-04 0.561E+02 0.378E+00 0.000E+00 -.231E+00 -.539E-03 -.721E-07 0.344E-02 -.122E+02 0.186E-06 0.559E+02 0.126E+02 -.105E-04 -.561E+02 -.378E+00 0.000E+00 0.231E+00 0.539E-03 0.721E-07 -.344E-02 0.374E+02 -.984E-07 0.753E+02 -.379E+02 0.773E-05 -.757E+02 0.592E+00 0.000E+00 0.439E+00 -.771E-03 -.577E-07 0.364E-02 -.374E+02 0.984E-07 -.753E+02 0.379E+02 -.773E-05 0.757E+02 -.592E+00 0.000E+00 -.439E+00 0.771E-03 0.576E-07 -.364E-02 0.215E+02 -.824E+02 0.309E+02 -.218E+02 0.826E+02 -.313E+02 0.223E+00 -.157E+00 0.401E+00 -.311E-03 0.156E-02 -.102E-02 -.215E+02 -.824E+02 -.309E+02 0.218E+02 0.826E+02 0.313E+02 -.223E+00 -.157E+00 -.401E+00 0.311E-03 0.156E-02 0.101E-02 -.215E+02 0.824E+02 -.309E+02 0.218E+02 -.826E+02 0.313E+02 -.223E+00 0.157E+00 -.401E+00 0.311E-03 -.156E-02 0.102E-02 0.215E+02 0.824E+02 0.309E+02 -.218E+02 -.826E+02 -.313E+02 0.223E+00 0.157E+00 0.401E+00 -.311E-03 -.156E-02 -.101E-02 0.240E+02 -.229E+03 0.997E+02 -.340E+02 0.264E+03 -.120E+03 0.100E+02 -.353E+02 0.202E+02 0.130E-02 0.118E-02 -.956E-03 -.240E+02 -.229E+03 -.997E+02 0.340E+02 0.264E+03 0.120E+03 -.100E+02 -.353E+02 -.202E+02 -.130E-02 0.118E-02 0.956E-03 -.240E+02 0.229E+03 -.997E+02 0.340E+02 -.264E+03 0.120E+03 -.100E+02 0.353E+02 -.202E+02 -.130E-02 -.118E-02 0.956E-03 0.240E+02 0.229E+03 0.997E+02 -.340E+02 -.264E+03 -.120E+03 0.100E+02 0.353E+02 0.202E+02 0.130E-02 -.118E-02 -.956E-03 0.108E+02 0.236E+03 0.113E+03 -.196E+02 -.272E+03 -.135E+03 0.878E+01 0.359E+02 0.223E+02 0.130E-03 -.658E-04 0.714E-03 -.108E+02 0.236E+03 -.113E+03 0.196E+02 -.272E+03 0.135E+03 -.878E+01 0.359E+02 -.223E+02 -.130E-03 -.658E-04 -.714E-03 -.108E+02 -.236E+03 -.113E+03 0.196E+02 0.272E+03 0.135E+03 -.878E+01 -.359E+02 -.223E+02 -.130E-03 0.658E-04 -.714E-03 0.108E+02 -.236E+03 0.113E+03 -.196E+02 0.272E+03 -.135E+03 0.878E+01 -.359E+02 0.223E+02 0.130E-03 0.658E-04 0.714E-03 0.359E+02 0.145E+02 -.235E+03 -.500E+02 -.166E+02 0.276E+03 0.142E+02 0.205E+01 -.411E+02 0.160E-02 0.104E-02 -.785E-03 -.359E+02 0.145E+02 0.235E+03 0.500E+02 -.166E+02 -.276E+03 -.142E+02 0.205E+01 0.411E+02 -.160E-02 0.104E-02 0.785E-03 -.359E+02 -.145E+02 0.235E+03 0.500E+02 0.166E+02 -.276E+03 -.142E+02 -.205E+01 0.411E+02 -.160E-02 -.104E-02 0.785E-03 0.359E+02 -.145E+02 -.235E+03 -.500E+02 0.166E+02 0.276E+03 0.142E+02 -.205E+01 -.411E+02 0.160E-02 -.104E-02 -.785E-03 -.121E+02 -.204E+03 0.984E+02 0.371E+01 0.238E+03 -.115E+03 0.843E+01 -.340E+02 0.162E+02 0.847E-03 -.276E-03 0.803E-03 0.121E+02 -.204E+03 -.984E+02 -.371E+01 0.238E+03 0.115E+03 -.843E+01 -.340E+02 -.162E+02 -.847E-03 -.276E-03 -.803E-03 0.121E+02 0.204E+03 -.984E+02 -.371E+01 -.238E+03 0.115E+03 -.843E+01 0.340E+02 -.162E+02 -.847E-03 0.276E-03 -.803E-03 -.121E+02 0.204E+03 0.984E+02 0.371E+01 -.238E+03 -.115E+03 0.843E+01 0.340E+02 0.162E+02 0.847E-03 0.276E-03 0.803E-03 0.682E+01 0.195E+03 0.103E+03 -.171E+02 -.227E+03 -.119E+03 0.104E+02 0.322E+02 0.161E+02 0.202E-02 0.150E-02 0.250E-03 -.682E+01 0.195E+03 -.103E+03 0.171E+02 -.227E+03 0.119E+03 -.104E+02 0.322E+02 -.161E+02 -.202E-02 0.150E-02 -.250E-03 -.682E+01 -.195E+03 -.103E+03 0.171E+02 0.227E+03 0.119E+03 -.104E+02 -.322E+02 -.161E+02 -.202E-02 -.150E-02 -.250E-03 0.682E+01 -.195E+03 0.103E+03 -.171E+02 0.227E+03 -.119E+03 0.104E+02 -.322E+02 0.161E+02 0.202E-02 -.150E-02 0.250E-03 0.251E+02 -.136E+02 -.225E+03 -.377E+02 0.153E+02 0.264E+03 0.126E+02 -.167E+01 -.388E+02 -.352E-03 0.714E-03 0.466E-02 -.251E+02 -.136E+02 0.225E+03 0.377E+02 0.153E+02 -.264E+03 -.126E+02 -.167E+01 0.388E+02 0.352E-03 0.714E-03 -.466E-02 -.251E+02 0.136E+02 0.225E+03 0.377E+02 -.153E+02 -.264E+03 -.126E+02 0.167E+01 0.388E+02 0.352E-03 -.714E-03 -.466E-02 0.251E+02 0.136E+02 -.225E+03 -.377E+02 -.153E+02 0.264E+03 0.126E+02 0.167E+01 -.388E+02 -.352E-03 -.714E-03 0.466E-02 -.247E+03 -.469E+02 -.122E+02 0.287E+03 0.533E+02 0.162E+02 -.404E+02 -.629E+01 -.402E+01 -.298E-02 0.912E-03 0.531E-03 0.247E+03 -.469E+02 0.122E+02 -.287E+03 0.533E+02 -.162E+02 0.404E+02 -.629E+01 0.402E+01 0.298E-02 0.912E-03 -.531E-03 0.247E+03 0.469E+02 0.122E+02 -.287E+03 -.533E+02 -.162E+02 0.404E+02 0.629E+01 0.402E+01 0.298E-02 -.912E-03 -.531E-03 -.247E+03 0.469E+02 -.122E+02 0.287E+03 -.533E+02 0.162E+02 -.404E+02 0.629E+01 -.402E+01 -.298E-02 -.912E-03 0.531E-03 -.279E+03 0.169E+02 -.240E+01 0.326E+03 -.185E+02 0.348E+01 -.469E+02 0.164E+01 -.112E+01 0.287E-02 0.455E-03 -.373E-03 0.279E+03 0.169E+02 0.240E+01 -.326E+03 -.185E+02 -.348E+01 0.469E+02 0.164E+01 0.112E+01 -.287E-02 0.455E-03 0.373E-03 0.279E+03 -.169E+02 0.240E+01 -.326E+03 0.185E+02 -.348E+01 0.469E+02 -.164E+01 0.112E+01 -.287E-02 -.455E-03 0.373E-03 -.279E+03 -.169E+02 -.240E+01 0.326E+03 0.185E+02 0.348E+01 -.469E+02 -.164E+01 -.112E+01 0.287E-02 -.455E-03 -.373E-03 -.131E+02 0.653E-05 -.124E+03 -.575E+00 0.207E-05 0.918E+02 0.137E+02 0.000E+00 0.325E+02 -.346E-02 0.597E-07 0.348E-02 0.131E+02 -.653E-05 0.124E+03 0.575E+00 -.207E-05 -.918E+02 -.137E+02 0.000E+00 -.325E+02 0.346E-02 -.597E-07 -.348E-02 0.717E+00 0.352E-05 -.110E+03 -.498E+01 -.391E-06 0.776E+02 0.427E+01 -.136E-19 0.329E+02 0.214E-02 -.875E-08 0.721E-03 -.717E+00 -.352E-05 0.110E+03 0.498E+01 0.391E-06 -.776E+02 -.427E+01 0.136E-19 -.329E+02 -.214E-02 0.874E-08 -.721E-03 0.268E+02 0.534E+02 -.761E+00 -.317E+02 -.214E+02 -.946E+01 0.493E+01 -.320E+02 0.103E+02 -.692E-04 0.420E-03 0.120E-02 -.268E+02 0.534E+02 0.761E+00 0.317E+02 -.214E+02 0.946E+01 -.493E+01 -.320E+02 -.103E+02 0.691E-04 0.420E-03 -.120E-02 -.268E+02 -.534E+02 0.761E+00 0.317E+02 0.214E+02 0.946E+01 -.493E+01 0.320E+02 -.103E+02 0.692E-04 -.420E-03 -.120E-02 0.268E+02 -.534E+02 -.761E+00 -.317E+02 0.214E+02 -.946E+01 0.493E+01 0.320E+02 0.103E+02 -.691E-04 -.420E-03 0.120E-02 0.189E+02 -.107E+03 0.157E+03 -.536E+02 0.998E+02 -.176E+03 0.347E+02 0.688E+01 0.188E+02 0.634E-03 0.707E-03 0.983E-04 -.189E+02 -.107E+03 -.157E+03 0.536E+02 0.998E+02 0.176E+03 -.347E+02 0.688E+01 -.188E+02 -.635E-03 0.707E-03 -.983E-04 -.189E+02 0.107E+03 -.157E+03 0.536E+02 -.998E+02 0.176E+03 -.347E+02 -.688E+01 -.188E+02 -.634E-03 -.707E-03 -.983E-04 0.189E+02 0.107E+03 0.157E+03 -.536E+02 -.998E+02 -.176E+03 0.347E+02 -.688E+01 0.188E+02 0.635E-03 -.707E-03 0.983E-04 0.234E+02 0.104E+03 0.119E+03 -.604E+02 -.917E+02 -.123E+03 0.370E+02 -.120E+02 0.313E+01 0.137E-02 0.219E-03 -.290E-02 -.234E+02 0.104E+03 -.119E+03 0.604E+02 -.917E+02 0.123E+03 -.370E+02 -.120E+02 -.313E+01 -.137E-02 0.219E-03 0.290E-02 -.234E+02 -.104E+03 -.119E+03 0.604E+02 0.917E+02 0.123E+03 -.370E+02 0.120E+02 -.313E+01 -.137E-02 -.219E-03 0.290E-02 0.234E+02 -.104E+03 0.119E+03 -.604E+02 0.917E+02 -.123E+03 0.370E+02 0.120E+02 0.313E+01 0.137E-02 -.219E-03 -.290E-02 -.160E+02 0.353E+02 -.288E+02 0.374E+02 -.133E+02 0.420E+02 -.214E+02 -.220E+02 -.132E+02 0.705E-03 -.114E-02 -.162E-03 0.160E+02 0.353E+02 0.288E+02 -.374E+02 -.133E+02 -.420E+02 0.214E+02 -.220E+02 0.132E+02 -.705E-03 -.114E-02 0.162E-03 0.160E+02 -.353E+02 0.288E+02 -.374E+02 0.133E+02 -.420E+02 0.214E+02 0.220E+02 0.132E+02 -.705E-03 0.114E-02 0.162E-03 -.160E+02 -.353E+02 -.288E+02 0.374E+02 0.133E+02 0.420E+02 -.214E+02 0.220E+02 -.132E+02 0.705E-03 0.114E-02 -.162E-03 0.342E+02 -.423E-05 -.528E+02 -.625E+02 -.124E-05 0.299E+02 0.283E+02 0.000E+00 0.228E+02 -.378E-03 0.295E-07 -.210E-02 -.342E+02 0.423E-05 0.528E+02 0.625E+02 0.124E-05 -.299E+02 -.283E+02 0.000E+00 -.228E+02 0.378E-03 -.295E-07 0.210E-02 -.735E+02 0.352E-06 -.376E+02 0.814E+02 0.457E-07 0.392E+02 -.789E+01 0.106E-21 -.147E+01 0.122E-03 -.205E-07 0.328E-03 0.735E+02 -.352E-06 0.376E+02 -.814E+02 -.457E-07 -.392E+02 0.789E+01 -.106E-21 0.147E+01 -.122E-03 0.205E-07 -.328E-03 0.317E+02 0.793E-06 -.942E+02 -.357E+02 0.458E-06 0.102E+03 0.408E+01 0.000E+00 -.744E+01 0.242E-03 -.561E-08 -.143E-03 -.317E+02 -.793E-06 0.942E+02 0.357E+02 -.458E-06 -.102E+03 -.408E+01 0.000E+00 0.744E+01 -.242E-03 0.561E-08 0.143E-03 -.534E+02 0.194E-06 -.391E+02 0.602E+02 0.370E-07 0.419E+02 -.679E+01 0.000E+00 -.280E+01 0.979E-03 0.677E-08 0.465E-03 0.534E+02 -.194E-06 0.391E+02 -.602E+02 -.370E-07 -.419E+02 0.679E+01 0.000E+00 0.280E+01 -.979E-03 -.677E-08 -.465E-03 0.482E+02 -.638E-07 -.900E+02 -.534E+02 0.151E-06 0.967E+02 0.519E+01 0.000E+00 -.666E+01 -.665E-04 0.152E-08 0.388E-03 -.482E+02 0.638E-07 0.900E+02 0.534E+02 -.151E-06 -.967E+02 -.519E+01 0.000E+00 0.666E+01 0.665E-04 -.152E-08 -.388E-03 -.360E+02 0.273E+02 -.490E+02 0.404E+02 -.293E+02 0.543E+02 -.439E+01 0.191E+01 -.519E+01 0.514E-04 -.232E-04 0.221E-03 0.360E+02 0.273E+02 0.490E+02 -.404E+02 -.293E+02 -.543E+02 0.439E+01 0.191E+01 0.519E+01 -.514E-04 -.232E-04 -.221E-03 0.360E+02 -.273E+02 0.490E+02 -.404E+02 0.293E+02 -.543E+02 0.439E+01 -.191E+01 0.519E+01 -.514E-04 0.232E-04 -.221E-03 -.360E+02 -.273E+02 -.490E+02 0.404E+02 0.293E+02 0.543E+02 -.439E+01 -.191E+01 -.519E+01 0.514E-04 0.232E-04 0.221E-03 0.417E+02 0.656E+02 0.191E+02 -.459E+02 -.717E+02 -.209E+02 0.418E+01 0.615E+01 0.181E+01 -.155E-03 -.563E-04 0.525E-05 -.417E+02 0.656E+02 -.191E+02 0.459E+02 -.717E+02 0.209E+02 -.418E+01 0.615E+01 -.181E+01 0.155E-03 -.563E-04 -.525E-05 -.417E+02 -.656E+02 -.191E+02 0.459E+02 0.717E+02 0.209E+02 -.418E+01 -.615E+01 -.181E+01 0.155E-03 0.563E-04 -.525E-05 0.417E+02 -.656E+02 0.191E+02 -.459E+02 0.717E+02 -.209E+02 0.418E+01 -.615E+01 0.181E+01 -.155E-03 0.563E-04 0.525E-05 -.629E+02 -.190E+02 0.461E+02 0.700E+02 0.188E+02 -.496E+02 -.699E+01 0.277E+00 0.349E+01 0.259E-03 0.116E-03 -.512E-04 0.629E+02 -.190E+02 -.461E+02 -.700E+02 0.188E+02 0.496E+02 0.699E+01 0.277E+00 -.349E+01 -.259E-03 0.116E-03 0.512E-04 0.629E+02 0.190E+02 -.461E+02 -.700E+02 -.188E+02 0.496E+02 0.699E+01 -.277E+00 -.349E+01 -.259E-03 -.116E-03 0.512E-04 -.629E+02 0.190E+02 0.461E+02 0.700E+02 -.188E+02 -.496E+02 -.699E+01 -.277E+00 0.349E+01 0.259E-03 -.116E-03 -.512E-04 -.180E+02 -.456E+02 -.243E+02 0.191E+02 0.491E+02 0.312E+02 -.117E+01 -.354E+01 -.692E+01 0.127E-03 0.119E-03 0.172E-03 0.180E+02 -.456E+02 0.243E+02 -.191E+02 0.491E+02 -.312E+02 0.117E+01 -.354E+01 0.692E+01 -.127E-03 0.119E-03 -.172E-03 0.180E+02 0.456E+02 0.243E+02 -.191E+02 -.491E+02 -.312E+02 0.117E+01 0.354E+01 0.692E+01 -.127E-03 -.119E-03 -.172E-03 -.180E+02 0.456E+02 -.243E+02 0.191E+02 -.491E+02 0.312E+02 -.117E+01 0.354E+01 -.692E+01 0.127E-03 -.119E-03 0.172E-03 -.525E+02 0.266E+02 0.662E+02 0.581E+02 -.270E+02 -.725E+02 -.559E+01 0.349E+00 0.626E+01 0.855E-04 -.807E-04 -.107E-03 0.525E+02 0.266E+02 -.662E+02 -.581E+02 -.270E+02 0.725E+02 0.559E+01 0.349E+00 -.626E+01 -.855E-04 -.807E-04 0.107E-03 0.525E+02 -.266E+02 -.662E+02 -.581E+02 0.270E+02 0.725E+02 0.559E+01 -.349E+00 -.626E+01 -.855E-04 0.807E-04 0.107E-03 -.525E+02 -.266E+02 0.662E+02 0.581E+02 0.270E+02 -.725E+02 -.559E+01 -.349E+00 0.626E+01 0.855E-04 0.807E-04 -.107E-03 -.318E+02 0.499E+02 -.229E+02 0.346E+02 -.538E+02 0.292E+02 -.279E+01 0.397E+01 -.632E+01 0.148E-03 -.105E-03 -.198E-03 0.318E+02 0.499E+02 0.229E+02 -.346E+02 -.538E+02 -.292E+02 0.279E+01 0.397E+01 0.632E+01 -.148E-03 -.105E-03 0.198E-03 0.318E+02 -.499E+02 0.229E+02 -.346E+02 0.538E+02 -.292E+02 0.279E+01 -.397E+01 0.632E+01 -.148E-03 0.105E-03 0.198E-03 -.318E+02 -.499E+02 -.229E+02 0.346E+02 0.538E+02 0.292E+02 -.279E+01 -.397E+01 -.632E+01 0.148E-03 0.105E-03 -.198E-03 -.295E+01 0.801E+02 -.269E+01 0.369E+01 -.878E+02 0.205E+01 -.776E+00 0.767E+01 0.625E+00 0.782E-04 0.431E-04 -.534E-04 0.295E+01 0.801E+02 0.269E+01 -.369E+01 -.878E+02 -.205E+01 0.776E+00 0.767E+01 -.625E+00 -.783E-04 0.431E-04 0.534E-04 0.295E+01 -.801E+02 0.269E+01 -.369E+01 0.878E+02 -.205E+01 0.776E+00 -.767E+01 -.625E+00 -.782E-04 -.431E-04 0.534E-04 -.295E+01 -.801E+02 -.269E+01 0.369E+01 0.878E+02 0.205E+01 -.776E+00 -.767E+01 0.625E+00 0.783E-04 -.431E-04 -.534E-04 0.468E+02 -.104E+02 0.215E+02 -.535E+02 0.122E+02 -.253E+02 0.677E+01 -.179E+01 0.383E+01 0.116E-03 -.946E-04 -.832E-04 -.468E+02 -.104E+02 -.215E+02 0.535E+02 0.122E+02 0.253E+02 -.677E+01 -.179E+01 -.383E+01 -.116E-03 -.946E-04 0.832E-04 -.468E+02 0.104E+02 -.215E+02 0.535E+02 -.122E+02 0.253E+02 -.677E+01 0.179E+01 -.383E+01 -.116E-03 0.946E-04 0.832E-04 0.468E+02 0.104E+02 0.215E+02 -.535E+02 -.122E+02 -.253E+02 0.677E+01 0.179E+01 0.383E+01 0.116E-03 0.946E-04 -.832E-04 -.593E+02 -.882E-06 0.161E+02 0.663E+02 -.129E-05 -.186E+02 -.705E+01 -.847E-21 0.251E+01 -.110E-02 0.131E-07 0.258E-03 0.593E+02 0.882E-06 -.161E+02 -.663E+02 0.129E-05 0.186E+02 0.705E+01 0.847E-21 -.251E+01 0.110E-02 -.131E-07 -.258E-03 0.134E+02 -.549E-07 -.802E+02 -.138E+02 -.116E-06 0.884E+02 0.429E+00 -.424E-21 -.813E+01 -.680E-05 0.648E-08 -.692E-03 -.134E+02 0.549E-07 0.802E+02 0.138E+02 0.116E-06 -.884E+02 -.429E+00 0.424E-21 0.813E+01 0.680E-05 -.648E-08 0.692E-03 ----------------------------------------------------------------------------------------------- 0.246E-10 0.190E-09 0.365E-09 -.449E-12 0.861E-13 0.270E-12 0.544E-14 -.142E-13 0.533E-14 0.231E-10 0.375E-10 -.903E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43840 -0.00000 3.86763 -0.000420 0.000000 -0.004437 5.54896 -0.00000 5.49595 0.000420 0.000000 0.004437 2.93842 -0.00000 8.90230 -0.002495 0.000000 0.005262 16.04895 -0.00000 0.46129 0.002495 0.000000 -0.005262 23.02404 4.93735 7.80142 0.001635 0.001718 -0.007084 15.87866 4.93735 1.33777 -0.001635 0.001718 0.007084 5.92100 3.09559 1.44997 -0.001635 -0.001718 0.007084 13.06637 3.09559 7.91362 0.001635 -0.001718 -0.007084 9.49368 -0.00000 4.68179 0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51485 4.01647 4.73789 0.000000 0.000000 -0.000000 14.47252 4.01647 4.62569 0.000000 0.000000 -0.000000 19.71913 4.01803 2.13955 0.010205 0.001234 0.007195 19.18357 4.01803 6.99963 -0.010205 0.001234 -0.007195 9.22590 4.01491 7.11183 -0.010205 -0.001234 -0.007195 9.76147 4.01491 2.25175 0.010205 -0.001234 0.007195 21.34819 5.27813 4.71987 -0.000540 -0.009180 0.006793 17.55450 5.27813 4.41932 0.000540 -0.009180 -0.006793 7.59684 2.75480 4.53151 0.000540 0.009180 -0.006793 11.39053 2.75480 4.83207 -0.000540 0.009180 0.006793 17.05629 2.75382 9.27163 -0.008256 0.003091 -0.025412 21.84641 2.75382 -0.13245 0.008256 0.003091 0.025412 11.88875 5.27911 -0.02025 0.008256 -0.003091 0.025412 7.09862 5.27911 9.38383 -0.008256 -0.003091 -0.025412 3.90452 -0.00000 2.56790 -0.002310 0.000000 0.005641 15.08285 -0.00000 6.79568 0.002310 0.000000 -0.005641 2.27634 -0.00000 5.81565 -0.013053 0.000000 0.001054 16.71103 -0.00000 3.54793 0.013053 0.000000 -0.001054 23.43949 6.23860 1.01191 -0.003723 0.004759 -0.001502 15.46321 6.23860 8.12727 0.003723 0.004759 0.001502 5.50555 1.79434 8.23947 0.003723 -0.004759 0.001502 13.48182 1.79434 1.12411 -0.003723 -0.004759 -0.001502 20.45487 3.86579 8.58435 0.003706 -0.016605 0.002975 18.44783 3.86579 0.55484 -0.003706 -0.016605 -0.002975 8.49017 4.16715 0.66704 -0.003706 0.016605 -0.002975 10.49720 4.16715 8.69655 0.003706 0.016605 0.002975 20.93886 4.17123 3.82663 -0.001352 0.007491 -0.004725 17.96384 4.17123 5.31256 0.001352 0.007491 0.004725 8.00617 3.86170 5.42476 0.001352 -0.007491 0.004725 10.98120 3.86170 3.93883 -0.001352 -0.007491 -0.004725 20.77029 5.08962 6.06493 -0.017547 0.004936 0.006116 18.13241 5.08962 3.07426 0.017547 0.004936 -0.006116 8.17474 2.94332 3.18645 0.017547 -0.004936 -0.006116 10.81263 2.94332 6.17713 -0.017547 -0.004936 0.006116 20.90300 6.59327 4.13472 0.006501 -0.002034 -0.008021 17.99970 6.59327 5.00447 -0.006501 -0.002034 0.008021 8.04203 1.43966 5.11667 -0.006501 0.002034 0.008021 10.94534 1.43966 4.24692 0.006501 0.002034 -0.008021 20.40201 1.45152 8.88149 0.008905 0.024549 0.004197 18.50069 1.45152 0.25770 -0.008905 0.024549 -0.004197 8.54302 6.58141 0.36990 -0.008905 -0.024549 -0.004197 10.44435 6.58141 8.99369 0.008905 -0.024549 0.004197 21.31007 2.95611 1.24536 -0.004627 0.001075 0.001129 17.59263 2.95611 7.89382 0.004627 0.001075 -0.001129 7.63496 5.07683 8.00602 0.004627 -0.001075 -0.001129 11.35240 5.07683 1.35756 -0.004627 -0.001075 0.001129 22.83541 5.34824 4.82217 -0.000870 0.008533 -0.020273 16.06729 5.34824 4.31702 0.000870 0.008533 0.020273 6.10962 2.68470 4.42922 0.000870 -0.008533 0.020273 12.87775 2.68470 4.93436 -0.000870 -0.008533 -0.020273 3.40157 2.69856 0.11232 -0.011309 -0.004335 -0.007588 15.58580 2.69856 9.25126 0.011309 -0.004335 0.007588 25.54347 5.33437 9.13906 0.011309 0.004335 0.007588 13.35923 5.33437 0.00012 -0.011309 0.004335 -0.007588 0.73549 -0.00000 1.93824 -0.011931 0.000000 0.003603 18.25188 -0.00000 7.42534 0.011931 0.000000 -0.003603 10.01468 -0.00000 6.64637 0.005023 0.000000 -0.000323 8.97269 -0.00000 2.71722 -0.005023 0.000000 0.000323 3.65974 2.74964 6.13308 -0.000216 -0.011487 0.000745 15.32762 2.74964 3.23050 0.000216 -0.011487 -0.000745 25.28529 5.28329 3.11830 0.000216 0.011487 -0.000745 13.61741 5.28329 6.02089 -0.000216 0.011487 0.000745 20.44519 5.84300 1.49225 0.002872 0.004894 -0.010477 18.45751 5.84300 7.64694 -0.002872 0.004894 0.010477 8.49984 2.18993 7.75914 -0.002872 -0.004894 0.010477 10.48753 2.18993 1.60445 0.002872 -0.004894 -0.010477 19.85556 2.20179 6.23196 0.003187 0.002052 -0.017055 19.04714 2.20179 2.90722 -0.003187 0.002052 0.017055 9.08947 5.83114 3.01942 -0.003187 -0.002052 0.017055 9.89790 5.83114 6.34416 0.003187 -0.002052 -0.017055 3.60942 2.99845 3.20095 0.000565 0.002020 0.000287 15.37795 2.99845 6.16263 -0.000565 0.002020 -0.000287 25.33562 5.03449 6.05044 -0.000565 -0.002020 -0.000287 13.56708 5.03449 3.08875 0.000565 -0.002020 0.000287 12.29812 -0.00000 7.91587 -0.013492 0.000000 -0.012023 6.68925 -0.00000 1.44772 0.013492 0.000000 0.012023 1.69891 -0.00000 2.13488 -0.010059 0.000000 -0.001267 17.28846 -0.00000 7.22870 0.010059 0.000000 0.001267 0.27953 -0.00000 2.79611 0.016286 0.000000 0.007422 18.70784 -0.00000 6.56747 -0.016286 0.000000 -0.007422 10.93299 -0.00000 7.04191 -0.004567 0.000000 -0.004880 8.05438 -0.00000 2.32167 0.004567 0.000000 0.004880 9.42175 -0.00000 7.41603 0.002653 0.000000 -0.001456 9.56562 -0.00000 1.94755 -0.002653 0.000000 0.001456 4.27988 2.45537 6.86821 0.003384 -0.002647 0.002853 14.70748 2.45537 2.49537 -0.003384 -0.002647 -0.002853 24.66515 5.57756 2.38318 -0.003384 0.002647 -0.002853 14.23755 5.57756 6.75601 0.003384 0.002647 0.002853 3.13120 1.94116 5.90692 -0.000382 -0.003606 -0.002779 15.85617 1.94116 3.45667 0.000382 -0.003606 0.002779 25.81383 6.09178 3.34447 0.000382 0.003606 0.002779 13.08886 6.09178 5.79472 -0.000382 0.003606 -0.002779 21.34094 5.81083 1.07329 0.004631 -0.004040 -0.011454 17.56176 5.81083 8.06590 -0.004631 -0.004040 0.011454 7.60410 2.22210 8.17810 -0.004631 0.004040 0.011454 11.38327 2.22210 1.18549 0.004631 0.004040 -0.011454 20.61449 6.28483 2.35981 -0.004377 0.006875 0.006833 18.28821 6.28483 6.77938 0.004377 0.006875 -0.006833 8.33054 1.74810 6.89158 0.004377 -0.006875 -0.006833 10.65683 1.74810 2.47201 -0.004377 -0.006875 0.006833 20.52141 2.15745 5.52166 0.000515 0.007838 -0.012133 18.38129 2.15745 3.61753 -0.000515 0.007838 0.012133 8.42362 5.87548 3.72973 -0.000515 -0.007838 0.012133 10.56375 5.87548 5.63385 0.000515 -0.007838 -0.012133 20.22422 1.70901 7.00341 -0.001300 -0.009312 -0.001678 18.67848 1.70901 2.13578 0.001300 -0.009312 0.001678 8.72081 6.32393 2.24798 0.001300 0.009312 0.001678 10.26656 6.32393 7.11561 -0.001300 0.009312 -0.001678 3.69994 2.01672 3.11478 -0.010569 0.006748 0.002977 15.28742 2.01672 6.24880 0.010569 0.006748 -0.002977 25.24509 6.01621 6.13660 0.010569 -0.006748 -0.002977 13.65761 6.01621 3.00258 -0.010569 -0.006748 0.002977 22.68548 3.20711 2.50072 0.006731 -0.005391 0.003233 16.21722 3.20711 6.63847 -0.006731 -0.005391 -0.003233 6.25956 4.82582 6.75067 -0.006731 0.005391 -0.003233 12.72781 4.82582 2.61291 0.006731 0.005391 0.003233 13.24358 -0.00000 7.61238 -0.007402 0.000000 0.021327 5.74379 -0.00000 1.75121 0.007402 0.000000 -0.021327 12.27457 -0.00000 8.89659 0.018327 0.000000 -0.016115 6.71280 -0.00000 0.46699 -0.018327 0.000000 0.016115 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8518252087 eV energy without entropy= -689.8518252087 energy(sigma->0) = -689.85182521 d Force = 0.5500345E-03[ 0.390E-03, 0.710E-03] d Energy = 0.5824202E-03-0.324E-04 d Force = 0.6260106E+00[ 0.625E+00, 0.627E+00] d Ewald = 0.5706263E+00 0.554E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000582 1 .order -0.000543 -0.000706 -0.000380 (g-gl).g = 0.179E-02 g.g = 0.218E-02 gl.gl = 0.298E-02 g(Force) = 0.209E-02 g(Stress)= 0.892E-04 ortho =-0.114E-03 gamma = 0.59951 trial = 0.33451 opt step = 0.72353 (harmonic = 0.72353) maximal distance =0.00442340 next E = -689.852007 (d E = -0.00076) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7039575E-04 (-0.2048501E-01) number of electron 560.0000003 magnetization augmentation part 35.0823940 magnetization free energy = -0.677551848567E+03 energy without entropy= -0.677551848567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.4101617E-03 (-0.4678376E-03) number of electron 560.0000003 magnetization augmentation part 35.0826183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9736 0.9736 free energy = -0.677552258729E+03 energy without entropy= -0.677552258729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2897946E-04 (-0.9577462E-05) number of electron 560.0000003 magnetization augmentation part 35.0827833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5202 1.0308 2.0096 free energy = -0.677552229749E+03 energy without entropy= -0.677552229749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7549512E-05 (-0.7332017E-05) number of electron 560.0000003 magnetization augmentation part 35.0827833 magnetization free energy = -0.677552222200E+03 energy without entropy= -0.677552222200E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5396 2 -35.5396 3 -35.1589 4 -35.1589 5 -35.0852 6 -35.0852 7 -35.0852 8 -35.0852 9 -39.1779 10 -39.2049 11 -39.0819 12 -39.0819 13 -39.0757 14 -39.0757 15 -39.0757 16 -39.0757 17 -95.1581 18 -95.1581 19 -95.1581 20 -95.1581 21 -94.8772 22 -94.8772 23 -94.8772 24 -94.8772 25 -93.8979 26 -93.8979 27 -93.3543 28 -93.3543 29 -93.2646 30 -93.2646 31 -93.2646 32 -93.2646 33 -74.4418 34 -74.4418 35 -74.4418 36 -74.4418 37 -74.6511 38 -74.6511 39 -74.6511 40 -74.6511 41 -74.6408 42 -74.6408 43 -74.6408 44 -74.6408 45 -74.8420 46 -74.8420 47 -74.8420 48 -74.8420 49 -74.6167 50 -74.6167 51 -74.6167 52 -74.6167 53 -74.5281 54 -74.5281 55 -74.5281 56 -74.5281 57 -74.7313 58 -74.7313 59 -74.7313 60 -74.7313 61 -74.2069 62 -74.2069 63 -74.2069 64 -74.2069 65 -75.2399 66 -75.2399 67 -74.9233 68 -74.9233 69 -75.1270 70 -75.1270 71 -75.1270 72 -75.1270 73 -74.8805 74 -74.8805 75 -74.8805 76 -74.8805 77 -75.3637 78 -75.3637 79 -75.3637 80 -75.3637 81 -75.1552 82 -75.1552 83 -75.1552 84 -75.1552 85 -75.1029 86 -75.1029 87 -38.7616 88 -38.7616 89 -39.1446 90 -39.1446 91 -38.0579 92 -38.0579 93 -39.0006 94 -39.0006 95 -38.2680 96 -38.2680 97 -38.2680 98 -38.2680 99 -38.5888 100 -38.5888 101 -38.5888 102 -38.5888 103 -38.2698 104 -38.2698 105 -38.2698 106 -38.2698 107 -38.5271 108 -38.5271 109 -38.5271 110 -38.5271 111 -39.1223 112 -39.1223 113 -39.1223 114 -39.1223 115 -38.8157 116 -38.8158 117 -38.8157 118 -38.8158 119 -38.6424 120 -38.6424 121 -38.6424 122 -38.6424 123 -38.4993 124 -38.4993 125 -38.4993 126 -38.4993 127 -38.5992 128 -38.5992 129 -38.7806 130 -38.7806 E-fermi : -0.2864 XC(G=0): -8.5162 alpha+bet : -7.6892 Fermi energy: -0.2864457263 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2557 2.00000 2 -28.2556 2.00000 3 -27.8930 2.00000 4 -27.8929 2.00000 5 -27.8141 2.00000 6 -27.8141 2.00000 7 -27.8080 2.00000 8 -27.8079 2.00000 9 -23.5794 2.00000 10 -23.5708 2.00000 11 -23.5142 2.00000 12 -23.5114 2.00000 13 -23.2727 2.00000 14 -23.2671 2.00000 15 -23.2130 2.00000 16 -23.2085 2.00000 17 -20.1288 2.00000 18 -20.1046 2.00000 19 -20.0693 2.00000 20 -20.0469 2.00000 21 -19.9600 2.00000 22 -19.9389 2.00000 23 -19.9195 2.00000 24 -19.9160 2.00000 25 -19.8796 2.00000 26 -19.8599 2.00000 27 -19.8230 2.00000 28 -19.8215 2.00000 29 -19.7349 2.00000 30 -19.7311 2.00000 31 -19.7117 2.00000 32 -19.7029 2.00000 33 -19.6979 2.00000 34 -19.6790 2.00000 35 -19.6704 2.00000 36 -19.6696 2.00000 37 -19.4400 2.00000 38 -19.4078 2.00000 39 -19.3925 2.00000 40 -19.3872 2.00000 41 -19.3404 2.00000 42 -19.3385 2.00000 43 -19.3203 2.00000 44 -19.3171 2.00000 45 -19.2993 2.00000 46 -19.2985 2.00000 47 -19.2505 2.00000 48 -19.2444 2.00000 49 -19.2217 2.00000 50 -19.1814 2.00000 51 -19.1197 2.00000 52 -19.0951 2.00000 53 -19.0900 2.00000 54 -19.0826 2.00000 55 -19.0379 2.00000 56 -19.0350 2.00000 57 -19.0325 2.00000 58 -19.0213 2.00000 59 -18.9861 2.00000 60 -18.9651 2.00000 61 -18.9296 2.00000 62 -18.9046 2.00000 63 -13.5489 2.00000 64 -13.5476 2.00000 65 -13.0106 2.00000 66 -13.0055 2.00000 67 -12.9356 2.00000 68 -12.9335 2.00000 69 -12.8777 2.00000 70 -12.8748 2.00000 71 -11.7564 2.00000 72 -11.7546 2.00000 73 -11.7537 2.00000 74 -11.7537 2.00000 75 -11.7303 2.00000 76 -11.7301 2.00000 77 -11.4279 2.00000 78 -11.4223 2.00000 79 -11.3999 2.00000 80 -11.3983 2.00000 81 -11.3927 2.00000 82 -11.3921 2.00000 83 -11.3798 2.00000 84 -11.3787 2.00000 85 -11.3552 2.00000 86 -11.3535 2.00000 87 -11.3278 2.00000 88 -11.3237 2.00000 89 -11.3012 2.00000 90 -11.2985 2.00000 91 -11.2982 2.00000 92 -11.2960 2.00000 93 -11.2864 2.00000 94 -11.2841 2.00000 95 -9.6217 2.00000 96 -9.4541 2.00000 97 -9.4149 2.00000 98 -9.2635 2.00000 99 -9.2512 2.00000 100 -9.0293 2.00000 101 -9.0205 2.00000 102 -8.8700 2.00000 103 -8.1745 2.00000 104 -8.0469 2.00000 105 -7.9647 2.00000 106 -7.8962 2.00000 107 -7.8920 2.00000 108 -7.8602 2.00000 109 -7.8166 2.00000 110 -7.7913 2.00000 111 -7.7796 2.00000 112 -7.6899 2.00000 113 -7.6746 2.00000 114 -7.6497 2.00000 115 -7.6262 2.00000 116 -7.6173 2.00000 117 -7.5621 2.00000 118 -7.5351 2.00000 119 -7.4895 2.00000 120 -7.4818 2.00000 121 -7.4298 2.00000 122 -7.3464 2.00000 123 -7.3441 2.00000 124 -7.2365 2.00000 125 -7.1545 2.00000 126 -7.1532 2.00000 127 -7.1229 2.00000 128 -7.0407 2.00000 129 -6.9427 2.00000 130 -6.9004 2.00000 131 -6.8071 2.00000 132 -6.8001 2.00000 133 -6.7663 2.00000 134 -6.7472 2.00000 135 -6.6999 2.00000 136 -6.6650 2.00000 137 -6.5476 2.00000 138 -6.5451 2.00000 139 -6.5396 2.00000 140 -6.4202 2.00000 141 -6.3996 2.00000 142 -6.3947 2.00000 143 -6.2716 2.00000 144 -6.2640 2.00000 145 -6.1108 2.00000 146 -6.1069 2.00000 147 -5.9216 2.00000 148 -5.8813 2.00000 149 -5.5285 2.00000 150 -5.4932 2.00000 151 -5.3551 2.00000 152 -5.3370 2.00000 153 -5.1278 2.00000 154 -5.0766 2.00000 155 -5.0618 2.00000 156 -5.0124 2.00000 157 -5.0028 2.00000 158 -4.8424 2.00000 159 -4.7505 2.00000 160 -4.7354 2.00000 161 -4.7269 2.00000 162 -4.6231 2.00000 163 -4.6151 2.00000 164 -4.5703 2.00000 165 -4.5163 2.00000 166 -4.4834 2.00000 167 -4.3332 2.00000 168 -4.3194 2.00000 169 -3.9649 2.00000 170 -3.8801 2.00000 171 -3.8528 2.00000 172 -3.8164 2.00000 173 -3.7816 2.00000 174 -3.7568 2.00000 175 -3.6793 2.00000 176 -3.6465 2.00000 177 -3.6376 2.00000 178 -3.6038 2.00000 179 -3.5663 2.00000 180 -3.5170 2.00000 181 -3.4265 2.00000 182 -3.4179 2.00000 183 -3.4144 2.00000 184 -3.3988 2.00000 185 -3.3633 2.00000 186 -3.3435 2.00000 187 -3.3198 2.00000 188 -3.2902 2.00000 189 -3.2853 2.00000 190 -3.2620 2.00000 191 -3.2037 2.00000 192 -3.1597 2.00000 193 -3.1432 2.00000 194 -3.1188 2.00000 195 -3.0831 2.00000 196 -3.0094 2.00000 197 -2.9998 2.00000 198 -2.9879 2.00000 199 -2.9669 2.00000 200 -2.9152 2.00000 201 -2.8997 2.00000 202 -2.8285 2.00000 203 -2.7642 2.00000 204 -2.7599 2.00000 205 -2.7475 2.00000 206 -2.7172 2.00000 207 -2.6999 2.00000 208 -2.6848 2.00000 209 -2.5698 2.00000 210 -2.5539 2.00000 211 -2.4653 2.00000 212 -2.4399 2.00000 213 -2.4304 2.00000 214 -2.4206 2.00000 215 -2.3668 2.00000 216 -2.3520 2.00000 217 -2.3494 2.00000 218 -2.2800 2.00000 219 -2.2684 2.00000 220 -2.1902 2.00000 221 -2.1160 2.00000 222 -2.1043 2.00000 223 -2.0998 2.00000 224 -1.9656 2.00000 225 -1.9648 2.00000 226 -1.9526 2.00000 227 -1.9367 2.00000 228 -1.9202 2.00000 229 -1.7138 2.00000 230 -1.7126 2.00000 231 -1.7095 2.00000 232 -1.6917 2.00000 233 -1.6585 2.00000 234 -1.6523 2.00000 235 -1.5973 2.00000 236 -1.5587 2.00000 237 -1.4587 2.00000 238 -1.4530 2.00000 239 -1.4530 2.00000 240 -1.3815 2.00000 241 -1.3479 2.00000 242 -1.3409 2.00000 243 -1.3305 2.00000 244 -1.3279 2.00000 245 -1.2957 2.00000 246 -1.2502 2.00000 247 -1.2484 2.00000 248 -1.2291 2.00000 249 -1.2225 2.00000 250 -1.2020 2.00000 251 -1.1644 2.00000 252 -1.1381 2.00000 253 -1.1322 2.00000 254 -1.1061 2.00000 255 -1.1022 2.00000 256 -1.0891 2.00000 257 -1.0727 2.00000 258 -1.0620 2.00000 259 -1.0428 2.00000 260 -1.0374 2.00000 261 -1.0164 2.00000 262 -1.0151 2.00000 263 -1.0098 2.00000 264 -1.0047 2.00000 265 -0.9970 2.00000 266 -0.9799 2.00000 267 -0.9325 2.00000 268 -0.9265 2.00000 269 -0.9007 2.00000 270 -0.8787 2.00000 271 -0.8409 2.00000 272 -0.8385 2.00000 273 -0.8344 2.00000 274 -0.8034 2.00000 275 -0.7301 2.00000 276 -0.7288 2.00000 277 -0.7275 2.00000 278 -0.7215 2.00000 279 -0.5318 2.00000 280 -0.5216 2.00000 281 4.4209 0.00000 282 5.5496 0.00000 283 5.7326 0.00000 284 6.0373 0.00000 285 6.1527 0.00000 286 6.3208 0.00000 287 6.3787 0.00000 288 6.4403 0.00000 289 6.5867 0.00000 290 6.6789 0.00000 291 6.7898 0.00000 292 6.8752 0.00000 293 6.9527 0.00000 294 6.9666 0.00000 295 7.1154 0.00000 296 7.1347 0.00000 297 7.1639 0.00000 298 7.2167 0.00000 299 7.3651 0.00000 300 7.4394 0.00000 301 7.4428 0.00000 302 7.4580 0.00000 303 7.5345 0.00000 304 7.5378 0.00000 305 7.5579 0.00000 306 7.5904 0.00000 307 7.5920 0.00000 308 7.6945 0.00000 309 7.7264 0.00000 310 7.7512 0.00000 311 7.7903 0.00000 312 7.7948 0.00000 313 7.8133 0.00000 314 7.9015 0.00000 315 7.9033 0.00000 316 7.9115 0.00000 317 7.9533 0.00000 318 7.9658 0.00000 319 7.9859 0.00000 320 8.0291 0.00000 321 8.0360 0.00000 322 8.0767 0.00000 323 8.1103 0.00000 324 8.1810 0.00000 325 8.2215 0.00000 326 8.2244 0.00000 327 8.2291 0.00000 328 8.2559 0.00000 329 8.3332 0.00000 330 8.3698 0.00000 331 8.4115 0.00000 332 8.4462 0.00000 333 8.4594 0.00000 334 8.4697 0.00000 335 8.4920 0.00000 336 8.5446 0.00000 337 8.5560 0.00000 338 8.5710 0.00000 339 8.6673 0.00000 340 8.6901 0.00000 341 8.6909 0.00000 342 8.7149 0.00000 343 8.7354 0.00000 344 8.7544 0.00000 345 8.7760 0.00000 346 8.8188 0.00000 347 8.8562 0.00000 348 8.8949 0.00000 349 8.9084 0.00000 350 8.9970 0.00000 351 9.0028 0.00000 352 9.0052 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2557 2.00000 2 -28.2556 2.00000 3 -27.8929 2.00000 4 -27.8929 2.00000 5 -27.8141 2.00000 6 -27.8141 2.00000 7 -27.8079 2.00000 8 -27.8079 2.00000 9 -23.5787 2.00000 10 -23.5716 2.00000 11 -23.5149 2.00000 12 -23.5106 2.00000 13 -23.2731 2.00000 14 -23.2667 2.00000 15 -23.2125 2.00000 16 -23.2089 2.00000 17 -20.1287 2.00000 18 -20.1041 2.00000 19 -20.0695 2.00000 20 -20.0478 2.00000 21 -19.9581 2.00000 22 -19.9379 2.00000 23 -19.9195 2.00000 24 -19.9175 2.00000 25 -19.8801 2.00000 26 -19.8600 2.00000 27 -19.8232 2.00000 28 -19.8222 2.00000 29 -19.7332 2.00000 30 -19.7325 2.00000 31 -19.7149 2.00000 32 -19.7006 2.00000 33 -19.6959 2.00000 34 -19.6783 2.00000 35 -19.6744 2.00000 36 -19.6669 2.00000 37 -19.4381 2.00000 38 -19.4080 2.00000 39 -19.3944 2.00000 40 -19.3880 2.00000 41 -19.3443 2.00000 42 -19.3350 2.00000 43 -19.3196 2.00000 44 -19.3181 2.00000 45 -19.2990 2.00000 46 -19.2969 2.00000 47 -19.2572 2.00000 48 -19.2403 2.00000 49 -19.2145 2.00000 50 -19.1866 2.00000 51 -19.1189 2.00000 52 -19.0952 2.00000 53 -19.0899 2.00000 54 -19.0834 2.00000 55 -19.0384 2.00000 56 -19.0346 2.00000 57 -19.0326 2.00000 58 -19.0206 2.00000 59 -18.9862 2.00000 60 -18.9649 2.00000 61 -18.9296 2.00000 62 -18.9048 2.00000 63 -13.5483 2.00000 64 -13.5482 2.00000 65 -13.0083 2.00000 66 -13.0078 2.00000 67 -12.9348 2.00000 68 -12.9345 2.00000 69 -12.8763 2.00000 70 -12.8759 2.00000 71 -11.7558 2.00000 72 -11.7552 2.00000 73 -11.7539 2.00000 74 -11.7535 2.00000 75 -11.7302 2.00000 76 -11.7301 2.00000 77 -11.4257 2.00000 78 -11.4255 2.00000 79 -11.4001 2.00000 80 -11.4000 2.00000 81 -11.3898 2.00000 82 -11.3896 2.00000 83 -11.3813 2.00000 84 -11.3808 2.00000 85 -11.3541 2.00000 86 -11.3541 2.00000 87 -11.3257 2.00000 88 -11.3256 2.00000 89 -11.3000 2.00000 90 -11.2996 2.00000 91 -11.2977 2.00000 92 -11.2974 2.00000 93 -11.2851 2.00000 94 -11.2851 2.00000 95 -9.6101 2.00000 96 -9.4842 2.00000 97 -9.4003 2.00000 98 -9.2855 2.00000 99 -9.2021 2.00000 100 -9.0799 2.00000 101 -8.9895 2.00000 102 -8.8753 2.00000 103 -8.1658 2.00000 104 -8.0486 2.00000 105 -7.9952 2.00000 106 -7.8957 2.00000 107 -7.8714 2.00000 108 -7.8566 2.00000 109 -7.8105 2.00000 110 -7.8092 2.00000 111 -7.7391 2.00000 112 -7.7374 2.00000 113 -7.6525 2.00000 114 -7.6492 2.00000 115 -7.6097 2.00000 116 -7.6012 2.00000 117 -7.5663 2.00000 118 -7.5636 2.00000 119 -7.4856 2.00000 120 -7.4771 2.00000 121 -7.4191 2.00000 122 -7.3634 2.00000 123 -7.3066 2.00000 124 -7.2497 2.00000 125 -7.1768 2.00000 126 -7.1487 2.00000 127 -7.1270 2.00000 128 -7.1189 2.00000 129 -6.8859 2.00000 130 -6.8718 2.00000 131 -6.8349 2.00000 132 -6.8007 2.00000 133 -6.7593 2.00000 134 -6.7102 2.00000 135 -6.7016 2.00000 136 -6.6615 2.00000 137 -6.5916 2.00000 138 -6.5523 2.00000 139 -6.5233 2.00000 140 -6.4172 2.00000 141 -6.4055 2.00000 142 -6.3936 2.00000 143 -6.2677 2.00000 144 -6.2657 2.00000 145 -6.1171 2.00000 146 -6.0985 2.00000 147 -5.9137 2.00000 148 -5.8897 2.00000 149 -5.5175 2.00000 150 -5.5005 2.00000 151 -5.3750 2.00000 152 -5.3336 2.00000 153 -5.1059 2.00000 154 -5.0897 2.00000 155 -5.0675 2.00000 156 -5.0136 2.00000 157 -4.9333 2.00000 158 -4.9006 2.00000 159 -4.7563 2.00000 160 -4.7489 2.00000 161 -4.6635 2.00000 162 -4.6440 2.00000 163 -4.6032 2.00000 164 -4.5872 2.00000 165 -4.5137 2.00000 166 -4.5047 2.00000 167 -4.3407 2.00000 168 -4.3159 2.00000 169 -3.9748 2.00000 170 -3.8940 2.00000 171 -3.8325 2.00000 172 -3.8136 2.00000 173 -3.7784 2.00000 174 -3.7516 2.00000 175 -3.6965 2.00000 176 -3.6839 2.00000 177 -3.6032 2.00000 178 -3.5980 2.00000 179 -3.5710 2.00000 180 -3.5377 2.00000 181 -3.4232 2.00000 182 -3.4194 2.00000 183 -3.3985 2.00000 184 -3.3855 2.00000 185 -3.3442 2.00000 186 -3.3426 2.00000 187 -3.3241 2.00000 188 -3.3145 2.00000 189 -3.2753 2.00000 190 -3.2588 2.00000 191 -3.2130 2.00000 192 -3.1413 2.00000 193 -3.1348 2.00000 194 -3.1075 2.00000 195 -3.0812 2.00000 196 -3.0447 2.00000 197 -3.0400 2.00000 198 -2.9953 2.00000 199 -2.9482 2.00000 200 -2.8926 2.00000 201 -2.8639 2.00000 202 -2.8521 2.00000 203 -2.7542 2.00000 204 -2.7541 2.00000 205 -2.7340 2.00000 206 -2.7220 2.00000 207 -2.7042 2.00000 208 -2.6891 2.00000 209 -2.5792 2.00000 210 -2.5472 2.00000 211 -2.4563 2.00000 212 -2.4536 2.00000 213 -2.4070 2.00000 214 -2.4069 2.00000 215 -2.3643 2.00000 216 -2.3620 2.00000 217 -2.3553 2.00000 218 -2.3209 2.00000 219 -2.2691 2.00000 220 -2.1684 2.00000 221 -2.1212 2.00000 222 -2.1034 2.00000 223 -2.0914 2.00000 224 -1.9747 2.00000 225 -1.9695 2.00000 226 -1.9478 2.00000 227 -1.9406 2.00000 228 -1.9273 2.00000 229 -1.7127 2.00000 230 -1.7096 2.00000 231 -1.6967 2.00000 232 -1.6827 2.00000 233 -1.6748 2.00000 234 -1.6290 2.00000 235 -1.5828 2.00000 236 -1.5792 2.00000 237 -1.4730 2.00000 238 -1.4728 2.00000 239 -1.4337 2.00000 240 -1.3712 2.00000 241 -1.3711 2.00000 242 -1.3451 2.00000 243 -1.3153 2.00000 244 -1.3119 2.00000 245 -1.2908 2.00000 246 -1.2618 2.00000 247 -1.2566 2.00000 248 -1.2435 2.00000 249 -1.2173 2.00000 250 -1.1853 2.00000 251 -1.1747 2.00000 252 -1.1373 2.00000 253 -1.1348 2.00000 254 -1.1343 2.00000 255 -1.1014 2.00000 256 -1.0945 2.00000 257 -1.0832 2.00000 258 -1.0463 2.00000 259 -1.0377 2.00000 260 -1.0268 2.00000 261 -1.0192 2.00000 262 -1.0070 2.00000 263 -0.9975 2.00000 264 -0.9967 2.00000 265 -0.9713 2.00000 266 -0.9582 2.00000 267 -0.9483 2.00000 268 -0.9343 2.00000 269 -0.9143 2.00000 270 -0.8924 2.00000 271 -0.8706 2.00000 272 -0.8378 2.00000 273 -0.8377 2.00000 274 -0.7992 2.00000 275 -0.7463 2.00000 276 -0.7350 2.00000 277 -0.7225 2.00000 278 -0.6799 2.00000 279 -0.5408 2.00000 280 -0.5297 2.00000 281 4.7695 0.00000 282 4.9315 0.00000 283 5.8463 0.00000 284 5.9145 0.00000 285 6.1823 0.00000 286 6.3689 0.00000 287 6.3951 0.00000 288 6.5010 0.00000 289 6.6429 0.00000 290 6.7624 0.00000 291 6.8799 0.00000 292 6.9732 0.00000 293 7.0151 0.00000 294 7.0386 0.00000 295 7.0539 0.00000 296 7.1861 0.00000 297 7.1909 0.00000 298 7.2975 0.00000 299 7.3101 0.00000 300 7.3224 0.00000 301 7.3890 0.00000 302 7.4040 0.00000 303 7.5019 0.00000 304 7.5555 0.00000 305 7.5700 0.00000 306 7.6096 0.00000 307 7.6490 0.00000 308 7.6529 0.00000 309 7.6738 0.00000 310 7.7304 0.00000 311 7.7504 0.00000 312 7.7764 0.00000 313 7.7970 0.00000 314 7.8161 0.00000 315 7.8546 0.00000 316 7.9042 0.00000 317 7.9220 0.00000 318 7.9716 0.00000 319 8.0000 0.00000 320 8.0251 0.00000 321 8.0529 0.00000 322 8.1093 0.00000 323 8.1143 0.00000 324 8.1648 0.00000 325 8.2284 0.00000 326 8.2307 0.00000 327 8.2497 0.00000 328 8.2723 0.00000 329 8.3286 0.00000 330 8.3389 0.00000 331 8.3483 0.00000 332 8.3993 0.00000 333 8.4347 0.00000 334 8.4793 0.00000 335 8.5167 0.00000 336 8.5659 0.00000 337 8.5665 0.00000 338 8.6121 0.00000 339 8.6353 0.00000 340 8.6952 0.00000 341 8.7122 0.00000 342 8.7155 0.00000 343 8.7319 0.00000 344 8.7617 0.00000 345 8.7786 0.00000 346 8.8148 0.00000 347 8.8865 0.00000 348 8.9144 0.00000 349 8.9256 0.00000 350 8.9571 0.00000 351 8.9825 0.00000 352 9.0156 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2556 2.00000 2 -28.2556 2.00000 3 -27.8930 2.00000 4 -27.8929 2.00000 5 -27.8141 2.00000 6 -27.8141 2.00000 7 -27.8080 2.00000 8 -27.8079 2.00000 9 -23.5780 2.00000 10 -23.5723 2.00000 11 -23.5157 2.00000 12 -23.5098 2.00000 13 -23.2735 2.00000 14 -23.2662 2.00000 15 -23.2121 2.00000 16 -23.2094 2.00000 17 -20.1290 2.00000 18 -20.1043 2.00000 19 -20.0691 2.00000 20 -20.0472 2.00000 21 -19.9565 2.00000 22 -19.9386 2.00000 23 -19.9200 2.00000 24 -19.9184 2.00000 25 -19.8808 2.00000 26 -19.8591 2.00000 27 -19.8252 2.00000 28 -19.8211 2.00000 29 -19.7338 2.00000 30 -19.7312 2.00000 31 -19.7174 2.00000 32 -19.6973 2.00000 33 -19.6947 2.00000 34 -19.6815 2.00000 35 -19.6750 2.00000 36 -19.6651 2.00000 37 -19.4363 2.00000 38 -19.4082 2.00000 39 -19.3960 2.00000 40 -19.3884 2.00000 41 -19.3485 2.00000 42 -19.3320 2.00000 43 -19.3205 2.00000 44 -19.3162 2.00000 45 -19.2996 2.00000 46 -19.2955 2.00000 47 -19.2632 2.00000 48 -19.2327 2.00000 49 -19.2103 2.00000 50 -19.1926 2.00000 51 -19.1196 2.00000 52 -19.0950 2.00000 53 -19.0898 2.00000 54 -19.0833 2.00000 55 -19.0389 2.00000 56 -19.0345 2.00000 57 -19.0327 2.00000 58 -19.0198 2.00000 59 -18.9864 2.00000 60 -18.9647 2.00000 61 -18.9296 2.00000 62 -18.9050 2.00000 63 -13.5489 2.00000 64 -13.5476 2.00000 65 -13.0102 2.00000 66 -13.0059 2.00000 67 -12.9352 2.00000 68 -12.9337 2.00000 69 -12.8780 2.00000 70 -12.8743 2.00000 71 -11.7557 2.00000 72 -11.7552 2.00000 73 -11.7542 2.00000 74 -11.7534 2.00000 75 -11.7303 2.00000 76 -11.7300 2.00000 77 -11.4276 2.00000 78 -11.4227 2.00000 79 -11.4003 2.00000 80 -11.3980 2.00000 81 -11.3933 2.00000 82 -11.3915 2.00000 83 -11.3796 2.00000 84 -11.3794 2.00000 85 -11.3549 2.00000 86 -11.3543 2.00000 87 -11.3279 2.00000 88 -11.3234 2.00000 89 -11.3016 2.00000 90 -11.2989 2.00000 91 -11.2980 2.00000 92 -11.2956 2.00000 93 -11.2865 2.00000 94 -11.2841 2.00000 95 -9.6211 2.00000 96 -9.4489 2.00000 97 -9.4068 2.00000 98 -9.2651 2.00000 99 -9.2394 2.00000 100 -9.0630 2.00000 101 -9.0514 2.00000 102 -8.8259 2.00000 103 -8.1674 2.00000 104 -8.0542 2.00000 105 -7.9796 2.00000 106 -7.9061 2.00000 107 -7.8900 2.00000 108 -7.8544 2.00000 109 -7.8147 2.00000 110 -7.7973 2.00000 111 -7.7856 2.00000 112 -7.6575 2.00000 113 -7.6559 2.00000 114 -7.6552 2.00000 115 -7.6208 2.00000 116 -7.6156 2.00000 117 -7.5522 2.00000 118 -7.5467 2.00000 119 -7.4903 2.00000 120 -7.4613 2.00000 121 -7.4152 2.00000 122 -7.3906 2.00000 123 -7.3519 2.00000 124 -7.2547 2.00000 125 -7.1454 2.00000 126 -7.1440 2.00000 127 -7.1290 2.00000 128 -7.0580 2.00000 129 -6.9788 2.00000 130 -6.9090 2.00000 131 -6.7712 2.00000 132 -6.7704 2.00000 133 -6.7677 2.00000 134 -6.7156 2.00000 135 -6.6823 2.00000 136 -6.6763 2.00000 137 -6.6012 2.00000 138 -6.5594 2.00000 139 -6.5276 2.00000 140 -6.4104 2.00000 141 -6.4056 2.00000 142 -6.3866 2.00000 143 -6.2762 2.00000 144 -6.2601 2.00000 145 -6.1265 2.00000 146 -6.0871 2.00000 147 -5.9059 2.00000 148 -5.8983 2.00000 149 -5.5498 2.00000 150 -5.4491 2.00000 151 -5.3963 2.00000 152 -5.3305 2.00000 153 -5.1254 2.00000 154 -5.0979 2.00000 155 -5.0261 2.00000 156 -5.0182 2.00000 157 -4.9595 2.00000 158 -4.8540 2.00000 159 -4.7979 2.00000 160 -4.7416 2.00000 161 -4.6715 2.00000 162 -4.6367 2.00000 163 -4.6224 2.00000 164 -4.5440 2.00000 165 -4.5273 2.00000 166 -4.5135 2.00000 167 -4.3446 2.00000 168 -4.3137 2.00000 169 -3.9900 2.00000 170 -3.8726 2.00000 171 -3.8534 2.00000 172 -3.8109 2.00000 173 -3.7747 2.00000 174 -3.7686 2.00000 175 -3.6754 2.00000 176 -3.6508 2.00000 177 -3.6345 2.00000 178 -3.5855 2.00000 179 -3.5606 2.00000 180 -3.5534 2.00000 181 -3.4536 2.00000 182 -3.4183 2.00000 183 -3.3980 2.00000 184 -3.3843 2.00000 185 -3.3576 2.00000 186 -3.3327 2.00000 187 -3.3180 2.00000 188 -3.3023 2.00000 189 -3.2684 2.00000 190 -3.2533 2.00000 191 -3.2134 2.00000 192 -3.1735 2.00000 193 -3.1446 2.00000 194 -3.0991 2.00000 195 -3.0680 2.00000 196 -3.0348 2.00000 197 -3.0208 2.00000 198 -2.9726 2.00000 199 -2.9625 2.00000 200 -2.8885 2.00000 201 -2.8766 2.00000 202 -2.8237 2.00000 203 -2.7631 2.00000 204 -2.7551 2.00000 205 -2.7524 2.00000 206 -2.7194 2.00000 207 -2.7137 2.00000 208 -2.6750 2.00000 209 -2.5910 2.00000 210 -2.5404 2.00000 211 -2.4805 2.00000 212 -2.4467 2.00000 213 -2.3971 2.00000 214 -2.3955 2.00000 215 -2.3783 2.00000 216 -2.3646 2.00000 217 -2.3574 2.00000 218 -2.2663 2.00000 219 -2.2605 2.00000 220 -2.2061 2.00000 221 -2.1130 2.00000 222 -2.1037 2.00000 223 -2.0969 2.00000 224 -1.9811 2.00000 225 -1.9785 2.00000 226 -1.9629 2.00000 227 -1.9419 2.00000 228 -1.9198 2.00000 229 -1.7112 2.00000 230 -1.7017 2.00000 231 -1.6988 2.00000 232 -1.6855 2.00000 233 -1.6765 2.00000 234 -1.6282 2.00000 235 -1.5793 2.00000 236 -1.5765 2.00000 237 -1.4662 2.00000 238 -1.4657 2.00000 239 -1.4514 2.00000 240 -1.3971 2.00000 241 -1.3758 2.00000 242 -1.3271 2.00000 243 -1.3241 2.00000 244 -1.3214 2.00000 245 -1.2918 2.00000 246 -1.2752 2.00000 247 -1.2321 2.00000 248 -1.2230 2.00000 249 -1.2191 2.00000 250 -1.1903 2.00000 251 -1.1700 2.00000 252 -1.1447 2.00000 253 -1.1446 2.00000 254 -1.1250 2.00000 255 -1.0933 2.00000 256 -1.0739 2.00000 257 -1.0725 2.00000 258 -1.0673 2.00000 259 -1.0422 2.00000 260 -1.0385 2.00000 261 -1.0370 2.00000 262 -1.0294 2.00000 263 -0.9803 2.00000 264 -0.9781 2.00000 265 -0.9724 2.00000 266 -0.9563 2.00000 267 -0.9541 2.00000 268 -0.9174 2.00000 269 -0.8997 2.00000 270 -0.8858 2.00000 271 -0.8796 2.00000 272 -0.8607 2.00000 273 -0.8365 2.00000 274 -0.7999 2.00000 275 -0.7418 2.00000 276 -0.7414 2.00000 277 -0.7211 2.00000 278 -0.6880 2.00000 279 -0.5378 2.00000 280 -0.5224 2.00000 281 4.9576 0.00000 282 5.1279 0.00000 283 5.2061 0.00000 284 5.7270 0.00000 285 6.3065 0.00000 286 6.3781 0.00000 287 6.5923 0.00000 288 6.6641 0.00000 289 6.7432 0.00000 290 6.8407 0.00000 291 6.8590 0.00000 292 6.8927 0.00000 293 7.0101 0.00000 294 7.1191 0.00000 295 7.1267 0.00000 296 7.1385 0.00000 297 7.1703 0.00000 298 7.2456 0.00000 299 7.2601 0.00000 300 7.3076 0.00000 301 7.3604 0.00000 302 7.4947 0.00000 303 7.5236 0.00000 304 7.5441 0.00000 305 7.6016 0.00000 306 7.6310 0.00000 307 7.6395 0.00000 308 7.6683 0.00000 309 7.6845 0.00000 310 7.6921 0.00000 311 7.7724 0.00000 312 7.7763 0.00000 313 7.7838 0.00000 314 7.8305 0.00000 315 7.8345 0.00000 316 7.8770 0.00000 317 7.9157 0.00000 318 7.9167 0.00000 319 7.9188 0.00000 320 8.0236 0.00000 321 8.0263 0.00000 322 8.0577 0.00000 323 8.1632 0.00000 324 8.2027 0.00000 325 8.2123 0.00000 326 8.2263 0.00000 327 8.2492 0.00000 328 8.2661 0.00000 329 8.3613 0.00000 330 8.3841 0.00000 331 8.4047 0.00000 332 8.4466 0.00000 333 8.4693 0.00000 334 8.5019 0.00000 335 8.5025 0.00000 336 8.5097 0.00000 337 8.5545 0.00000 338 8.5548 0.00000 339 8.6126 0.00000 340 8.6248 0.00000 341 8.6669 0.00000 342 8.6685 0.00000 343 8.7010 0.00000 344 8.8021 0.00000 345 8.8069 0.00000 346 8.8071 0.00000 347 8.8168 0.00000 348 8.8366 0.00000 349 8.8790 0.00000 350 8.9592 0.00000 351 8.9765 0.00000 352 8.9769 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2557 2.00000 2 -28.2556 2.00000 3 -27.8930 2.00000 4 -27.8929 2.00000 5 -27.8141 2.00000 6 -27.8141 2.00000 7 -27.8080 2.00000 8 -27.8079 2.00000 9 -23.5792 2.00000 10 -23.5706 2.00000 11 -23.5141 2.00000 12 -23.5113 2.00000 13 -23.2730 2.00000 14 -23.2674 2.00000 15 -23.2131 2.00000 16 -23.2086 2.00000 17 -20.1341 2.00000 18 -20.1006 2.00000 19 -20.0828 2.00000 20 -20.0335 2.00000 21 -19.9561 2.00000 22 -19.9440 2.00000 23 -19.9157 2.00000 24 -19.9147 2.00000 25 -19.8736 2.00000 26 -19.8658 2.00000 27 -19.8230 2.00000 28 -19.8199 2.00000 29 -19.7342 2.00000 30 -19.7308 2.00000 31 -19.7167 2.00000 32 -19.7124 2.00000 33 -19.6962 2.00000 34 -19.6789 2.00000 35 -19.6736 2.00000 36 -19.6577 2.00000 37 -19.4343 2.00000 38 -19.4098 2.00000 39 -19.3916 2.00000 40 -19.3871 2.00000 41 -19.3407 2.00000 42 -19.3388 2.00000 43 -19.3204 2.00000 44 -19.3178 2.00000 45 -19.2974 2.00000 46 -19.2937 2.00000 47 -19.2515 2.00000 48 -19.2421 2.00000 49 -19.2249 2.00000 50 -19.1845 2.00000 51 -19.1183 2.00000 52 -19.0977 2.00000 53 -19.0915 2.00000 54 -19.0834 2.00000 55 -19.0379 2.00000 56 -19.0360 2.00000 57 -19.0356 2.00000 58 -19.0211 2.00000 59 -18.9856 2.00000 60 -18.9645 2.00000 61 -18.9297 2.00000 62 -18.9049 2.00000 63 -13.5509 2.00000 64 -13.5504 2.00000 65 -13.0122 2.00000 66 -13.0072 2.00000 67 -12.9277 2.00000 68 -12.9269 2.00000 69 -12.8782 2.00000 70 -12.8737 2.00000 71 -11.7565 2.00000 72 -11.7549 2.00000 73 -11.7547 2.00000 74 -11.7541 2.00000 75 -11.7325 2.00000 76 -11.7319 2.00000 77 -11.4282 2.00000 78 -11.4228 2.00000 79 -11.4000 2.00000 80 -11.3990 2.00000 81 -11.3933 2.00000 82 -11.3920 2.00000 83 -11.3805 2.00000 84 -11.3796 2.00000 85 -11.3551 2.00000 86 -11.3534 2.00000 87 -11.3280 2.00000 88 -11.3236 2.00000 89 -11.3004 2.00000 90 -11.2992 2.00000 91 -11.2986 2.00000 92 -11.2961 2.00000 93 -11.2868 2.00000 94 -11.2840 2.00000 95 -9.5788 2.00000 96 -9.3950 2.00000 97 -9.3705 2.00000 98 -9.2998 2.00000 99 -9.2024 2.00000 100 -9.1007 2.00000 101 -9.0850 2.00000 102 -8.9265 2.00000 103 -8.1288 2.00000 104 -8.1098 2.00000 105 -8.0376 2.00000 106 -7.8899 2.00000 107 -7.8790 2.00000 108 -7.8650 2.00000 109 -7.8181 2.00000 110 -7.7866 2.00000 111 -7.7636 2.00000 112 -7.6965 2.00000 113 -7.6806 2.00000 114 -7.6463 2.00000 115 -7.6155 2.00000 116 -7.5854 2.00000 117 -7.5809 2.00000 118 -7.5291 2.00000 119 -7.4729 2.00000 120 -7.4708 2.00000 121 -7.4520 2.00000 122 -7.3393 2.00000 123 -7.3318 2.00000 124 -7.2485 2.00000 125 -7.2277 2.00000 126 -7.1370 2.00000 127 -7.0534 2.00000 128 -7.0332 2.00000 129 -6.8906 2.00000 130 -6.8898 2.00000 131 -6.8409 2.00000 132 -6.8024 2.00000 133 -6.7317 2.00000 134 -6.7264 2.00000 135 -6.7007 2.00000 136 -6.6713 2.00000 137 -6.5589 2.00000 138 -6.5228 2.00000 139 -6.4912 2.00000 140 -6.4582 2.00000 141 -6.4423 2.00000 142 -6.3299 2.00000 143 -6.3271 2.00000 144 -6.2981 2.00000 145 -6.1126 2.00000 146 -6.1014 2.00000 147 -5.9171 2.00000 148 -5.8787 2.00000 149 -5.5351 2.00000 150 -5.4687 2.00000 151 -5.3378 2.00000 152 -5.3170 2.00000 153 -5.1564 2.00000 154 -5.0836 2.00000 155 -5.0431 2.00000 156 -5.0138 2.00000 157 -4.9919 2.00000 158 -4.8376 2.00000 159 -4.7591 2.00000 160 -4.7253 2.00000 161 -4.7119 2.00000 162 -4.6743 2.00000 163 -4.6367 2.00000 164 -4.5386 2.00000 165 -4.4913 2.00000 166 -4.4571 2.00000 167 -4.4242 2.00000 168 -4.3962 2.00000 169 -3.9494 2.00000 170 -3.9353 2.00000 171 -3.8865 2.00000 172 -3.7862 2.00000 173 -3.7537 2.00000 174 -3.7324 2.00000 175 -3.6496 2.00000 176 -3.6328 2.00000 177 -3.5570 2.00000 178 -3.4954 2.00000 179 -3.4889 2.00000 180 -3.4739 2.00000 181 -3.4682 2.00000 182 -3.4007 2.00000 183 -3.3708 2.00000 184 -3.3707 2.00000 185 -3.3453 2.00000 186 -3.3376 2.00000 187 -3.3018 2.00000 188 -3.2872 2.00000 189 -3.2869 2.00000 190 -3.2444 2.00000 191 -3.2300 2.00000 192 -3.2099 2.00000 193 -3.1807 2.00000 194 -3.1242 2.00000 195 -3.1032 2.00000 196 -3.0700 2.00000 197 -3.0428 2.00000 198 -3.0315 2.00000 199 -2.9705 2.00000 200 -2.9447 2.00000 201 -2.9000 2.00000 202 -2.8233 2.00000 203 -2.8111 2.00000 204 -2.7999 2.00000 205 -2.7836 2.00000 206 -2.7771 2.00000 207 -2.7115 2.00000 208 -2.6968 2.00000 209 -2.5672 2.00000 210 -2.5510 2.00000 211 -2.4712 2.00000 212 -2.4313 2.00000 213 -2.4153 2.00000 214 -2.4013 2.00000 215 -2.3673 2.00000 216 -2.3627 2.00000 217 -2.3217 2.00000 218 -2.2042 2.00000 219 -2.1973 2.00000 220 -2.1755 2.00000 221 -2.1203 2.00000 222 -2.1115 2.00000 223 -2.0575 2.00000 224 -1.9768 2.00000 225 -1.9568 2.00000 226 -1.9543 2.00000 227 -1.9523 2.00000 228 -1.9441 2.00000 229 -1.6979 2.00000 230 -1.6845 2.00000 231 -1.6839 2.00000 232 -1.6798 2.00000 233 -1.6667 2.00000 234 -1.6537 2.00000 235 -1.6019 2.00000 236 -1.5896 2.00000 237 -1.4926 2.00000 238 -1.4573 2.00000 239 -1.4470 2.00000 240 -1.3774 2.00000 241 -1.3578 2.00000 242 -1.3346 2.00000 243 -1.3286 2.00000 244 -1.3098 2.00000 245 -1.2941 2.00000 246 -1.2698 2.00000 247 -1.2358 2.00000 248 -1.2309 2.00000 249 -1.2149 2.00000 250 -1.1760 2.00000 251 -1.1680 2.00000 252 -1.1362 2.00000 253 -1.1336 2.00000 254 -1.1162 2.00000 255 -1.1061 2.00000 256 -1.0908 2.00000 257 -1.0784 2.00000 258 -1.0726 2.00000 259 -1.0710 2.00000 260 -1.0319 2.00000 261 -1.0308 2.00000 262 -1.0224 2.00000 263 -0.9987 2.00000 264 -0.9948 2.00000 265 -0.9886 2.00000 266 -0.9851 2.00000 267 -0.9407 2.00000 268 -0.9316 2.00000 269 -0.9307 2.00000 270 -0.8880 2.00000 271 -0.8764 2.00000 272 -0.8417 2.00000 273 -0.8334 2.00000 274 -0.8302 2.00000 275 -0.7591 2.00000 276 -0.7321 2.00000 277 -0.7232 2.00000 278 -0.7225 2.00000 279 -0.5355 2.00000 280 -0.5143 2.00000 281 4.9813 0.00000 282 5.2047 0.00000 283 5.9507 0.00000 284 5.9778 0.00000 285 6.0708 0.00000 286 6.1857 0.00000 287 6.3164 0.00000 288 6.5308 0.00000 289 6.5333 0.00000 290 6.5963 0.00000 291 6.7964 0.00000 292 6.8167 0.00000 293 6.8504 0.00000 294 6.9264 0.00000 295 7.0626 0.00000 296 7.0942 0.00000 297 7.1405 0.00000 298 7.1872 0.00000 299 7.1909 0.00000 300 7.3450 0.00000 301 7.3750 0.00000 302 7.4257 0.00000 303 7.4776 0.00000 304 7.5345 0.00000 305 7.5825 0.00000 306 7.5966 0.00000 307 7.6452 0.00000 308 7.6507 0.00000 309 7.7360 0.00000 310 7.8070 0.00000 311 7.8111 0.00000 312 7.8367 0.00000 313 7.8384 0.00000 314 7.8565 0.00000 315 7.8785 0.00000 316 7.9193 0.00000 317 7.9920 0.00000 318 8.0330 0.00000 319 8.0439 0.00000 320 8.0820 0.00000 321 8.1285 0.00000 322 8.1545 0.00000 323 8.1721 0.00000 324 8.1759 0.00000 325 8.2734 0.00000 326 8.2812 0.00000 327 8.2840 0.00000 328 8.3448 0.00000 329 8.3566 0.00000 330 8.3613 0.00000 331 8.3687 0.00000 332 8.4858 0.00000 333 8.5177 0.00000 334 8.5182 0.00000 335 8.5502 0.00000 336 8.5824 0.00000 337 8.5888 0.00000 338 8.6413 0.00000 339 8.6483 0.00000 340 8.6702 0.00000 341 8.6743 0.00000 342 8.7195 0.00000 343 8.7269 0.00000 344 8.7449 0.00000 345 8.8382 0.00000 346 8.8554 0.00000 347 8.8614 0.00000 348 8.8833 0.00000 349 8.9095 0.00000 350 8.9138 0.00000 351 8.9885 0.00000 352 9.0004 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2556 2.00000 2 -28.2556 2.00000 3 -27.8929 2.00000 4 -27.8929 2.00000 5 -27.8141 2.00000 6 -27.8141 2.00000 7 -27.8080 2.00000 8 -27.8079 2.00000 9 -23.5785 2.00000 10 -23.5713 2.00000 11 -23.5148 2.00000 12 -23.5105 2.00000 13 -23.2734 2.00000 14 -23.2670 2.00000 15 -23.2127 2.00000 16 -23.2091 2.00000 17 -20.1339 2.00000 18 -20.1005 2.00000 19 -20.0830 2.00000 20 -20.0338 2.00000 21 -19.9542 2.00000 22 -19.9428 2.00000 23 -19.9172 2.00000 24 -19.9169 2.00000 25 -19.8713 2.00000 26 -19.8659 2.00000 27 -19.8226 2.00000 28 -19.8221 2.00000 29 -19.7328 2.00000 30 -19.7326 2.00000 31 -19.7192 2.00000 32 -19.7097 2.00000 33 -19.6948 2.00000 34 -19.6784 2.00000 35 -19.6763 2.00000 36 -19.6563 2.00000 37 -19.4322 2.00000 38 -19.4098 2.00000 39 -19.3938 2.00000 40 -19.3876 2.00000 41 -19.3445 2.00000 42 -19.3351 2.00000 43 -19.3196 2.00000 44 -19.3189 2.00000 45 -19.2974 2.00000 46 -19.2931 2.00000 47 -19.2573 2.00000 48 -19.2375 2.00000 49 -19.2177 2.00000 50 -19.1897 2.00000 51 -19.1189 2.00000 52 -19.0974 2.00000 53 -19.0919 2.00000 54 -19.0828 2.00000 55 -19.0385 2.00000 56 -19.0367 2.00000 57 -19.0348 2.00000 58 -19.0204 2.00000 59 -18.9857 2.00000 60 -18.9643 2.00000 61 -18.9296 2.00000 62 -18.9051 2.00000 63 -13.5507 2.00000 64 -13.5505 2.00000 65 -13.0099 2.00000 66 -13.0095 2.00000 67 -12.9275 2.00000 68 -12.9271 2.00000 69 -12.8759 2.00000 70 -12.8757 2.00000 71 -11.7561 2.00000 72 -11.7556 2.00000 73 -11.7545 2.00000 74 -11.7542 2.00000 75 -11.7322 2.00000 76 -11.7321 2.00000 77 -11.4260 2.00000 78 -11.4259 2.00000 79 -11.4002 2.00000 80 -11.4000 2.00000 81 -11.3903 2.00000 82 -11.3900 2.00000 83 -11.3822 2.00000 84 -11.3816 2.00000 85 -11.3541 2.00000 86 -11.3540 2.00000 87 -11.3258 2.00000 88 -11.3257 2.00000 89 -11.2996 2.00000 90 -11.2993 2.00000 91 -11.2981 2.00000 92 -11.2979 2.00000 93 -11.2853 2.00000 94 -11.2852 2.00000 95 -9.5786 2.00000 96 -9.3946 2.00000 97 -9.3699 2.00000 98 -9.2926 2.00000 99 -9.2039 2.00000 100 -9.1096 2.00000 101 -9.0875 2.00000 102 -8.9214 2.00000 103 -8.1288 2.00000 104 -8.1080 2.00000 105 -8.0395 2.00000 106 -7.8961 2.00000 107 -7.8873 2.00000 108 -7.8431 2.00000 109 -7.8184 2.00000 110 -7.7843 2.00000 111 -7.7515 2.00000 112 -7.7413 2.00000 113 -7.7025 2.00000 114 -7.6086 2.00000 115 -7.5941 2.00000 116 -7.5795 2.00000 117 -7.5745 2.00000 118 -7.5536 2.00000 119 -7.4758 2.00000 120 -7.4597 2.00000 121 -7.4420 2.00000 122 -7.3443 2.00000 123 -7.3419 2.00000 124 -7.2471 2.00000 125 -7.2400 2.00000 126 -7.1283 2.00000 127 -7.0546 2.00000 128 -7.0305 2.00000 129 -6.9081 2.00000 130 -6.8757 2.00000 131 -6.8398 2.00000 132 -6.8123 2.00000 133 -6.7353 2.00000 134 -6.7067 2.00000 135 -6.7060 2.00000 136 -6.6954 2.00000 137 -6.5452 2.00000 138 -6.4963 2.00000 139 -6.4857 2.00000 140 -6.4804 2.00000 141 -6.4387 2.00000 142 -6.3273 2.00000 143 -6.3189 2.00000 144 -6.3159 2.00000 145 -6.1128 2.00000 146 -6.0996 2.00000 147 -5.9076 2.00000 148 -5.8892 2.00000 149 -5.5125 2.00000 150 -5.4783 2.00000 151 -5.3421 2.00000 152 -5.3355 2.00000 153 -5.1206 2.00000 154 -5.1176 2.00000 155 -5.0571 2.00000 156 -5.0152 2.00000 157 -4.9180 2.00000 158 -4.9015 2.00000 159 -4.7323 2.00000 160 -4.7169 2.00000 161 -4.7121 2.00000 162 -4.6882 2.00000 163 -4.5987 2.00000 164 -4.5900 2.00000 165 -4.4913 2.00000 166 -4.4620 2.00000 167 -4.4287 2.00000 168 -4.3917 2.00000 169 -3.9536 2.00000 170 -3.9430 2.00000 171 -3.8760 2.00000 172 -3.7684 2.00000 173 -3.7542 2.00000 174 -3.7410 2.00000 175 -3.6564 2.00000 176 -3.6219 2.00000 177 -3.5430 2.00000 178 -3.5008 2.00000 179 -3.4940 2.00000 180 -3.4870 2.00000 181 -3.4813 2.00000 182 -3.3880 2.00000 183 -3.3786 2.00000 184 -3.3698 2.00000 185 -3.3509 2.00000 186 -3.3199 2.00000 187 -3.3188 2.00000 188 -3.2868 2.00000 189 -3.2646 2.00000 190 -3.2424 2.00000 191 -3.2272 2.00000 192 -3.2030 2.00000 193 -3.1929 2.00000 194 -3.1011 2.00000 195 -3.0952 2.00000 196 -3.0856 2.00000 197 -3.0310 2.00000 198 -3.0210 2.00000 199 -2.9515 2.00000 200 -2.9491 2.00000 201 -2.8947 2.00000 202 -2.8886 2.00000 203 -2.8170 2.00000 204 -2.8017 2.00000 205 -2.7827 2.00000 206 -2.7578 2.00000 207 -2.7165 2.00000 208 -2.7054 2.00000 209 -2.5600 2.00000 210 -2.5313 2.00000 211 -2.4673 2.00000 212 -2.4341 2.00000 213 -2.4116 2.00000 214 -2.4062 2.00000 215 -2.3710 2.00000 216 -2.3499 2.00000 217 -2.3302 2.00000 218 -2.2278 2.00000 219 -2.2091 2.00000 220 -2.1509 2.00000 221 -2.1161 2.00000 222 -2.1121 2.00000 223 -2.0637 2.00000 224 -1.9730 2.00000 225 -1.9709 2.00000 226 -1.9654 2.00000 227 -1.9575 2.00000 228 -1.9359 2.00000 229 -1.7049 2.00000 230 -1.6815 2.00000 231 -1.6737 2.00000 232 -1.6731 2.00000 233 -1.6690 2.00000 234 -1.6479 2.00000 235 -1.6081 2.00000 236 -1.5747 2.00000 237 -1.5021 2.00000 238 -1.4555 2.00000 239 -1.4485 2.00000 240 -1.3780 2.00000 241 -1.3598 2.00000 242 -1.3390 2.00000 243 -1.3230 2.00000 244 -1.3089 2.00000 245 -1.2884 2.00000 246 -1.2702 2.00000 247 -1.2657 2.00000 248 -1.2210 2.00000 249 -1.2011 2.00000 250 -1.1793 2.00000 251 -1.1649 2.00000 252 -1.1553 2.00000 253 -1.1429 2.00000 254 -1.1309 2.00000 255 -1.1237 2.00000 256 -1.0832 2.00000 257 -1.0746 2.00000 258 -1.0479 2.00000 259 -1.0381 2.00000 260 -1.0335 2.00000 261 -1.0065 2.00000 262 -1.0041 2.00000 263 -0.9940 2.00000 264 -0.9937 2.00000 265 -0.9884 2.00000 266 -0.9722 2.00000 267 -0.9710 2.00000 268 -0.9533 2.00000 269 -0.9160 2.00000 270 -0.8976 2.00000 271 -0.8696 2.00000 272 -0.8686 2.00000 273 -0.8323 2.00000 274 -0.8295 2.00000 275 -0.7883 2.00000 276 -0.7410 2.00000 277 -0.7251 2.00000 278 -0.6752 2.00000 279 -0.5373 2.00000 280 -0.5282 2.00000 281 5.1542 0.00000 282 5.4571 0.00000 283 5.5207 0.00000 284 5.6033 0.00000 285 6.1260 0.00000 286 6.1893 0.00000 287 6.3611 0.00000 288 6.5007 0.00000 289 6.5186 0.00000 290 6.6512 0.00000 291 6.8342 0.00000 292 6.8566 0.00000 293 6.9581 0.00000 294 7.0933 0.00000 295 7.1076 0.00000 296 7.1324 0.00000 297 7.1704 0.00000 298 7.2546 0.00000 299 7.2757 0.00000 300 7.2929 0.00000 301 7.3905 0.00000 302 7.4166 0.00000 303 7.4290 0.00000 304 7.5632 0.00000 305 7.5758 0.00000 306 7.5976 0.00000 307 7.6505 0.00000 308 7.6695 0.00000 309 7.6883 0.00000 310 7.7227 0.00000 311 7.7886 0.00000 312 7.8258 0.00000 313 7.8271 0.00000 314 7.8653 0.00000 315 7.9034 0.00000 316 7.9377 0.00000 317 7.9582 0.00000 318 7.9736 0.00000 319 8.0351 0.00000 320 8.0555 0.00000 321 8.0970 0.00000 322 8.1590 0.00000 323 8.1943 0.00000 324 8.2025 0.00000 325 8.2308 0.00000 326 8.2459 0.00000 327 8.2851 0.00000 328 8.2927 0.00000 329 8.3443 0.00000 330 8.3732 0.00000 331 8.3971 0.00000 332 8.4052 0.00000 333 8.4184 0.00000 334 8.4976 0.00000 335 8.5264 0.00000 336 8.5658 0.00000 337 8.5878 0.00000 338 8.6024 0.00000 339 8.6157 0.00000 340 8.6853 0.00000 341 8.7092 0.00000 342 8.7483 0.00000 343 8.7885 0.00000 344 8.8265 0.00000 345 8.8428 0.00000 346 8.8701 0.00000 347 8.8999 0.00000 348 8.9130 0.00000 349 8.9228 0.00000 350 8.9570 0.00000 351 8.9972 0.00000 352 9.0214 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2556 2.00000 2 -28.2556 2.00000 3 -27.8930 2.00000 4 -27.8929 2.00000 5 -27.8141 2.00000 6 -27.8141 2.00000 7 -27.8080 2.00000 8 -27.8079 2.00000 9 -23.5777 2.00000 10 -23.5721 2.00000 11 -23.5156 2.00000 12 -23.5097 2.00000 13 -23.2738 2.00000 14 -23.2665 2.00000 15 -23.2122 2.00000 16 -23.2095 2.00000 17 -20.1341 2.00000 18 -20.1007 2.00000 19 -20.0826 2.00000 20 -20.0330 2.00000 21 -19.9525 2.00000 22 -19.9438 2.00000 23 -19.9216 2.00000 24 -19.9154 2.00000 25 -19.8684 2.00000 26 -19.8661 2.00000 27 -19.8239 2.00000 28 -19.8222 2.00000 29 -19.7341 2.00000 30 -19.7315 2.00000 31 -19.7210 2.00000 32 -19.7072 2.00000 33 -19.6941 2.00000 34 -19.6806 2.00000 35 -19.6767 2.00000 36 -19.6548 2.00000 37 -19.4301 2.00000 38 -19.4100 2.00000 39 -19.3956 2.00000 40 -19.3880 2.00000 41 -19.3488 2.00000 42 -19.3319 2.00000 43 -19.3207 2.00000 44 -19.3171 2.00000 45 -19.2975 2.00000 46 -19.2929 2.00000 47 -19.2626 2.00000 48 -19.2299 2.00000 49 -19.2148 2.00000 50 -19.1937 2.00000 51 -19.1192 2.00000 52 -19.0976 2.00000 53 -19.0923 2.00000 54 -19.0830 2.00000 55 -19.0390 2.00000 56 -19.0376 2.00000 57 -19.0337 2.00000 58 -19.0197 2.00000 59 -18.9858 2.00000 60 -18.9642 2.00000 61 -18.9295 2.00000 62 -18.9053 2.00000 63 -13.5511 2.00000 64 -13.5502 2.00000 65 -13.0118 2.00000 66 -13.0076 2.00000 67 -12.9281 2.00000 68 -12.9263 2.00000 69 -12.8782 2.00000 70 -12.8735 2.00000 71 -11.7571 2.00000 72 -11.7547 2.00000 73 -11.7544 2.00000 74 -11.7543 2.00000 75 -11.7323 2.00000 76 -11.7320 2.00000 77 -11.4281 2.00000 78 -11.4230 2.00000 79 -11.4004 2.00000 80 -11.3987 2.00000 81 -11.3939 2.00000 82 -11.3915 2.00000 83 -11.3806 2.00000 84 -11.3799 2.00000 85 -11.3548 2.00000 86 -11.3542 2.00000 87 -11.3283 2.00000 88 -11.3232 2.00000 89 -11.3006 2.00000 90 -11.2999 2.00000 91 -11.2982 2.00000 92 -11.2959 2.00000 93 -11.2868 2.00000 94 -11.2838 2.00000 95 -9.5780 2.00000 96 -9.3942 2.00000 97 -9.3691 2.00000 98 -9.2847 2.00000 99 -9.2076 2.00000 100 -9.1132 2.00000 101 -9.0946 2.00000 102 -8.9164 2.00000 103 -8.1301 2.00000 104 -8.1069 2.00000 105 -8.0402 2.00000 106 -7.9075 2.00000 107 -7.8727 2.00000 108 -7.8483 2.00000 109 -7.8170 2.00000 110 -7.7885 2.00000 111 -7.7775 2.00000 112 -7.7058 2.00000 113 -7.6835 2.00000 114 -7.6429 2.00000 115 -7.6086 2.00000 116 -7.5770 2.00000 117 -7.5670 2.00000 118 -7.5181 2.00000 119 -7.4752 2.00000 120 -7.4652 2.00000 121 -7.4404 2.00000 122 -7.3675 2.00000 123 -7.3377 2.00000 124 -7.2658 2.00000 125 -7.2247 2.00000 126 -7.1191 2.00000 127 -7.0544 2.00000 128 -7.0172 2.00000 129 -6.9096 2.00000 130 -6.8991 2.00000 131 -6.8330 2.00000 132 -6.7776 2.00000 133 -6.7716 2.00000 134 -6.7616 2.00000 135 -6.6913 2.00000 136 -6.6659 2.00000 137 -6.5243 2.00000 138 -6.4944 2.00000 139 -6.4873 2.00000 140 -6.4837 2.00000 141 -6.4380 2.00000 142 -6.3417 2.00000 143 -6.3263 2.00000 144 -6.2980 2.00000 145 -6.1259 2.00000 146 -6.0832 2.00000 147 -5.9013 2.00000 148 -5.9009 2.00000 149 -5.5306 2.00000 150 -5.4208 2.00000 151 -5.3774 2.00000 152 -5.3325 2.00000 153 -5.1401 2.00000 154 -5.1054 2.00000 155 -5.0589 2.00000 156 -5.0082 2.00000 157 -4.9787 2.00000 158 -4.8339 2.00000 159 -4.7305 2.00000 160 -4.7110 2.00000 161 -4.7110 2.00000 162 -4.6961 2.00000 163 -4.6384 2.00000 164 -4.5721 2.00000 165 -4.4846 2.00000 166 -4.4695 2.00000 167 -4.4243 2.00000 168 -4.3972 2.00000 169 -3.9542 2.00000 170 -3.9358 2.00000 171 -3.8909 2.00000 172 -3.7746 2.00000 173 -3.7620 2.00000 174 -3.7144 2.00000 175 -3.6422 2.00000 176 -3.6095 2.00000 177 -3.5312 2.00000 178 -3.5251 2.00000 179 -3.5071 2.00000 180 -3.4871 2.00000 181 -3.4622 2.00000 182 -3.4240 2.00000 183 -3.3858 2.00000 184 -3.3557 2.00000 185 -3.3181 2.00000 186 -3.3141 2.00000 187 -3.3116 2.00000 188 -3.2777 2.00000 189 -3.2690 2.00000 190 -3.2440 2.00000 191 -3.2401 2.00000 192 -3.1992 2.00000 193 -3.1939 2.00000 194 -3.1245 2.00000 195 -3.1108 2.00000 196 -3.0965 2.00000 197 -3.0275 2.00000 198 -2.9976 2.00000 199 -2.9641 2.00000 200 -2.9352 2.00000 201 -2.8844 2.00000 202 -2.8804 2.00000 203 -2.8309 2.00000 204 -2.8061 2.00000 205 -2.7821 2.00000 206 -2.7376 2.00000 207 -2.7128 2.00000 208 -2.6994 2.00000 209 -2.5959 2.00000 210 -2.5139 2.00000 211 -2.4543 2.00000 212 -2.4527 2.00000 213 -2.4107 2.00000 214 -2.3882 2.00000 215 -2.3798 2.00000 216 -2.3509 2.00000 217 -2.3315 2.00000 218 -2.2189 2.00000 219 -2.1984 2.00000 220 -2.1639 2.00000 221 -2.1252 2.00000 222 -2.1211 2.00000 223 -2.0659 2.00000 224 -1.9969 2.00000 225 -1.9635 2.00000 226 -1.9542 2.00000 227 -1.9522 2.00000 228 -1.9512 2.00000 229 -1.7016 2.00000 230 -1.6881 2.00000 231 -1.6699 2.00000 232 -1.6677 2.00000 233 -1.6583 2.00000 234 -1.6507 2.00000 235 -1.5999 2.00000 236 -1.5730 2.00000 237 -1.4905 2.00000 238 -1.4614 2.00000 239 -1.4452 2.00000 240 -1.4095 2.00000 241 -1.3541 2.00000 242 -1.3447 2.00000 243 -1.3322 2.00000 244 -1.3289 2.00000 245 -1.3089 2.00000 246 -1.2846 2.00000 247 -1.2300 2.00000 248 -1.2280 2.00000 249 -1.1812 2.00000 250 -1.1738 2.00000 251 -1.1698 2.00000 252 -1.1526 2.00000 253 -1.1262 2.00000 254 -1.0947 2.00000 255 -1.0921 2.00000 256 -1.0811 2.00000 257 -1.0757 2.00000 258 -1.0733 2.00000 259 -1.0650 2.00000 260 -1.0479 2.00000 261 -1.0200 2.00000 262 -1.0087 2.00000 263 -0.9984 2.00000 264 -0.9926 2.00000 265 -0.9863 2.00000 266 -0.9664 2.00000 267 -0.9495 2.00000 268 -0.9295 2.00000 269 -0.9176 2.00000 270 -0.8972 2.00000 271 -0.8877 2.00000 272 -0.8673 2.00000 273 -0.8324 2.00000 274 -0.8272 2.00000 275 -0.8017 2.00000 276 -0.7501 2.00000 277 -0.7191 2.00000 278 -0.6824 2.00000 279 -0.5279 2.00000 280 -0.5269 2.00000 281 5.2427 0.00000 282 5.4708 0.00000 283 5.6804 0.00000 284 5.7149 0.00000 285 5.7925 0.00000 286 5.9369 0.00000 287 6.1057 0.00000 288 6.4364 0.00000 289 6.7410 0.00000 290 6.7631 0.00000 291 6.9052 0.00000 292 7.0083 0.00000 293 7.0161 0.00000 294 7.0768 0.00000 295 7.1058 0.00000 296 7.1594 0.00000 297 7.1875 0.00000 298 7.2163 0.00000 299 7.2593 0.00000 300 7.3520 0.00000 301 7.3995 0.00000 302 7.4841 0.00000 303 7.5305 0.00000 304 7.5336 0.00000 305 7.5538 0.00000 306 7.6272 0.00000 307 7.6623 0.00000 308 7.6744 0.00000 309 7.6811 0.00000 310 7.7733 0.00000 311 7.7833 0.00000 312 7.8027 0.00000 313 7.8065 0.00000 314 7.8717 0.00000 315 7.8960 0.00000 316 7.9204 0.00000 317 7.9570 0.00000 318 7.9799 0.00000 319 8.0137 0.00000 320 8.0363 0.00000 321 8.0614 0.00000 322 8.0942 0.00000 323 8.1264 0.00000 324 8.1793 0.00000 325 8.1884 0.00000 326 8.2177 0.00000 327 8.2297 0.00000 328 8.2982 0.00000 329 8.3556 0.00000 330 8.3887 0.00000 331 8.3919 0.00000 332 8.4345 0.00000 333 8.4792 0.00000 334 8.5188 0.00000 335 8.5249 0.00000 336 8.5630 0.00000 337 8.6062 0.00000 338 8.6103 0.00000 339 8.6179 0.00000 340 8.6288 0.00000 341 8.6884 0.00000 342 8.7029 0.00000 343 8.7204 0.00000 344 8.8110 0.00000 345 8.8126 0.00000 346 8.9050 0.00000 347 8.9266 0.00000 348 8.9517 0.00000 349 8.9850 0.00000 350 8.9939 0.00000 351 9.0143 0.00000 352 9.0242 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.089 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.089 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.798 -0.000 -0.000 -16.550 -0.000 -0.000 -0.001 -0.001 -0.000 -16.800 0.000 -0.000 -16.552 0.000 -0.001 -0.001 -0.000 0.000 -16.798 -0.000 0.000 -16.550 -0.000 -0.000 -16.550 -0.000 -0.000 -16.298 -0.000 -0.000 -0.001 -0.001 -0.000 -16.552 0.000 -0.000 -16.300 0.000 -0.001 -0.001 -0.000 0.000 -16.550 -0.000 0.000 -16.298 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.013 -0.020 0.000 0.013 0.020 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.070 0.004 0.000 -0.061 0.006 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.177 0.000 0.000 -1.178 0.000 0.000 0.030 0.006 0.000 0.000 0.000 -0.013 0.070 0.000 3.046 -0.049 0.000 -1.074 0.048 0.000 0.000 0.029 -0.014 -0.005 -0.020 0.004 0.000 -0.049 3.236 0.000 0.048 -1.241 0.000 0.000 -0.016 -0.010 -0.011 0.000 0.000 -1.178 0.000 0.000 1.192 0.000 -0.000 -0.024 -0.005 0.000 0.000 0.000 0.013 -0.061 0.000 -1.074 0.048 0.000 1.113 -0.047 0.000 0.000 -0.023 0.014 0.004 0.020 0.006 0.000 0.048 -1.241 -0.000 -0.047 1.258 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.029 -0.016 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.014 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908226 Edisp (eV): -12.29989 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.97445 1126.97445 1126.97445 Ewald -5130.79509 -8221.37100 -7131.26102 0.00000 -0.00013 385.00753 Hartree 6067.89937 3982.12145 4421.84212 -0.00000 -0.00000 269.10318 E(xc) -2508.46487 -2513.26574 -2509.52631 0.00003 0.00000 1.11440 Local -9189.96157 -4236.72401 -5547.31179 0.00026 0.00003 -637.08203 n-local -683.38990 -692.99990 -683.06613 0.00276 -0.00309 -2.29199 augment 156.70857 170.66991 155.60293 -0.00030 0.00010 -0.41222 Kinetic 10175.08246 10399.44364 10180.57886 0.06528 -0.00077 -15.92000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99201 -15.00212 -13.64027 0.00000 -0.00000 0.44840 ------------------------------------------------------------------------------------- Total 0.06140 -0.15333 0.19283 0.00000 0.00000 -0.03273 in kB 0.06421 -0.16033 0.20164 0.00000 0.00000 -0.03422 external pressure = 0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.18 direct lattice vectors reciprocal lattice vectors 19.914257228 0.000000000 -0.223358672 0.050269818 -0.062240172 0.004862519 9.957128614 8.033396853 -0.111679336 0.000000000 0.124480344 0.000000000 -0.927412963 0.000000000 9.587804489 0.001171092 0.000000000 0.104412443 length of vectors 19.915509786 12.794231024 9.632553645 0.080153214 0.124480344 0.104419010 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 -.111E-06 0.547E+02 0.125E+03 -.103E-04 -.551E+02 0.447E+00 0.000E+00 0.371E+00 -.841E-03 0.101E-06 -.116E-02 0.126E+03 0.111E-06 -.547E+02 -.125E+03 0.103E-04 0.551E+02 -.447E+00 0.000E+00 -.371E+00 0.841E-03 -.101E-06 0.116E-02 -.140E+03 -.241E-05 0.604E+02 0.140E+03 0.195E-04 -.608E+02 0.596E+00 0.000E+00 0.271E+00 0.385E-02 -.876E-07 0.173E-02 0.140E+03 0.241E-05 -.604E+02 -.140E+03 -.195E-04 0.608E+02 -.596E+00 0.000E+00 -.271E+00 -.385E-02 0.876E-07 -.173E-02 -.355E+02 -.747E+02 -.641E+02 0.349E+02 0.741E+02 0.645E+02 0.547E+00 0.539E+00 -.390E+00 0.366E-03 0.142E-02 0.119E-02 0.355E+02 -.747E+02 0.641E+02 -.349E+02 0.741E+02 -.645E+02 -.547E+00 0.539E+00 0.390E+00 -.366E-03 0.142E-02 -.119E-02 0.355E+02 0.747E+02 0.641E+02 -.349E+02 -.741E+02 -.645E+02 -.547E+00 -.539E+00 0.390E+00 -.366E-03 -.142E-02 -.119E-02 -.355E+02 0.747E+02 -.641E+02 0.349E+02 -.741E+02 0.645E+02 0.547E+00 -.539E+00 -.390E+00 0.366E-03 -.142E-02 0.119E-02 -.800E-12 -.219E-13 -.219E-11 0.606E-12 -.120E-13 0.483E-12 0.000E+00 0.000E+00 0.000E+00 0.622E-12 0.425E-12 -.860E-12 0.271E-13 0.283E-13 0.322E-13 0.378E-13 -.328E-12 0.926E-14 -.165E-24 0.000E+00 0.000E+00 -.589E-12 -.712E-12 0.137E-11 -.290E-13 -.134E-13 -.816E-14 -.899E-13 0.251E-12 -.830E-13 -.982E-24 0.000E+00 -.414E-24 0.376E-12 -.445E-12 0.169E-11 0.101E-11 0.317E-11 0.228E-11 -.498E-12 -.222E-12 -.195E-12 0.724E-24 0.000E+00 0.414E-24 -.691E-13 -.730E-12 -.722E-12 -.131E+01 0.500E+00 0.137E+01 0.129E+01 -.333E+00 -.173E+01 0.327E-01 -.142E+00 0.361E+00 0.195E-03 0.378E-04 0.235E-03 0.131E+01 0.500E+00 -.137E+01 -.129E+01 -.333E+00 0.173E+01 -.327E-01 -.142E+00 -.361E+00 -.195E-03 0.378E-04 -.235E-03 0.131E+01 -.500E+00 -.137E+01 -.129E+01 0.333E+00 0.173E+01 -.327E-01 0.142E+00 -.361E+00 -.195E-03 -.378E-04 -.235E-03 -.131E+01 -.500E+00 0.137E+01 0.129E+01 0.333E+00 -.173E+01 0.327E-01 0.142E+00 0.361E+00 0.195E-03 -.378E-04 0.235E-03 -.536E+02 0.466E+01 -.532E+01 0.527E+02 -.663E+01 0.590E+01 0.895E+00 0.195E+01 -.606E+00 0.741E-03 0.142E-02 0.903E-03 0.536E+02 0.466E+01 0.532E+01 -.527E+02 -.663E+01 -.590E+01 -.895E+00 0.195E+01 0.606E+00 -.741E-03 0.142E-02 -.903E-03 0.536E+02 -.466E+01 0.532E+01 -.527E+02 0.663E+01 -.590E+01 -.895E+00 -.195E+01 0.606E+00 -.741E-03 -.142E-02 -.903E-03 -.536E+02 -.466E+01 -.532E+01 0.527E+02 0.663E+01 0.590E+01 0.895E+00 -.195E+01 -.606E+00 0.741E-03 -.142E-02 0.903E-03 0.519E+02 -.435E+01 0.122E+02 -.544E+02 0.588E+01 -.122E+02 0.254E+01 -.152E+01 -.459E-01 -.491E-02 0.139E-02 -.254E-02 -.519E+02 -.435E+01 -.122E+02 0.544E+02 0.588E+01 0.122E+02 -.254E+01 -.152E+01 0.459E-01 0.491E-02 0.139E-02 0.254E-02 -.519E+02 0.435E+01 -.122E+02 0.544E+02 -.588E+01 0.122E+02 -.254E+01 0.152E+01 0.459E-01 0.491E-02 -.139E-02 0.254E-02 0.519E+02 0.435E+01 0.122E+02 -.544E+02 -.588E+01 -.122E+02 0.254E+01 0.152E+01 -.459E-01 -.491E-02 -.139E-02 -.254E-02 0.123E+02 -.198E-06 -.559E+02 -.127E+02 0.105E-04 0.561E+02 0.382E+00 0.000E+00 -.235E+00 -.331E-03 -.712E-07 0.392E-02 -.123E+02 0.198E-06 0.559E+02 0.127E+02 -.105E-04 -.561E+02 -.382E+00 0.000E+00 0.235E+00 0.331E-03 0.712E-07 -.392E-02 0.372E+02 -.132E-06 0.754E+02 -.378E+02 0.774E-05 -.758E+02 0.597E+00 0.542E-19 0.440E+00 -.408E-04 -.612E-07 0.440E-02 -.372E+02 0.132E-06 -.754E+02 0.378E+02 -.774E-05 0.758E+02 -.597E+00 -.542E-19 -.440E+00 0.408E-04 0.612E-07 -.440E-02 0.215E+02 -.824E+02 0.310E+02 -.217E+02 0.826E+02 -.314E+02 0.227E+00 -.159E+00 0.400E+00 0.409E-03 0.180E-02 -.134E-02 -.215E+02 -.824E+02 -.310E+02 0.217E+02 0.826E+02 0.314E+02 -.227E+00 -.159E+00 -.400E+00 -.409E-03 0.180E-02 0.134E-02 -.215E+02 0.824E+02 -.310E+02 0.217E+02 -.826E+02 0.314E+02 -.227E+00 0.159E+00 -.400E+00 -.409E-03 -.180E-02 0.134E-02 0.215E+02 0.824E+02 0.310E+02 -.217E+02 -.826E+02 -.314E+02 0.227E+00 0.159E+00 0.400E+00 0.409E-03 -.180E-02 -.134E-02 0.241E+02 -.228E+03 0.996E+02 -.340E+02 0.264E+03 -.120E+03 0.100E+02 -.353E+02 0.201E+02 0.221E-02 0.124E-02 -.885E-03 -.241E+02 -.228E+03 -.996E+02 0.340E+02 0.264E+03 0.120E+03 -.100E+02 -.353E+02 -.201E+02 -.221E-02 0.124E-02 0.885E-03 -.241E+02 0.228E+03 -.996E+02 0.340E+02 -.264E+03 0.120E+03 -.100E+02 0.353E+02 -.201E+02 -.221E-02 -.124E-02 0.885E-03 0.241E+02 0.228E+03 0.996E+02 -.340E+02 -.264E+03 -.120E+03 0.100E+02 0.353E+02 0.201E+02 0.221E-02 -.124E-02 -.885E-03 0.108E+02 0.236E+03 0.113E+03 -.196E+02 -.272E+03 -.135E+03 0.879E+01 0.359E+02 0.223E+02 0.860E-03 -.181E-03 0.783E-03 -.108E+02 0.236E+03 -.113E+03 0.196E+02 -.272E+03 0.135E+03 -.879E+01 0.359E+02 -.223E+02 -.860E-03 -.181E-03 -.783E-03 -.108E+02 -.236E+03 -.113E+03 0.196E+02 0.272E+03 0.135E+03 -.879E+01 -.359E+02 -.223E+02 -.860E-03 0.181E-03 -.783E-03 0.108E+02 -.236E+03 0.113E+03 -.196E+02 0.272E+03 -.135E+03 0.879E+01 -.359E+02 0.223E+02 0.860E-03 0.181E-03 0.783E-03 0.358E+02 0.145E+02 -.235E+03 -.500E+02 -.165E+02 0.276E+03 0.142E+02 0.203E+01 -.411E+02 0.263E-02 0.118E-02 -.471E-03 -.358E+02 0.145E+02 0.235E+03 0.500E+02 -.165E+02 -.276E+03 -.142E+02 0.203E+01 0.411E+02 -.263E-02 0.118E-02 0.471E-03 -.358E+02 -.145E+02 0.235E+03 0.500E+02 0.165E+02 -.276E+03 -.142E+02 -.203E+01 0.411E+02 -.263E-02 -.118E-02 0.471E-03 0.358E+02 -.145E+02 -.235E+03 -.500E+02 0.165E+02 0.276E+03 0.142E+02 -.203E+01 -.411E+02 0.263E-02 -.118E-02 -.471E-03 -.120E+02 -.204E+03 0.985E+02 0.366E+01 0.238E+03 -.115E+03 0.844E+01 -.340E+02 0.162E+02 0.171E-02 -.471E-03 0.106E-02 0.120E+02 -.204E+03 -.985E+02 -.366E+01 0.238E+03 0.115E+03 -.844E+01 -.340E+02 -.162E+02 -.171E-02 -.472E-03 -.106E-02 0.120E+02 0.204E+03 -.985E+02 -.366E+01 -.238E+03 0.115E+03 -.844E+01 0.340E+02 -.162E+02 -.171E-02 0.471E-03 -.106E-02 -.120E+02 0.204E+03 0.985E+02 0.366E+01 -.238E+03 -.115E+03 0.844E+01 0.340E+02 0.162E+02 0.171E-02 0.472E-03 0.106E-02 0.689E+01 0.195E+03 0.103E+03 -.172E+02 -.227E+03 -.119E+03 0.104E+02 0.322E+02 0.161E+02 0.297E-02 0.175E-02 0.576E-03 -.689E+01 0.195E+03 -.103E+03 0.172E+02 -.227E+03 0.119E+03 -.104E+02 0.322E+02 -.161E+02 -.297E-02 0.175E-02 -.576E-03 -.689E+01 -.195E+03 -.103E+03 0.172E+02 0.227E+03 0.119E+03 -.104E+02 -.322E+02 -.161E+02 -.297E-02 -.175E-02 -.576E-03 0.689E+01 -.195E+03 0.103E+03 -.172E+02 0.227E+03 -.119E+03 0.104E+02 -.322E+02 0.161E+02 0.297E-02 -.175E-02 0.576E-03 0.251E+02 -.135E+02 -.225E+03 -.377E+02 0.151E+02 0.263E+03 0.126E+02 -.166E+01 -.388E+02 0.274E-03 0.705E-03 0.563E-02 -.251E+02 -.135E+02 0.225E+03 0.377E+02 0.151E+02 -.263E+03 -.126E+02 -.166E+01 0.388E+02 -.274E-03 0.705E-03 -.563E-02 -.251E+02 0.135E+02 0.225E+03 0.377E+02 -.151E+02 -.263E+03 -.126E+02 0.166E+01 0.388E+02 -.274E-03 -.705E-03 -.563E-02 0.251E+02 0.135E+02 -.225E+03 -.377E+02 -.151E+02 0.263E+03 0.126E+02 0.166E+01 -.388E+02 0.274E-03 -.705E-03 0.563E-02 -.247E+03 -.469E+02 -.122E+02 0.288E+03 0.532E+02 0.162E+02 -.404E+02 -.628E+01 -.401E+01 -.252E-02 0.104E-02 0.883E-03 0.247E+03 -.469E+02 0.122E+02 -.288E+03 0.532E+02 -.162E+02 0.404E+02 -.628E+01 0.401E+01 0.252E-02 0.104E-02 -.883E-03 0.247E+03 0.469E+02 0.122E+02 -.288E+03 -.532E+02 -.162E+02 0.404E+02 0.628E+01 0.401E+01 0.252E-02 -.104E-02 -.883E-03 -.247E+03 0.469E+02 -.122E+02 0.288E+03 -.532E+02 0.162E+02 -.404E+02 0.628E+01 -.401E+01 -.252E-02 -.104E-02 0.883E-03 -.279E+03 0.169E+02 -.243E+01 0.326E+03 -.185E+02 0.350E+01 -.469E+02 0.163E+01 -.111E+01 0.421E-02 0.546E-03 -.254E-03 0.279E+03 0.169E+02 0.243E+01 -.326E+03 -.185E+02 -.350E+01 0.469E+02 0.163E+01 0.111E+01 -.421E-02 0.546E-03 0.254E-03 0.279E+03 -.169E+02 0.243E+01 -.326E+03 0.185E+02 -.350E+01 0.469E+02 -.163E+01 0.111E+01 -.421E-02 -.546E-03 0.254E-03 -.279E+03 -.169E+02 -.243E+01 0.326E+03 0.185E+02 0.350E+01 -.469E+02 -.163E+01 -.111E+01 0.421E-02 -.546E-03 -.254E-03 -.131E+02 0.673E-05 -.124E+03 -.620E+00 0.207E-05 0.917E+02 0.137E+02 0.271E-19 0.325E+02 -.371E-02 0.882E-07 0.408E-02 0.131E+02 -.673E-05 0.124E+03 0.620E+00 -.207E-05 -.917E+02 -.137E+02 -.271E-19 -.325E+02 0.371E-02 -.882E-07 -.408E-02 0.695E+00 0.351E-05 -.110E+03 -.491E+01 -.391E-06 0.776E+02 0.423E+01 0.000E+00 0.329E+02 0.306E-02 -.114E-07 0.111E-02 -.695E+00 -.351E-05 0.110E+03 0.491E+01 0.391E-06 -.776E+02 -.423E+01 0.000E+00 -.329E+02 -.306E-02 0.114E-07 -.111E-02 0.267E+02 0.534E+02 -.811E+00 -.316E+02 -.215E+02 -.941E+01 0.490E+01 -.320E+02 0.103E+02 0.373E-03 0.539E-03 0.163E-02 -.267E+02 0.534E+02 0.811E+00 0.316E+02 -.215E+02 0.941E+01 -.490E+01 -.320E+02 -.103E+02 -.373E-03 0.539E-03 -.163E-02 -.267E+02 -.534E+02 0.811E+00 0.316E+02 0.215E+02 0.941E+01 -.490E+01 0.320E+02 -.103E+02 -.373E-03 -.539E-03 -.163E-02 0.267E+02 -.534E+02 -.811E+00 -.316E+02 0.215E+02 -.941E+01 0.490E+01 0.320E+02 0.103E+02 0.373E-03 -.539E-03 0.163E-02 0.189E+02 -.107E+03 0.157E+03 -.536E+02 0.997E+02 -.176E+03 0.347E+02 0.688E+01 0.188E+02 0.120E-02 0.659E-03 0.202E-04 -.189E+02 -.107E+03 -.157E+03 0.536E+02 0.997E+02 0.176E+03 -.347E+02 0.688E+01 -.188E+02 -.120E-02 0.659E-03 -.202E-04 -.189E+02 0.107E+03 -.157E+03 0.536E+02 -.997E+02 0.176E+03 -.347E+02 -.688E+01 -.188E+02 -.120E-02 -.659E-03 -.202E-04 0.189E+02 0.107E+03 0.157E+03 -.536E+02 -.997E+02 -.176E+03 0.347E+02 -.688E+01 0.188E+02 0.120E-02 -.659E-03 0.202E-04 0.234E+02 0.104E+03 0.119E+03 -.604E+02 -.918E+02 -.122E+03 0.371E+02 -.119E+02 0.312E+01 0.194E-02 0.115E-03 -.324E-02 -.234E+02 0.104E+03 -.119E+03 0.604E+02 -.918E+02 0.122E+03 -.371E+02 -.119E+02 -.312E+01 -.194E-02 0.115E-03 0.324E-02 -.234E+02 -.104E+03 -.119E+03 0.604E+02 0.918E+02 0.122E+03 -.371E+02 0.119E+02 -.312E+01 -.194E-02 -.115E-03 0.324E-02 0.234E+02 -.104E+03 0.119E+03 -.604E+02 0.918E+02 -.122E+03 0.371E+02 0.119E+02 0.312E+01 0.194E-02 -.115E-03 -.324E-02 -.159E+02 0.353E+02 -.287E+02 0.373E+02 -.133E+02 0.419E+02 -.214E+02 -.220E+02 -.132E+02 0.135E-02 -.148E-02 -.348E-03 0.159E+02 0.353E+02 0.287E+02 -.373E+02 -.133E+02 -.419E+02 0.214E+02 -.220E+02 0.132E+02 -.135E-02 -.148E-02 0.348E-03 0.159E+02 -.353E+02 0.287E+02 -.373E+02 0.133E+02 -.419E+02 0.214E+02 0.220E+02 0.132E+02 -.135E-02 0.148E-02 0.348E-03 -.159E+02 -.353E+02 -.287E+02 0.373E+02 0.133E+02 0.419E+02 -.214E+02 0.220E+02 -.132E+02 0.135E-02 0.148E-02 -.348E-03 0.340E+02 -.418E-05 -.528E+02 -.622E+02 -.125E-05 0.299E+02 0.282E+02 0.000E+00 0.228E+02 0.604E-03 0.271E-07 -.221E-02 -.340E+02 0.418E-05 0.528E+02 0.622E+02 0.125E-05 -.299E+02 -.282E+02 0.000E+00 -.228E+02 -.604E-03 -.271E-07 0.221E-02 -.735E+02 0.682E-06 -.377E+02 0.814E+02 0.447E-07 0.392E+02 -.789E+01 -.106E-21 -.148E+01 0.303E-03 -.218E-07 0.397E-03 0.735E+02 -.682E-06 0.377E+02 -.814E+02 -.447E-07 -.392E+02 0.789E+01 0.106E-21 0.148E+01 -.303E-03 0.218E-07 -.397E-03 0.316E+02 0.765E-06 -.941E+02 -.357E+02 0.458E-06 0.102E+03 0.408E+01 0.000E+00 -.744E+01 0.344E-03 -.471E-08 -.188E-03 -.316E+02 -.765E-06 0.941E+02 0.357E+02 -.458E-06 -.102E+03 -.408E+01 0.000E+00 0.744E+01 -.344E-03 0.471E-08 0.188E-03 -.533E+02 0.145E-06 -.391E+02 0.601E+02 0.370E-07 0.419E+02 -.677E+01 0.000E+00 -.280E+01 0.136E-02 0.721E-08 0.626E-03 0.533E+02 -.145E-06 0.391E+02 -.601E+02 -.370E-07 -.419E+02 0.677E+01 0.000E+00 0.280E+01 -.136E-02 -.721E-08 -.626E-03 0.482E+02 -.534E-07 -.900E+02 -.534E+02 0.150E-06 0.967E+02 0.519E+01 0.000E+00 -.666E+01 -.486E-04 0.154E-08 0.509E-03 -.482E+02 0.534E-07 0.900E+02 0.534E+02 -.150E-06 -.967E+02 -.519E+01 0.000E+00 0.666E+01 0.486E-04 -.154E-08 -.509E-03 -.359E+02 0.273E+02 -.490E+02 0.403E+02 -.292E+02 0.542E+02 -.437E+01 0.190E+01 -.518E+01 0.680E-04 -.196E-04 0.304E-03 0.359E+02 0.273E+02 0.490E+02 -.403E+02 -.292E+02 -.542E+02 0.437E+01 0.190E+01 0.518E+01 -.680E-04 -.195E-04 -.304E-03 0.359E+02 -.273E+02 0.490E+02 -.403E+02 0.292E+02 -.542E+02 0.437E+01 -.190E+01 0.518E+01 -.680E-04 0.196E-04 -.304E-03 -.359E+02 -.273E+02 -.490E+02 0.403E+02 0.292E+02 0.542E+02 -.437E+01 -.190E+01 -.518E+01 0.680E-04 0.195E-04 0.304E-03 0.416E+02 0.655E+02 0.190E+02 -.458E+02 -.717E+02 -.208E+02 0.417E+01 0.614E+01 0.181E+01 -.812E-04 -.835E-04 0.269E-04 -.416E+02 0.655E+02 -.190E+02 0.458E+02 -.717E+02 0.208E+02 -.417E+01 0.614E+01 -.181E+01 0.812E-04 -.835E-04 -.269E-04 -.416E+02 -.655E+02 -.190E+02 0.458E+02 0.717E+02 0.208E+02 -.417E+01 -.614E+01 -.181E+01 0.812E-04 0.835E-04 -.269E-04 0.416E+02 -.655E+02 0.190E+02 -.458E+02 0.717E+02 -.208E+02 0.417E+01 -.614E+01 0.181E+01 -.812E-04 0.835E-04 0.269E-04 -.630E+02 -.190E+02 0.461E+02 0.700E+02 0.188E+02 -.496E+02 -.700E+01 0.277E+00 0.349E+01 0.497E-03 0.122E-03 -.854E-04 0.630E+02 -.190E+02 -.461E+02 -.700E+02 0.188E+02 0.496E+02 0.700E+01 0.277E+00 -.349E+01 -.497E-03 0.122E-03 0.853E-04 0.630E+02 0.190E+02 -.461E+02 -.700E+02 -.188E+02 0.496E+02 0.700E+01 -.277E+00 -.349E+01 -.497E-03 -.122E-03 0.854E-04 -.630E+02 0.190E+02 0.461E+02 0.700E+02 -.188E+02 -.496E+02 -.700E+01 -.277E+00 0.349E+01 0.497E-03 -.122E-03 -.853E-04 -.179E+02 -.455E+02 -.243E+02 0.191E+02 0.491E+02 0.312E+02 -.116E+01 -.354E+01 -.693E+01 0.236E-03 0.123E-03 0.166E-03 0.179E+02 -.455E+02 0.243E+02 -.191E+02 0.491E+02 -.312E+02 0.116E+01 -.354E+01 0.693E+01 -.236E-03 0.123E-03 -.166E-03 0.179E+02 0.455E+02 0.243E+02 -.191E+02 -.491E+02 -.312E+02 0.116E+01 0.354E+01 0.693E+01 -.236E-03 -.123E-03 -.166E-03 -.179E+02 0.455E+02 -.243E+02 0.191E+02 -.491E+02 0.312E+02 -.116E+01 0.354E+01 -.693E+01 0.236E-03 -.123E-03 0.166E-03 -.525E+02 0.265E+02 0.662E+02 0.581E+02 -.269E+02 -.724E+02 -.558E+01 0.329E+00 0.626E+01 0.217E-03 -.129E-03 -.119E-03 0.525E+02 0.265E+02 -.662E+02 -.581E+02 -.269E+02 0.724E+02 0.558E+01 0.329E+00 -.626E+01 -.217E-03 -.129E-03 0.119E-03 0.525E+02 -.265E+02 -.662E+02 -.581E+02 0.269E+02 0.724E+02 0.558E+01 -.329E+00 -.626E+01 -.217E-03 0.129E-03 0.119E-03 -.525E+02 -.265E+02 0.662E+02 0.581E+02 0.269E+02 -.724E+02 -.558E+01 -.329E+00 0.626E+01 0.217E-03 0.129E-03 -.119E-03 -.319E+02 0.499E+02 -.230E+02 0.348E+02 -.539E+02 0.293E+02 -.280E+01 0.398E+01 -.633E+01 0.260E-03 -.159E-03 -.197E-03 0.319E+02 0.499E+02 0.230E+02 -.348E+02 -.539E+02 -.293E+02 0.280E+01 0.398E+01 0.633E+01 -.260E-03 -.159E-03 0.197E-03 0.319E+02 -.499E+02 0.230E+02 -.348E+02 0.539E+02 -.293E+02 0.280E+01 -.398E+01 0.633E+01 -.260E-03 0.159E-03 0.197E-03 -.319E+02 -.499E+02 -.230E+02 0.348E+02 0.539E+02 0.293E+02 -.280E+01 -.398E+01 -.633E+01 0.260E-03 0.159E-03 -.197E-03 -.291E+01 0.802E+02 -.269E+01 0.365E+01 -.879E+02 0.206E+01 -.772E+00 0.767E+01 0.624E+00 0.157E-03 0.544E-04 -.904E-04 0.291E+01 0.802E+02 0.269E+01 -.365E+01 -.879E+02 -.206E+01 0.772E+00 0.767E+01 -.624E+00 -.157E-03 0.544E-04 0.904E-04 0.291E+01 -.802E+02 0.269E+01 -.365E+01 0.879E+02 -.206E+01 0.772E+00 -.767E+01 -.624E+00 -.157E-03 -.544E-04 0.904E-04 -.291E+01 -.802E+02 -.269E+01 0.365E+01 0.879E+02 0.206E+01 -.772E+00 -.767E+01 0.624E+00 0.157E-03 -.544E-04 -.904E-04 0.467E+02 -.104E+02 0.215E+02 -.535E+02 0.121E+02 -.253E+02 0.676E+01 -.179E+01 0.383E+01 0.306E-03 -.152E-03 -.122E-03 -.467E+02 -.104E+02 -.215E+02 0.535E+02 0.121E+02 0.253E+02 -.676E+01 -.179E+01 -.383E+01 -.306E-03 -.152E-03 0.122E-03 -.467E+02 0.104E+02 -.215E+02 0.535E+02 -.121E+02 0.253E+02 -.676E+01 0.179E+01 -.383E+01 -.306E-03 0.152E-03 0.122E-03 0.467E+02 0.104E+02 0.215E+02 -.535E+02 -.121E+02 -.253E+02 0.676E+01 0.179E+01 0.383E+01 0.306E-03 0.152E-03 -.122E-03 -.593E+02 -.892E-06 0.160E+02 0.663E+02 -.129E-05 -.185E+02 -.704E+01 -.847E-21 0.250E+01 -.122E-02 0.136E-07 0.350E-03 0.593E+02 0.892E-06 -.160E+02 -.663E+02 0.129E-05 0.185E+02 0.704E+01 0.847E-21 -.250E+01 0.122E-02 -.136E-07 -.350E-03 0.134E+02 -.382E-07 -.803E+02 -.138E+02 -.117E-06 0.885E+02 0.429E+00 0.000E+00 -.814E+01 0.154E-03 0.640E-08 -.827E-03 -.134E+02 0.382E-07 0.803E+02 0.138E+02 0.117E-06 -.885E+02 -.429E+00 0.000E+00 0.814E+01 -.154E-03 -.640E-08 0.827E-03 ----------------------------------------------------------------------------------------------- 0.980E-10 0.136E-09 -.209E-10 0.259E-12 -.422E-12 -.341E-12 -.115E-13 0.215E-13 -.160E-13 -.116E-10 -.152E-11 0.498E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43735 -0.00000 3.86759 0.000858 0.000000 -0.003902 5.54950 -0.00000 5.49685 -0.000858 0.000000 0.003902 2.93885 -0.00000 8.90342 -0.002842 0.000000 0.005041 16.04799 -0.00000 0.46102 0.002842 0.000000 -0.005041 23.02281 4.93764 7.80244 0.002349 0.001893 -0.007761 15.87829 4.93764 1.33865 -0.002349 0.001893 0.007761 5.92117 3.09575 1.45033 -0.002349 -0.001893 0.007761 13.06568 3.09575 7.91412 0.002349 -0.001893 -0.007761 9.49342 -0.00000 4.68222 -0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51486 4.01670 4.73806 -0.000000 0.000000 -0.000000 14.47199 4.01670 4.62638 -0.000000 0.000000 -0.000000 19.71751 4.01824 2.14040 0.015244 0.002851 0.007767 19.18359 4.01824 7.00069 -0.015244 0.002851 -0.007767 9.22646 4.01515 7.11236 -0.015244 -0.002851 -0.007767 9.76039 4.01515 2.25208 0.015244 -0.002851 0.007767 21.34734 5.27863 4.72086 -0.020549 -0.022301 -0.004770 17.55376 5.27863 4.42022 0.020549 -0.022301 0.004770 7.59663 2.75477 4.53190 0.020549 0.022301 0.004770 11.39021 2.75477 4.83254 -0.020549 0.022301 -0.004770 17.05554 2.75395 9.27203 0.018695 0.010690 -0.032995 21.84556 2.75395 -0.13095 -0.018695 0.010690 0.032995 11.88843 5.27944 -0.01927 -0.018695 -0.010690 0.032995 7.09841 5.27944 9.38371 0.018695 -0.010690 -0.032995 3.90346 -0.00000 2.56925 -0.000191 0.000000 0.003552 15.08339 -0.00000 6.79519 0.000191 0.000000 -0.003552 2.27636 -0.00000 5.81731 -0.010610 0.000000 0.000935 16.71048 -0.00000 3.54714 0.010610 0.000000 -0.000935 23.43815 6.23930 1.01297 -0.001766 0.004280 -0.002137 15.46295 6.23930 8.12812 0.001766 0.004280 0.002137 5.50582 1.79409 8.23979 0.001766 -0.004280 0.002137 13.48102 1.79409 1.12465 -0.001766 -0.004280 -0.002137 20.45411 3.86596 8.58554 0.009287 -0.021901 0.010294 18.44699 3.86596 0.55555 -0.009287 -0.021901 -0.010294 8.48986 4.16744 0.66723 -0.009287 0.021901 -0.010294 10.49699 4.16744 8.69722 0.009287 0.021901 0.010294 20.93755 4.17160 3.82761 0.000293 0.011161 0.002244 17.96355 4.17160 5.31348 -0.000293 0.011161 -0.002244 8.00642 3.86179 5.42516 -0.000293 -0.011161 -0.002244 10.98043 3.86179 3.93928 0.000293 -0.011161 0.002244 20.76946 5.09047 6.06595 -0.017797 0.002901 0.009382 18.13164 5.09047 3.07514 0.017797 0.002901 -0.009382 8.17451 2.94292 3.18682 0.017797 -0.002901 -0.009382 10.81233 2.94292 6.17763 -0.017797 -0.002901 0.009382 20.90207 6.59340 4.13545 0.004076 0.007886 -0.008464 17.99903 6.59340 5.00564 -0.004076 0.007886 0.008464 8.04191 1.44000 5.11732 -0.004076 -0.007886 0.008464 10.94494 1.44000 4.24713 0.004076 -0.007886 -0.008464 20.40163 1.45178 8.88280 0.010392 0.022690 0.006585 18.49947 1.45178 0.25828 -0.010392 0.022690 -0.006585 8.54234 6.58161 0.36996 -0.010392 -0.022690 -0.006585 10.44450 6.58161 8.99448 0.010392 -0.022690 0.006585 21.30890 2.95625 1.24728 0.005949 -0.001118 -0.017771 17.59220 2.95625 7.89381 -0.005949 -0.001118 0.017771 7.63507 5.07714 8.00548 -0.005949 0.001118 0.017771 11.35177 5.07714 1.35896 0.005949 0.001118 -0.017771 22.83408 5.34835 4.82278 0.018245 0.010113 -0.017015 16.06702 5.34835 4.31831 -0.018245 0.010113 0.017015 6.10989 2.68505 4.42998 -0.018245 -0.010113 0.017015 12.87695 2.68505 4.93446 0.018245 -0.010113 -0.017015 3.40154 2.69900 0.11258 -0.000050 -0.004497 -0.005264 15.58531 2.69900 9.25187 0.000050 -0.004497 0.005264 25.54244 5.33439 9.14019 0.000050 0.004497 0.005264 13.35867 5.33439 0.00090 -0.000050 0.004497 -0.005264 0.73370 -0.00000 1.93885 -0.010548 0.000000 0.008863 18.25315 -0.00000 7.42559 0.010548 0.000000 -0.008863 10.01489 -0.00000 6.64696 0.014733 0.000000 0.001217 8.97195 -0.00000 2.71749 -0.014733 0.000000 -0.001217 3.66041 2.75007 6.13331 0.006108 -0.033631 0.019970 15.32644 2.75007 3.23114 -0.006108 -0.033631 -0.019970 25.28357 5.28332 3.11946 -0.006108 0.033631 -0.019970 13.61754 5.28332 6.02163 0.006108 0.033631 0.019970 20.44437 5.84359 1.49313 -0.009776 -0.001603 -0.014721 18.45673 5.84359 7.64796 0.009776 -0.001603 0.014721 8.49960 2.18981 7.75964 0.009776 0.001603 0.014721 10.48724 2.18981 1.60481 -0.009776 0.001603 -0.014721 19.85579 2.20205 6.23220 -0.002473 0.015041 -0.032235 19.04532 2.20205 2.90888 0.002473 0.015041 0.032235 9.08819 5.83134 3.02056 0.002473 -0.015041 0.032235 9.89866 5.83134 6.34388 -0.002473 -0.015041 -0.032235 3.60950 2.99833 3.20162 -0.012692 0.011317 -0.008102 15.37734 2.99833 6.16282 0.012692 0.011317 0.008102 25.33447 5.03507 6.05114 0.012692 -0.011317 0.008102 13.56663 5.03507 3.08994 -0.012692 -0.011317 -0.008102 12.29800 -0.00000 7.91536 0.003582 0.000000 -0.019099 6.68884 -0.00000 1.44908 -0.003582 0.000000 0.019099 1.69699 -0.00000 2.13581 -0.007179 0.000000 -0.003038 17.28985 -0.00000 7.22864 0.007179 0.000000 0.003038 0.27800 -0.00000 2.79695 0.014520 0.000000 0.002949 18.70884 -0.00000 6.56750 -0.014520 0.000000 -0.002949 10.93346 -0.00000 7.04294 -0.016492 0.000000 -0.011637 8.05339 -0.00000 2.32151 0.016492 0.000000 0.011637 9.42177 -0.00000 7.41643 0.001669 0.000000 -0.000039 9.56507 -0.00000 1.94801 -0.001669 0.000000 0.000039 4.28075 2.45568 6.86932 -0.011704 0.005629 -0.017126 14.70609 2.45568 2.49512 0.011704 0.005629 0.017126 24.66322 5.57772 2.38344 0.011704 -0.005629 0.017126 14.23788 5.57772 6.75764 -0.011704 -0.005629 -0.017126 3.13164 1.94108 5.90782 0.007168 0.008532 -0.000622 15.85520 1.94108 3.45662 -0.007168 0.008532 0.000622 25.81233 6.09232 3.34494 -0.007168 -0.008532 0.000622 13.08877 6.09232 5.79614 0.007168 -0.008532 -0.000622 21.34006 5.81145 1.07452 0.011160 -0.004350 -0.013712 17.56104 5.81145 8.06657 -0.011160 -0.004350 0.013712 7.60391 2.22194 8.17825 -0.011160 0.004350 0.013712 11.38293 2.22194 1.18620 0.011160 0.004350 -0.013712 20.61296 6.28517 2.36070 -0.001278 0.010618 0.013825 18.28815 6.28517 6.78039 0.001278 0.010618 -0.013825 8.33102 1.74822 6.89207 0.001278 -0.010618 -0.013825 10.65583 1.74822 2.47238 -0.001278 -0.010618 0.013825 20.52136 2.15995 5.52139 -0.001726 0.006246 -0.008627 18.37974 2.15995 3.61969 0.001726 0.006246 0.008627 8.42262 5.87344 3.73137 0.001726 -0.006246 0.008627 10.56423 5.87344 5.63307 -0.001726 -0.006246 -0.008627 20.22515 1.70912 7.00262 0.005878 -0.017946 0.009633 18.67595 1.70912 2.13847 -0.005878 -0.017946 -0.009633 8.71882 6.32428 2.25015 -0.005878 0.017946 -0.009633 10.26802 6.32428 7.11430 0.005878 0.017946 0.009633 3.69949 2.01672 3.11568 -0.008274 -0.000916 0.003339 15.28736 2.01672 6.24877 0.008274 -0.000916 -0.003339 25.24449 6.01668 6.13709 0.008274 0.000916 -0.003339 13.65661 6.01668 3.00400 -0.008274 0.000916 0.003339 22.68428 3.20698 2.50211 0.016358 -0.006545 0.009212 16.21682 3.20698 6.63898 -0.016358 -0.006545 -0.009212 6.25969 4.82641 6.75066 -0.016358 0.006545 -0.009212 12.72715 4.82641 2.61379 0.016358 0.006545 0.009212 13.24391 -0.00000 7.61214 -0.018970 0.000000 0.021923 5.74293 -0.00000 1.75230 0.018970 0.000000 -0.021923 12.27451 -0.00000 8.89594 0.016363 0.000000 -0.008227 6.71233 -0.00000 0.46851 -0.016363 0.000000 0.008227 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8521159757 eV energy without entropy= -689.8521159757 energy(sigma->0) = -689.85211598 d Force = 0.2429542E-03[ 0.324E-04, 0.454E-03] d Energy = 0.2907670E-03-0.478E-04 d Force = 0.7266961E+00[ 0.726E+00, 0.727E+00] d Ewald = 0.6622409E+00 0.645E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3296708E-03 (-0.1909444E-01) number of electron 560.0000003 magnetization augmentation part 35.0831635 magnetization free energy = -0.677552559420E+03 energy without entropy= -0.677552559420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3641360E-03 (-0.4297851E-03) number of electron 560.0000003 magnetization augmentation part 35.0827174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9073 0.9073 free energy = -0.677552923556E+03 energy without entropy= -0.677552923556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2629573E-04 (-0.8875495E-05) number of electron 560.0000003 magnetization augmentation part 35.0829486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 1.0401 1.6778 free energy = -0.677552897260E+03 energy without entropy= -0.677552897260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8068280E-05 (-0.7643692E-05) number of electron 560.0000003 magnetization augmentation part 35.0829486 magnetization free energy = -0.677552889192E+03 energy without entropy= -0.677552889192E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5387 2 -35.5387 3 -35.1585 4 -35.1585 5 -35.0856 6 -35.0856 7 -35.0856 8 -35.0856 9 -39.1781 10 -39.2065 11 -39.0816 12 -39.0816 13 -39.0769 14 -39.0769 15 -39.0769 16 -39.0769 17 -95.1592 18 -95.1592 19 -95.1592 20 -95.1592 21 -94.8755 22 -94.8755 23 -94.8755 24 -94.8755 25 -93.8973 26 -93.8973 27 -93.3527 28 -93.3527 29 -93.2648 30 -93.2648 31 -93.2648 32 -93.2648 33 -74.4400 34 -74.4400 35 -74.4400 36 -74.4400 37 -74.6541 38 -74.6541 39 -74.6541 40 -74.6541 41 -74.6424 42 -74.6424 43 -74.6424 44 -74.6424 45 -74.8410 46 -74.8410 47 -74.8410 48 -74.8410 49 -74.6145 50 -74.6145 51 -74.6145 52 -74.6145 53 -74.5309 54 -74.5309 55 -74.5309 56 -74.5309 57 -74.7308 58 -74.7308 59 -74.7308 60 -74.7308 61 -74.2049 62 -74.2049 63 -74.2049 64 -74.2049 65 -75.2417 66 -75.2417 67 -74.9215 68 -74.9215 69 -75.1270 70 -75.1270 71 -75.1270 72 -75.1270 73 -74.8784 74 -74.8784 75 -74.8784 76 -74.8784 77 -75.3641 78 -75.3641 79 -75.3641 80 -75.3641 81 -75.1564 82 -75.1564 83 -75.1564 84 -75.1564 85 -75.1059 86 -75.1059 87 -38.7631 88 -38.7631 89 -39.1480 90 -39.1480 91 -38.0581 92 -38.0581 93 -38.9982 94 -38.9982 95 -38.2675 96 -38.2675 97 -38.2675 98 -38.2675 99 -38.5897 100 -38.5897 101 -38.5897 102 -38.5897 103 -38.2670 104 -38.2670 105 -38.2670 106 -38.2670 107 -38.5223 108 -38.5223 109 -38.5223 110 -38.5223 111 -39.1246 112 -39.1246 113 -39.1246 114 -39.1246 115 -38.8123 116 -38.8123 117 -38.8123 118 -38.8123 119 -38.6429 120 -38.6429 121 -38.6429 122 -38.6429 123 -38.5031 124 -38.5030 125 -38.5031 126 -38.5030 127 -38.6035 128 -38.6035 129 -38.7826 130 -38.7826 E-fermi : -0.2854 XC(G=0): -8.5162 alpha+bet : -7.6892 Fermi energy: -0.2853907534 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2548 2.00000 2 -28.2548 2.00000 3 -27.8926 2.00000 4 -27.8925 2.00000 5 -27.8145 2.00000 6 -27.8145 2.00000 7 -27.8084 2.00000 8 -27.8083 2.00000 9 -23.5802 2.00000 10 -23.5716 2.00000 11 -23.5149 2.00000 12 -23.5121 2.00000 13 -23.2738 2.00000 14 -23.2682 2.00000 15 -23.2141 2.00000 16 -23.2096 2.00000 17 -20.1287 2.00000 18 -20.1044 2.00000 19 -20.0685 2.00000 20 -20.0459 2.00000 21 -19.9607 2.00000 22 -19.9401 2.00000 23 -19.9210 2.00000 24 -19.9175 2.00000 25 -19.8815 2.00000 26 -19.8618 2.00000 27 -19.8253 2.00000 28 -19.8238 2.00000 29 -19.7349 2.00000 30 -19.7311 2.00000 31 -19.7108 2.00000 32 -19.7007 2.00000 33 -19.6972 2.00000 34 -19.6797 2.00000 35 -19.6707 2.00000 36 -19.6661 2.00000 37 -19.4402 2.00000 38 -19.4075 2.00000 39 -19.3933 2.00000 40 -19.3871 2.00000 41 -19.3419 2.00000 42 -19.3406 2.00000 43 -19.3219 2.00000 44 -19.3182 2.00000 45 -19.3015 2.00000 46 -19.3004 2.00000 47 -19.2503 2.00000 48 -19.2426 2.00000 49 -19.2199 2.00000 50 -19.1796 2.00000 51 -19.1202 2.00000 52 -19.0986 2.00000 53 -19.0936 2.00000 54 -19.0834 2.00000 55 -19.0363 2.00000 56 -19.0362 2.00000 57 -19.0337 2.00000 58 -19.0198 2.00000 59 -18.9850 2.00000 60 -18.9635 2.00000 61 -18.9281 2.00000 62 -18.9031 2.00000 63 -13.5481 2.00000 64 -13.5468 2.00000 65 -13.0110 2.00000 66 -13.0060 2.00000 67 -12.9342 2.00000 68 -12.9321 2.00000 69 -12.8781 2.00000 70 -12.8752 2.00000 71 -11.7554 2.00000 72 -11.7537 2.00000 73 -11.7529 2.00000 74 -11.7528 2.00000 75 -11.7294 2.00000 76 -11.7293 2.00000 77 -11.4276 2.00000 78 -11.4220 2.00000 79 -11.4001 2.00000 80 -11.3981 2.00000 81 -11.3923 2.00000 82 -11.3918 2.00000 83 -11.3800 2.00000 84 -11.3785 2.00000 85 -11.3554 2.00000 86 -11.3538 2.00000 87 -11.3282 2.00000 88 -11.3240 2.00000 89 -11.3016 2.00000 90 -11.2989 2.00000 91 -11.2986 2.00000 92 -11.2964 2.00000 93 -11.2868 2.00000 94 -11.2845 2.00000 95 -9.6220 2.00000 96 -9.4548 2.00000 97 -9.4152 2.00000 98 -9.2618 2.00000 99 -9.2517 2.00000 100 -9.0281 2.00000 101 -9.0188 2.00000 102 -8.8688 2.00000 103 -8.1748 2.00000 104 -8.0472 2.00000 105 -7.9646 2.00000 106 -7.8959 2.00000 107 -7.8919 2.00000 108 -7.8604 2.00000 109 -7.8169 2.00000 110 -7.7915 2.00000 111 -7.7804 2.00000 112 -7.6900 2.00000 113 -7.6751 2.00000 114 -7.6494 2.00000 115 -7.6271 2.00000 116 -7.6178 2.00000 117 -7.5626 2.00000 118 -7.5358 2.00000 119 -7.4902 2.00000 120 -7.4828 2.00000 121 -7.4284 2.00000 122 -7.3448 2.00000 123 -7.3438 2.00000 124 -7.2359 2.00000 125 -7.1540 2.00000 126 -7.1535 2.00000 127 -7.1233 2.00000 128 -7.0403 2.00000 129 -6.9427 2.00000 130 -6.9000 2.00000 131 -6.8074 2.00000 132 -6.8004 2.00000 133 -6.7667 2.00000 134 -6.7466 2.00000 135 -6.7004 2.00000 136 -6.6654 2.00000 137 -6.5471 2.00000 138 -6.5450 2.00000 139 -6.5398 2.00000 140 -6.4207 2.00000 141 -6.3995 2.00000 142 -6.3948 2.00000 143 -6.2719 2.00000 144 -6.2644 2.00000 145 -6.1107 2.00000 146 -6.1070 2.00000 147 -5.9214 2.00000 148 -5.8812 2.00000 149 -5.5290 2.00000 150 -5.4940 2.00000 151 -5.3554 2.00000 152 -5.3369 2.00000 153 -5.1288 2.00000 154 -5.0781 2.00000 155 -5.0629 2.00000 156 -5.0122 2.00000 157 -5.0045 2.00000 158 -4.8428 2.00000 159 -4.7498 2.00000 160 -4.7343 2.00000 161 -4.7268 2.00000 162 -4.6223 2.00000 163 -4.6141 2.00000 164 -4.5697 2.00000 165 -4.5145 2.00000 166 -4.4828 2.00000 167 -4.3315 2.00000 168 -4.3173 2.00000 169 -3.9667 2.00000 170 -3.8806 2.00000 171 -3.8529 2.00000 172 -3.8172 2.00000 173 -3.7831 2.00000 174 -3.7578 2.00000 175 -3.6798 2.00000 176 -3.6475 2.00000 177 -3.6378 2.00000 178 -3.6043 2.00000 179 -3.5662 2.00000 180 -3.5172 2.00000 181 -3.4273 2.00000 182 -3.4175 2.00000 183 -3.4135 2.00000 184 -3.3995 2.00000 185 -3.3632 2.00000 186 -3.3439 2.00000 187 -3.3200 2.00000 188 -3.2903 2.00000 189 -3.2858 2.00000 190 -3.2622 2.00000 191 -3.2042 2.00000 192 -3.1598 2.00000 193 -3.1432 2.00000 194 -3.1192 2.00000 195 -3.0829 2.00000 196 -3.0102 2.00000 197 -2.9997 2.00000 198 -2.9886 2.00000 199 -2.9675 2.00000 200 -2.9150 2.00000 201 -2.8994 2.00000 202 -2.8285 2.00000 203 -2.7651 2.00000 204 -2.7595 2.00000 205 -2.7480 2.00000 206 -2.7159 2.00000 207 -2.7001 2.00000 208 -2.6853 2.00000 209 -2.5695 2.00000 210 -2.5539 2.00000 211 -2.4652 2.00000 212 -2.4399 2.00000 213 -2.4302 2.00000 214 -2.4206 2.00000 215 -2.3672 2.00000 216 -2.3523 2.00000 217 -2.3493 2.00000 218 -2.2803 2.00000 219 -2.2682 2.00000 220 -2.1914 2.00000 221 -2.1161 2.00000 222 -2.1031 2.00000 223 -2.0993 2.00000 224 -1.9665 2.00000 225 -1.9655 2.00000 226 -1.9528 2.00000 227 -1.9357 2.00000 228 -1.9212 2.00000 229 -1.7143 2.00000 230 -1.7123 2.00000 231 -1.7094 2.00000 232 -1.6911 2.00000 233 -1.6582 2.00000 234 -1.6520 2.00000 235 -1.5983 2.00000 236 -1.5592 2.00000 237 -1.4581 2.00000 238 -1.4531 2.00000 239 -1.4521 2.00000 240 -1.3821 2.00000 241 -1.3486 2.00000 242 -1.3406 2.00000 243 -1.3313 2.00000 244 -1.3281 2.00000 245 -1.2953 2.00000 246 -1.2496 2.00000 247 -1.2487 2.00000 248 -1.2292 2.00000 249 -1.2219 2.00000 250 -1.2027 2.00000 251 -1.1651 2.00000 252 -1.1380 2.00000 253 -1.1306 2.00000 254 -1.1068 2.00000 255 -1.1022 2.00000 256 -1.0893 2.00000 257 -1.0726 2.00000 258 -1.0624 2.00000 259 -1.0423 2.00000 260 -1.0368 2.00000 261 -1.0166 2.00000 262 -1.0159 2.00000 263 -1.0095 2.00000 264 -1.0050 2.00000 265 -0.9961 2.00000 266 -0.9794 2.00000 267 -0.9324 2.00000 268 -0.9265 2.00000 269 -0.9010 2.00000 270 -0.8781 2.00000 271 -0.8401 2.00000 272 -0.8384 2.00000 273 -0.8334 2.00000 274 -0.8026 2.00000 275 -0.7286 2.00000 276 -0.7273 2.00000 277 -0.7272 2.00000 278 -0.7215 2.00000 279 -0.5318 2.00000 280 -0.5213 2.00000 281 4.4209 0.00000 282 5.5501 0.00000 283 5.7322 0.00000 284 6.0365 0.00000 285 6.1525 0.00000 286 6.3206 0.00000 287 6.3791 0.00000 288 6.4405 0.00000 289 6.5872 0.00000 290 6.6786 0.00000 291 6.7912 0.00000 292 6.8756 0.00000 293 6.9523 0.00000 294 6.9680 0.00000 295 7.1150 0.00000 296 7.1357 0.00000 297 7.1637 0.00000 298 7.2167 0.00000 299 7.3662 0.00000 300 7.4397 0.00000 301 7.4431 0.00000 302 7.4583 0.00000 303 7.5355 0.00000 304 7.5389 0.00000 305 7.5576 0.00000 306 7.5908 0.00000 307 7.5923 0.00000 308 7.6926 0.00000 309 7.7267 0.00000 310 7.7504 0.00000 311 7.7899 0.00000 312 7.7941 0.00000 313 7.8122 0.00000 314 7.9010 0.00000 315 7.9029 0.00000 316 7.9105 0.00000 317 7.9557 0.00000 318 7.9646 0.00000 319 7.9876 0.00000 320 8.0300 0.00000 321 8.0359 0.00000 322 8.0767 0.00000 323 8.1111 0.00000 324 8.1814 0.00000 325 8.2223 0.00000 326 8.2261 0.00000 327 8.2311 0.00000 328 8.2554 0.00000 329 8.3321 0.00000 330 8.3691 0.00000 331 8.4120 0.00000 332 8.4505 0.00000 333 8.4592 0.00000 334 8.4709 0.00000 335 8.4920 0.00000 336 8.5445 0.00000 337 8.5549 0.00000 338 8.5718 0.00000 339 8.6685 0.00000 340 8.6906 0.00000 341 8.6918 0.00000 342 8.7159 0.00000 343 8.7342 0.00000 344 8.7546 0.00000 345 8.7759 0.00000 346 8.8196 0.00000 347 8.8569 0.00000 348 8.8952 0.00000 349 8.9118 0.00000 350 8.9970 0.00000 351 9.0027 0.00000 352 9.0050 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2548 2.00000 2 -28.2548 2.00000 3 -27.8925 2.00000 4 -27.8925 2.00000 5 -27.8145 2.00000 6 -27.8145 2.00000 7 -27.8084 2.00000 8 -27.8084 2.00000 9 -23.5795 2.00000 10 -23.5724 2.00000 11 -23.5156 2.00000 12 -23.5113 2.00000 13 -23.2742 2.00000 14 -23.2678 2.00000 15 -23.2136 2.00000 16 -23.2101 2.00000 17 -20.1286 2.00000 18 -20.1039 2.00000 19 -20.0687 2.00000 20 -20.0469 2.00000 21 -19.9589 2.00000 22 -19.9390 2.00000 23 -19.9210 2.00000 24 -19.9190 2.00000 25 -19.8820 2.00000 26 -19.8620 2.00000 27 -19.8254 2.00000 28 -19.8244 2.00000 29 -19.7332 2.00000 30 -19.7324 2.00000 31 -19.7141 2.00000 32 -19.6989 2.00000 33 -19.6945 2.00000 34 -19.6783 2.00000 35 -19.6748 2.00000 36 -19.6643 2.00000 37 -19.4382 2.00000 38 -19.4077 2.00000 39 -19.3953 2.00000 40 -19.3879 2.00000 41 -19.3460 2.00000 42 -19.3368 2.00000 43 -19.3210 2.00000 44 -19.3195 2.00000 45 -19.3017 2.00000 46 -19.2980 2.00000 47 -19.2570 2.00000 48 -19.2386 2.00000 49 -19.2127 2.00000 50 -19.1848 2.00000 51 -19.1193 2.00000 52 -19.0988 2.00000 53 -19.0934 2.00000 54 -19.0843 2.00000 55 -19.0369 2.00000 56 -19.0358 2.00000 57 -19.0339 2.00000 58 -19.0191 2.00000 59 -18.9850 2.00000 60 -18.9634 2.00000 61 -18.9281 2.00000 62 -18.9033 2.00000 63 -13.5474 2.00000 64 -13.5474 2.00000 65 -13.0088 2.00000 66 -13.0083 2.00000 67 -12.9334 2.00000 68 -12.9331 2.00000 69 -12.8767 2.00000 70 -12.8763 2.00000 71 -11.7549 2.00000 72 -11.7543 2.00000 73 -11.7530 2.00000 74 -11.7527 2.00000 75 -11.7294 2.00000 76 -11.7293 2.00000 77 -11.4254 2.00000 78 -11.4252 2.00000 79 -11.3999 2.00000 80 -11.3998 2.00000 81 -11.3895 2.00000 82 -11.3893 2.00000 83 -11.3813 2.00000 84 -11.3807 2.00000 85 -11.3544 2.00000 86 -11.3543 2.00000 87 -11.3260 2.00000 88 -11.3259 2.00000 89 -11.3004 2.00000 90 -11.3000 2.00000 91 -11.2981 2.00000 92 -11.2978 2.00000 93 -11.2855 2.00000 94 -11.2855 2.00000 95 -9.6106 2.00000 96 -9.4843 2.00000 97 -9.4007 2.00000 98 -9.2856 2.00000 99 -9.2010 2.00000 100 -9.0785 2.00000 101 -8.9883 2.00000 102 -8.8738 2.00000 103 -8.1660 2.00000 104 -8.0489 2.00000 105 -7.9952 2.00000 106 -7.8955 2.00000 107 -7.8714 2.00000 108 -7.8568 2.00000 109 -7.8107 2.00000 110 -7.8094 2.00000 111 -7.7396 2.00000 112 -7.7380 2.00000 113 -7.6526 2.00000 114 -7.6490 2.00000 115 -7.6105 2.00000 116 -7.6021 2.00000 117 -7.5667 2.00000 118 -7.5638 2.00000 119 -7.4866 2.00000 120 -7.4781 2.00000 121 -7.4179 2.00000 122 -7.3618 2.00000 123 -7.3065 2.00000 124 -7.2492 2.00000 125 -7.1760 2.00000 126 -7.1492 2.00000 127 -7.1274 2.00000 128 -7.1183 2.00000 129 -6.8862 2.00000 130 -6.8715 2.00000 131 -6.8344 2.00000 132 -6.8009 2.00000 133 -6.7598 2.00000 134 -6.7102 2.00000 135 -6.7018 2.00000 136 -6.6621 2.00000 137 -6.5915 2.00000 138 -6.5520 2.00000 139 -6.5233 2.00000 140 -6.4175 2.00000 141 -6.4060 2.00000 142 -6.3933 2.00000 143 -6.2680 2.00000 144 -6.2660 2.00000 145 -6.1171 2.00000 146 -6.0985 2.00000 147 -5.9135 2.00000 148 -5.8896 2.00000 149 -5.5180 2.00000 150 -5.5013 2.00000 151 -5.3752 2.00000 152 -5.3336 2.00000 153 -5.1068 2.00000 154 -5.0907 2.00000 155 -5.0686 2.00000 156 -5.0156 2.00000 157 -4.9334 2.00000 158 -4.9011 2.00000 159 -4.7553 2.00000 160 -4.7481 2.00000 161 -4.6631 2.00000 162 -4.6430 2.00000 163 -4.6028 2.00000 164 -4.5864 2.00000 165 -4.5125 2.00000 166 -4.5034 2.00000 167 -4.3390 2.00000 168 -4.3138 2.00000 169 -3.9765 2.00000 170 -3.8946 2.00000 171 -3.8327 2.00000 172 -3.8147 2.00000 173 -3.7799 2.00000 174 -3.7524 2.00000 175 -3.6971 2.00000 176 -3.6848 2.00000 177 -3.6034 2.00000 178 -3.5980 2.00000 179 -3.5712 2.00000 180 -3.5380 2.00000 181 -3.4229 2.00000 182 -3.4197 2.00000 183 -3.3981 2.00000 184 -3.3861 2.00000 185 -3.3443 2.00000 186 -3.3426 2.00000 187 -3.3241 2.00000 188 -3.3147 2.00000 189 -3.2756 2.00000 190 -3.2594 2.00000 191 -3.2134 2.00000 192 -3.1416 2.00000 193 -3.1351 2.00000 194 -3.1078 2.00000 195 -3.0815 2.00000 196 -3.0454 2.00000 197 -3.0403 2.00000 198 -2.9948 2.00000 199 -2.9483 2.00000 200 -2.8921 2.00000 201 -2.8643 2.00000 202 -2.8526 2.00000 203 -2.7547 2.00000 204 -2.7543 2.00000 205 -2.7339 2.00000 206 -2.7208 2.00000 207 -2.7048 2.00000 208 -2.6895 2.00000 209 -2.5790 2.00000 210 -2.5470 2.00000 211 -2.4563 2.00000 212 -2.4536 2.00000 213 -2.4071 2.00000 214 -2.4069 2.00000 215 -2.3643 2.00000 216 -2.3622 2.00000 217 -2.3556 2.00000 218 -2.3205 2.00000 219 -2.2695 2.00000 220 -2.1698 2.00000 221 -2.1199 2.00000 222 -2.1036 2.00000 223 -2.0907 2.00000 224 -1.9755 2.00000 225 -1.9702 2.00000 226 -1.9470 2.00000 227 -1.9414 2.00000 228 -1.9274 2.00000 229 -1.7124 2.00000 230 -1.7094 2.00000 231 -1.6970 2.00000 232 -1.6823 2.00000 233 -1.6745 2.00000 234 -1.6293 2.00000 235 -1.5834 2.00000 236 -1.5797 2.00000 237 -1.4726 2.00000 238 -1.4718 2.00000 239 -1.4336 2.00000 240 -1.3717 2.00000 241 -1.3717 2.00000 242 -1.3452 2.00000 243 -1.3162 2.00000 244 -1.3124 2.00000 245 -1.2900 2.00000 246 -1.2620 2.00000 247 -1.2559 2.00000 248 -1.2439 2.00000 249 -1.2171 2.00000 250 -1.1852 2.00000 251 -1.1745 2.00000 252 -1.1370 2.00000 253 -1.1361 2.00000 254 -1.1335 2.00000 255 -1.1014 2.00000 256 -1.0944 2.00000 257 -1.0840 2.00000 258 -1.0462 2.00000 259 -1.0376 2.00000 260 -1.0265 2.00000 261 -1.0185 2.00000 262 -1.0068 2.00000 263 -0.9973 2.00000 264 -0.9970 2.00000 265 -0.9713 2.00000 266 -0.9580 2.00000 267 -0.9485 2.00000 268 -0.9338 2.00000 269 -0.9143 2.00000 270 -0.8911 2.00000 271 -0.8701 2.00000 272 -0.8377 2.00000 273 -0.8369 2.00000 274 -0.7984 2.00000 275 -0.7452 2.00000 276 -0.7349 2.00000 277 -0.7223 2.00000 278 -0.6782 2.00000 279 -0.5409 2.00000 280 -0.5296 2.00000 281 4.7695 0.00000 282 4.9315 0.00000 283 5.8464 0.00000 284 5.9145 0.00000 285 6.1818 0.00000 286 6.3685 0.00000 287 6.3947 0.00000 288 6.5020 0.00000 289 6.6436 0.00000 290 6.7634 0.00000 291 6.8797 0.00000 292 6.9739 0.00000 293 7.0142 0.00000 294 7.0385 0.00000 295 7.0548 0.00000 296 7.1861 0.00000 297 7.1914 0.00000 298 7.2978 0.00000 299 7.3104 0.00000 300 7.3226 0.00000 301 7.3896 0.00000 302 7.4043 0.00000 303 7.5020 0.00000 304 7.5561 0.00000 305 7.5710 0.00000 306 7.6094 0.00000 307 7.6492 0.00000 308 7.6534 0.00000 309 7.6735 0.00000 310 7.7304 0.00000 311 7.7511 0.00000 312 7.7759 0.00000 313 7.7965 0.00000 314 7.8158 0.00000 315 7.8533 0.00000 316 7.9035 0.00000 317 7.9215 0.00000 318 7.9723 0.00000 319 7.9998 0.00000 320 8.0263 0.00000 321 8.0539 0.00000 322 8.1095 0.00000 323 8.1142 0.00000 324 8.1648 0.00000 325 8.2288 0.00000 326 8.2299 0.00000 327 8.2510 0.00000 328 8.2729 0.00000 329 8.3298 0.00000 330 8.3390 0.00000 331 8.3486 0.00000 332 8.4000 0.00000 333 8.4362 0.00000 334 8.4796 0.00000 335 8.5182 0.00000 336 8.5665 0.00000 337 8.5669 0.00000 338 8.6114 0.00000 339 8.6355 0.00000 340 8.6958 0.00000 341 8.7127 0.00000 342 8.7164 0.00000 343 8.7312 0.00000 344 8.7623 0.00000 345 8.7813 0.00000 346 8.8151 0.00000 347 8.8871 0.00000 348 8.9141 0.00000 349 8.9260 0.00000 350 8.9570 0.00000 351 8.9823 0.00000 352 9.0192 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2548 2.00000 2 -28.2548 2.00000 3 -27.8926 2.00000 4 -27.8925 2.00000 5 -27.8145 2.00000 6 -27.8145 2.00000 7 -27.8084 2.00000 8 -27.8083 2.00000 9 -23.5788 2.00000 10 -23.5731 2.00000 11 -23.5164 2.00000 12 -23.5105 2.00000 13 -23.2746 2.00000 14 -23.2674 2.00000 15 -23.2132 2.00000 16 -23.2105 2.00000 17 -20.1289 2.00000 18 -20.1041 2.00000 19 -20.0683 2.00000 20 -20.0462 2.00000 21 -19.9573 2.00000 22 -19.9397 2.00000 23 -19.9214 2.00000 24 -19.9199 2.00000 25 -19.8828 2.00000 26 -19.8611 2.00000 27 -19.8274 2.00000 28 -19.8233 2.00000 29 -19.7338 2.00000 30 -19.7311 2.00000 31 -19.7166 2.00000 32 -19.6966 2.00000 33 -19.6920 2.00000 34 -19.6813 2.00000 35 -19.6757 2.00000 36 -19.6626 2.00000 37 -19.4363 2.00000 38 -19.4079 2.00000 39 -19.3970 2.00000 40 -19.3884 2.00000 41 -19.3505 2.00000 42 -19.3331 2.00000 43 -19.3226 2.00000 44 -19.3173 2.00000 45 -19.3021 2.00000 46 -19.2965 2.00000 47 -19.2632 2.00000 48 -19.2311 2.00000 49 -19.2084 2.00000 50 -19.1908 2.00000 51 -19.1201 2.00000 52 -19.0986 2.00000 53 -19.0932 2.00000 54 -19.0840 2.00000 55 -19.0373 2.00000 56 -19.0359 2.00000 57 -19.0340 2.00000 58 -19.0183 2.00000 59 -18.9851 2.00000 60 -18.9632 2.00000 61 -18.9281 2.00000 62 -18.9035 2.00000 63 -13.5480 2.00000 64 -13.5468 2.00000 65 -13.0107 2.00000 66 -13.0064 2.00000 67 -12.9338 2.00000 68 -12.9323 2.00000 69 -12.8784 2.00000 70 -12.8748 2.00000 71 -11.7548 2.00000 72 -11.7543 2.00000 73 -11.7534 2.00000 74 -11.7526 2.00000 75 -11.7295 2.00000 76 -11.7292 2.00000 77 -11.4274 2.00000 78 -11.4223 2.00000 79 -11.4004 2.00000 80 -11.3978 2.00000 81 -11.3929 2.00000 82 -11.3913 2.00000 83 -11.3795 2.00000 84 -11.3794 2.00000 85 -11.3551 2.00000 86 -11.3546 2.00000 87 -11.3283 2.00000 88 -11.3238 2.00000 89 -11.3020 2.00000 90 -11.2993 2.00000 91 -11.2983 2.00000 92 -11.2960 2.00000 93 -11.2869 2.00000 94 -11.2845 2.00000 95 -9.6215 2.00000 96 -9.4495 2.00000 97 -9.4070 2.00000 98 -9.2655 2.00000 99 -9.2376 2.00000 100 -9.0618 2.00000 101 -9.0497 2.00000 102 -8.8247 2.00000 103 -8.1676 2.00000 104 -8.0545 2.00000 105 -7.9795 2.00000 106 -7.9063 2.00000 107 -7.8897 2.00000 108 -7.8547 2.00000 109 -7.8148 2.00000 110 -7.7981 2.00000 111 -7.7855 2.00000 112 -7.6573 2.00000 113 -7.6559 2.00000 114 -7.6557 2.00000 115 -7.6216 2.00000 116 -7.6162 2.00000 117 -7.5530 2.00000 118 -7.5473 2.00000 119 -7.4915 2.00000 120 -7.4622 2.00000 121 -7.4139 2.00000 122 -7.3888 2.00000 123 -7.3517 2.00000 124 -7.2543 2.00000 125 -7.1448 2.00000 126 -7.1444 2.00000 127 -7.1293 2.00000 128 -7.0576 2.00000 129 -6.9790 2.00000 130 -6.9086 2.00000 131 -6.7710 2.00000 132 -6.7706 2.00000 133 -6.7681 2.00000 134 -6.7156 2.00000 135 -6.6827 2.00000 136 -6.6769 2.00000 137 -6.6011 2.00000 138 -6.5587 2.00000 139 -6.5277 2.00000 140 -6.4108 2.00000 141 -6.4062 2.00000 142 -6.3862 2.00000 143 -6.2764 2.00000 144 -6.2605 2.00000 145 -6.1264 2.00000 146 -6.0872 2.00000 147 -5.9057 2.00000 148 -5.8981 2.00000 149 -5.5506 2.00000 150 -5.4498 2.00000 151 -5.3963 2.00000 152 -5.3304 2.00000 153 -5.1262 2.00000 154 -5.0992 2.00000 155 -5.0271 2.00000 156 -5.0205 2.00000 157 -4.9597 2.00000 158 -4.8544 2.00000 159 -4.7970 2.00000 160 -4.7408 2.00000 161 -4.6711 2.00000 162 -4.6357 2.00000 163 -4.6215 2.00000 164 -4.5443 2.00000 165 -4.5256 2.00000 166 -4.5119 2.00000 167 -4.3429 2.00000 168 -4.3116 2.00000 169 -3.9917 2.00000 170 -3.8733 2.00000 171 -3.8536 2.00000 172 -3.8123 2.00000 173 -3.7762 2.00000 174 -3.7692 2.00000 175 -3.6762 2.00000 176 -3.6515 2.00000 177 -3.6346 2.00000 178 -3.5857 2.00000 179 -3.5610 2.00000 180 -3.5531 2.00000 181 -3.4532 2.00000 182 -3.4192 2.00000 183 -3.3974 2.00000 184 -3.3852 2.00000 185 -3.3572 2.00000 186 -3.3330 2.00000 187 -3.3179 2.00000 188 -3.3026 2.00000 189 -3.2685 2.00000 190 -3.2534 2.00000 191 -3.2140 2.00000 192 -3.1737 2.00000 193 -3.1452 2.00000 194 -3.0988 2.00000 195 -3.0689 2.00000 196 -3.0355 2.00000 197 -3.0207 2.00000 198 -2.9724 2.00000 199 -2.9626 2.00000 200 -2.8879 2.00000 201 -2.8773 2.00000 202 -2.8239 2.00000 203 -2.7637 2.00000 204 -2.7551 2.00000 205 -2.7530 2.00000 206 -2.7195 2.00000 207 -2.7125 2.00000 208 -2.6755 2.00000 209 -2.5910 2.00000 210 -2.5400 2.00000 211 -2.4802 2.00000 212 -2.4467 2.00000 213 -2.3970 2.00000 214 -2.3958 2.00000 215 -2.3781 2.00000 216 -2.3651 2.00000 217 -2.3577 2.00000 218 -2.2663 2.00000 219 -2.2604 2.00000 220 -2.2072 2.00000 221 -2.1135 2.00000 222 -2.1030 2.00000 223 -2.0957 2.00000 224 -1.9819 2.00000 225 -1.9792 2.00000 226 -1.9638 2.00000 227 -1.9405 2.00000 228 -1.9205 2.00000 229 -1.7107 2.00000 230 -1.7016 2.00000 231 -1.6995 2.00000 232 -1.6850 2.00000 233 -1.6763 2.00000 234 -1.6286 2.00000 235 -1.5796 2.00000 236 -1.5772 2.00000 237 -1.4662 2.00000 238 -1.4649 2.00000 239 -1.4507 2.00000 240 -1.3979 2.00000 241 -1.3761 2.00000 242 -1.3281 2.00000 243 -1.3236 2.00000 244 -1.3219 2.00000 245 -1.2919 2.00000 246 -1.2746 2.00000 247 -1.2314 2.00000 248 -1.2230 2.00000 249 -1.2199 2.00000 250 -1.1900 2.00000 251 -1.1705 2.00000 252 -1.1451 2.00000 253 -1.1449 2.00000 254 -1.1241 2.00000 255 -1.0938 2.00000 256 -1.0740 2.00000 257 -1.0728 2.00000 258 -1.0675 2.00000 259 -1.0418 2.00000 260 -1.0394 2.00000 261 -1.0356 2.00000 262 -1.0292 2.00000 263 -0.9794 2.00000 264 -0.9794 2.00000 265 -0.9722 2.00000 266 -0.9555 2.00000 267 -0.9537 2.00000 268 -0.9171 2.00000 269 -0.8996 2.00000 270 -0.8857 2.00000 271 -0.8785 2.00000 272 -0.8598 2.00000 273 -0.8363 2.00000 274 -0.7991 2.00000 275 -0.7419 2.00000 276 -0.7400 2.00000 277 -0.7209 2.00000 278 -0.6867 2.00000 279 -0.5379 2.00000 280 -0.5222 2.00000 281 4.9575 0.00000 282 5.1278 0.00000 283 5.2064 0.00000 284 5.7264 0.00000 285 6.3064 0.00000 286 6.3788 0.00000 287 6.5926 0.00000 288 6.6644 0.00000 289 6.7428 0.00000 290 6.8423 0.00000 291 6.8598 0.00000 292 6.8918 0.00000 293 7.0098 0.00000 294 7.1194 0.00000 295 7.1276 0.00000 296 7.1384 0.00000 297 7.1705 0.00000 298 7.2463 0.00000 299 7.2607 0.00000 300 7.3080 0.00000 301 7.3610 0.00000 302 7.4956 0.00000 303 7.5241 0.00000 304 7.5435 0.00000 305 7.6016 0.00000 306 7.6301 0.00000 307 7.6385 0.00000 308 7.6697 0.00000 309 7.6847 0.00000 310 7.6921 0.00000 311 7.7717 0.00000 312 7.7769 0.00000 313 7.7841 0.00000 314 7.8318 0.00000 315 7.8345 0.00000 316 7.8766 0.00000 317 7.9146 0.00000 318 7.9160 0.00000 319 7.9185 0.00000 320 8.0229 0.00000 321 8.0263 0.00000 322 8.0589 0.00000 323 8.1634 0.00000 324 8.2050 0.00000 325 8.2115 0.00000 326 8.2277 0.00000 327 8.2492 0.00000 328 8.2649 0.00000 329 8.3629 0.00000 330 8.3834 0.00000 331 8.4049 0.00000 332 8.4473 0.00000 333 8.4711 0.00000 334 8.5026 0.00000 335 8.5037 0.00000 336 8.5110 0.00000 337 8.5544 0.00000 338 8.5565 0.00000 339 8.6126 0.00000 340 8.6234 0.00000 341 8.6669 0.00000 342 8.6684 0.00000 343 8.7020 0.00000 344 8.8017 0.00000 345 8.8068 0.00000 346 8.8076 0.00000 347 8.8230 0.00000 348 8.8366 0.00000 349 8.8790 0.00000 350 8.9599 0.00000 351 8.9776 0.00000 352 8.9811 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2548 2.00000 2 -28.2547 2.00000 3 -27.8926 2.00000 4 -27.8925 2.00000 5 -27.8145 2.00000 6 -27.8145 2.00000 7 -27.8084 2.00000 8 -27.8083 2.00000 9 -23.5800 2.00000 10 -23.5714 2.00000 11 -23.5148 2.00000 12 -23.5120 2.00000 13 -23.2741 2.00000 14 -23.2685 2.00000 15 -23.2142 2.00000 16 -23.2098 2.00000 17 -20.1339 2.00000 18 -20.1005 2.00000 19 -20.0820 2.00000 20 -20.0326 2.00000 21 -19.9569 2.00000 22 -19.9450 2.00000 23 -19.9172 2.00000 24 -19.9161 2.00000 25 -19.8753 2.00000 26 -19.8680 2.00000 27 -19.8252 2.00000 28 -19.8222 2.00000 29 -19.7342 2.00000 30 -19.7308 2.00000 31 -19.7159 2.00000 32 -19.7097 2.00000 33 -19.6955 2.00000 34 -19.6796 2.00000 35 -19.6742 2.00000 36 -19.6543 2.00000 37 -19.4346 2.00000 38 -19.4095 2.00000 39 -19.3925 2.00000 40 -19.3870 2.00000 41 -19.3421 2.00000 42 -19.3408 2.00000 43 -19.3222 2.00000 44 -19.3190 2.00000 45 -19.3004 2.00000 46 -19.2948 2.00000 47 -19.2511 2.00000 48 -19.2403 2.00000 49 -19.2230 2.00000 50 -19.1827 2.00000 51 -19.1187 2.00000 52 -19.1013 2.00000 53 -19.0950 2.00000 54 -19.0842 2.00000 55 -19.0374 2.00000 56 -19.0369 2.00000 57 -19.0362 2.00000 58 -19.0197 2.00000 59 -18.9844 2.00000 60 -18.9629 2.00000 61 -18.9282 2.00000 62 -18.9034 2.00000 63 -13.5501 2.00000 64 -13.5496 2.00000 65 -13.0126 2.00000 66 -13.0077 2.00000 67 -12.9263 2.00000 68 -12.9255 2.00000 69 -12.8786 2.00000 70 -12.8742 2.00000 71 -11.7555 2.00000 72 -11.7540 2.00000 73 -11.7539 2.00000 74 -11.7533 2.00000 75 -11.7316 2.00000 76 -11.7311 2.00000 77 -11.4279 2.00000 78 -11.4225 2.00000 79 -11.4002 2.00000 80 -11.3988 2.00000 81 -11.3929 2.00000 82 -11.3918 2.00000 83 -11.3806 2.00000 84 -11.3794 2.00000 85 -11.3554 2.00000 86 -11.3538 2.00000 87 -11.3284 2.00000 88 -11.3239 2.00000 89 -11.3008 2.00000 90 -11.2997 2.00000 91 -11.2990 2.00000 92 -11.2965 2.00000 93 -11.2872 2.00000 94 -11.2844 2.00000 95 -9.5794 2.00000 96 -9.3959 2.00000 97 -9.3710 2.00000 98 -9.2978 2.00000 99 -9.2032 2.00000 100 -9.0993 2.00000 101 -9.0831 2.00000 102 -8.9250 2.00000 103 -8.1292 2.00000 104 -8.1099 2.00000 105 -8.0376 2.00000 106 -7.8898 2.00000 107 -7.8790 2.00000 108 -7.8652 2.00000 109 -7.8182 2.00000 110 -7.7870 2.00000 111 -7.7640 2.00000 112 -7.6965 2.00000 113 -7.6814 2.00000 114 -7.6468 2.00000 115 -7.6164 2.00000 116 -7.5852 2.00000 117 -7.5815 2.00000 118 -7.5296 2.00000 119 -7.4738 2.00000 120 -7.4715 2.00000 121 -7.4505 2.00000 122 -7.3393 2.00000 123 -7.3303 2.00000 124 -7.2480 2.00000 125 -7.2268 2.00000 126 -7.1360 2.00000 127 -7.0537 2.00000 128 -7.0336 2.00000 129 -6.8905 2.00000 130 -6.8902 2.00000 131 -6.8402 2.00000 132 -6.8028 2.00000 133 -6.7320 2.00000 134 -6.7268 2.00000 135 -6.7012 2.00000 136 -6.6714 2.00000 137 -6.5588 2.00000 138 -6.5230 2.00000 139 -6.4909 2.00000 140 -6.4586 2.00000 141 -6.4425 2.00000 142 -6.3303 2.00000 143 -6.3270 2.00000 144 -6.2984 2.00000 145 -6.1126 2.00000 146 -6.1014 2.00000 147 -5.9169 2.00000 148 -5.8786 2.00000 149 -5.5355 2.00000 150 -5.4695 2.00000 151 -5.3378 2.00000 152 -5.3174 2.00000 153 -5.1574 2.00000 154 -5.0848 2.00000 155 -5.0441 2.00000 156 -5.0160 2.00000 157 -4.9918 2.00000 158 -4.8382 2.00000 159 -4.7584 2.00000 160 -4.7244 2.00000 161 -4.7109 2.00000 162 -4.6736 2.00000 163 -4.6363 2.00000 164 -4.5387 2.00000 165 -4.4896 2.00000 166 -4.4550 2.00000 167 -4.4224 2.00000 168 -4.3942 2.00000 169 -3.9512 2.00000 170 -3.9364 2.00000 171 -3.8872 2.00000 172 -3.7866 2.00000 173 -3.7549 2.00000 174 -3.7334 2.00000 175 -3.6499 2.00000 176 -3.6335 2.00000 177 -3.5579 2.00000 178 -3.4954 2.00000 179 -3.4892 2.00000 180 -3.4748 2.00000 181 -3.4684 2.00000 182 -3.4011 2.00000 183 -3.3706 2.00000 184 -3.3705 2.00000 185 -3.3450 2.00000 186 -3.3382 2.00000 187 -3.3021 2.00000 188 -3.2877 2.00000 189 -3.2870 2.00000 190 -3.2451 2.00000 191 -3.2295 2.00000 192 -3.2095 2.00000 193 -3.1816 2.00000 194 -3.1241 2.00000 195 -3.1038 2.00000 196 -3.0702 2.00000 197 -3.0430 2.00000 198 -3.0318 2.00000 199 -2.9705 2.00000 200 -2.9438 2.00000 201 -2.9005 2.00000 202 -2.8235 2.00000 203 -2.8118 2.00000 204 -2.8001 2.00000 205 -2.7836 2.00000 206 -2.7773 2.00000 207 -2.7104 2.00000 208 -2.6961 2.00000 209 -2.5670 2.00000 210 -2.5508 2.00000 211 -2.4717 2.00000 212 -2.4317 2.00000 213 -2.4151 2.00000 214 -2.4017 2.00000 215 -2.3668 2.00000 216 -2.3632 2.00000 217 -2.3218 2.00000 218 -2.2048 2.00000 219 -2.1989 2.00000 220 -2.1757 2.00000 221 -2.1189 2.00000 222 -2.1120 2.00000 223 -2.0562 2.00000 224 -1.9766 2.00000 225 -1.9575 2.00000 226 -1.9551 2.00000 227 -1.9531 2.00000 228 -1.9434 2.00000 229 -1.6977 2.00000 230 -1.6843 2.00000 231 -1.6840 2.00000 232 -1.6795 2.00000 233 -1.6663 2.00000 234 -1.6545 2.00000 235 -1.6022 2.00000 236 -1.5900 2.00000 237 -1.4921 2.00000 238 -1.4575 2.00000 239 -1.4462 2.00000 240 -1.3781 2.00000 241 -1.3584 2.00000 242 -1.3341 2.00000 243 -1.3288 2.00000 244 -1.3109 2.00000 245 -1.2934 2.00000 246 -1.2697 2.00000 247 -1.2359 2.00000 248 -1.2309 2.00000 249 -1.2141 2.00000 250 -1.1759 2.00000 251 -1.1685 2.00000 252 -1.1365 2.00000 253 -1.1331 2.00000 254 -1.1166 2.00000 255 -1.1060 2.00000 256 -1.0910 2.00000 257 -1.0784 2.00000 258 -1.0718 2.00000 259 -1.0714 2.00000 260 -1.0317 2.00000 261 -1.0309 2.00000 262 -1.0236 2.00000 263 -0.9977 2.00000 264 -0.9941 2.00000 265 -0.9898 2.00000 266 -0.9845 2.00000 267 -0.9405 2.00000 268 -0.9315 2.00000 269 -0.9307 2.00000 270 -0.8874 2.00000 271 -0.8755 2.00000 272 -0.8407 2.00000 273 -0.8326 2.00000 274 -0.8302 2.00000 275 -0.7575 2.00000 276 -0.7319 2.00000 277 -0.7226 2.00000 278 -0.7217 2.00000 279 -0.5355 2.00000 280 -0.5141 2.00000 281 4.9813 0.00000 282 5.2050 0.00000 283 5.9510 0.00000 284 5.9782 0.00000 285 6.0709 0.00000 286 6.1851 0.00000 287 6.3156 0.00000 288 6.5310 0.00000 289 6.5331 0.00000 290 6.5968 0.00000 291 6.7962 0.00000 292 6.8171 0.00000 293 6.8508 0.00000 294 6.9262 0.00000 295 7.0622 0.00000 296 7.0953 0.00000 297 7.1399 0.00000 298 7.1880 0.00000 299 7.1912 0.00000 300 7.3447 0.00000 301 7.3744 0.00000 302 7.4255 0.00000 303 7.4778 0.00000 304 7.5352 0.00000 305 7.5827 0.00000 306 7.5975 0.00000 307 7.6444 0.00000 308 7.6507 0.00000 309 7.7371 0.00000 310 7.8078 0.00000 311 7.8110 0.00000 312 7.8369 0.00000 313 7.8375 0.00000 314 7.8558 0.00000 315 7.8781 0.00000 316 7.9190 0.00000 317 7.9911 0.00000 318 8.0342 0.00000 319 8.0448 0.00000 320 8.0808 0.00000 321 8.1285 0.00000 322 8.1550 0.00000 323 8.1732 0.00000 324 8.1785 0.00000 325 8.2747 0.00000 326 8.2827 0.00000 327 8.2843 0.00000 328 8.3444 0.00000 329 8.3559 0.00000 330 8.3615 0.00000 331 8.3676 0.00000 332 8.4866 0.00000 333 8.5188 0.00000 334 8.5199 0.00000 335 8.5505 0.00000 336 8.5837 0.00000 337 8.5901 0.00000 338 8.6418 0.00000 339 8.6493 0.00000 340 8.6702 0.00000 341 8.6765 0.00000 342 8.7207 0.00000 343 8.7274 0.00000 344 8.7471 0.00000 345 8.8386 0.00000 346 8.8561 0.00000 347 8.8614 0.00000 348 8.8841 0.00000 349 8.9139 0.00000 350 8.9139 0.00000 351 8.9892 0.00000 352 9.0001 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2548 2.00000 2 -28.2548 2.00000 3 -27.8925 2.00000 4 -27.8925 2.00000 5 -27.8145 2.00000 6 -27.8145 2.00000 7 -27.8084 2.00000 8 -27.8084 2.00000 9 -23.5793 2.00000 10 -23.5722 2.00000 11 -23.5155 2.00000 12 -23.5112 2.00000 13 -23.2745 2.00000 14 -23.2681 2.00000 15 -23.2138 2.00000 16 -23.2102 2.00000 17 -20.1337 2.00000 18 -20.1004 2.00000 19 -20.0823 2.00000 20 -20.0328 2.00000 21 -19.9550 2.00000 22 -19.9438 2.00000 23 -19.9187 2.00000 24 -19.9184 2.00000 25 -19.8730 2.00000 26 -19.8681 2.00000 27 -19.8248 2.00000 28 -19.8243 2.00000 29 -19.7328 2.00000 30 -19.7326 2.00000 31 -19.7185 2.00000 32 -19.7071 2.00000 33 -19.6940 2.00000 34 -19.6788 2.00000 35 -19.6770 2.00000 36 -19.6532 2.00000 37 -19.4325 2.00000 38 -19.4095 2.00000 39 -19.3947 2.00000 40 -19.3875 2.00000 41 -19.3461 2.00000 42 -19.3368 2.00000 43 -19.3211 2.00000 44 -19.3204 2.00000 45 -19.3003 2.00000 46 -19.2942 2.00000 47 -19.2571 2.00000 48 -19.2358 2.00000 49 -19.2158 2.00000 50 -19.1879 2.00000 51 -19.1193 2.00000 52 -19.1010 2.00000 53 -19.0955 2.00000 54 -19.0836 2.00000 55 -19.0384 2.00000 56 -19.0365 2.00000 57 -19.0361 2.00000 58 -19.0189 2.00000 59 -18.9845 2.00000 60 -18.9628 2.00000 61 -18.9281 2.00000 62 -18.9036 2.00000 63 -13.5499 2.00000 64 -13.5497 2.00000 65 -13.0104 2.00000 66 -13.0100 2.00000 67 -12.9261 2.00000 68 -12.9257 2.00000 69 -12.8763 2.00000 70 -12.8762 2.00000 71 -11.7552 2.00000 72 -11.7546 2.00000 73 -11.7537 2.00000 74 -11.7533 2.00000 75 -11.7314 2.00000 76 -11.7312 2.00000 77 -11.4257 2.00000 78 -11.4256 2.00000 79 -11.4001 2.00000 80 -11.3999 2.00000 81 -11.3900 2.00000 82 -11.3897 2.00000 83 -11.3822 2.00000 84 -11.3816 2.00000 85 -11.3544 2.00000 86 -11.3543 2.00000 87 -11.3261 2.00000 88 -11.3260 2.00000 89 -11.3000 2.00000 90 -11.2997 2.00000 91 -11.2985 2.00000 92 -11.2983 2.00000 93 -11.2856 2.00000 94 -11.2855 2.00000 95 -9.5791 2.00000 96 -9.3956 2.00000 97 -9.3703 2.00000 98 -9.2907 2.00000 99 -9.2047 2.00000 100 -9.1082 2.00000 101 -9.0856 2.00000 102 -8.9199 2.00000 103 -8.1292 2.00000 104 -8.1082 2.00000 105 -8.0395 2.00000 106 -7.8962 2.00000 107 -7.8874 2.00000 108 -7.8432 2.00000 109 -7.8182 2.00000 110 -7.7845 2.00000 111 -7.7522 2.00000 112 -7.7418 2.00000 113 -7.7027 2.00000 114 -7.6092 2.00000 115 -7.5950 2.00000 116 -7.5793 2.00000 117 -7.5750 2.00000 118 -7.5541 2.00000 119 -7.4768 2.00000 120 -7.4606 2.00000 121 -7.4407 2.00000 122 -7.3428 2.00000 123 -7.3419 2.00000 124 -7.2466 2.00000 125 -7.2391 2.00000 126 -7.1274 2.00000 127 -7.0548 2.00000 128 -7.0307 2.00000 129 -6.9085 2.00000 130 -6.8755 2.00000 131 -6.8393 2.00000 132 -6.8124 2.00000 133 -6.7355 2.00000 134 -6.7071 2.00000 135 -6.7067 2.00000 136 -6.6955 2.00000 137 -6.5452 2.00000 138 -6.4961 2.00000 139 -6.4860 2.00000 140 -6.4807 2.00000 141 -6.4391 2.00000 142 -6.3271 2.00000 143 -6.3192 2.00000 144 -6.3162 2.00000 145 -6.1128 2.00000 146 -6.0997 2.00000 147 -5.9074 2.00000 148 -5.8890 2.00000 149 -5.5130 2.00000 150 -5.4790 2.00000 151 -5.3424 2.00000 152 -5.3355 2.00000 153 -5.1216 2.00000 154 -5.1184 2.00000 155 -5.0585 2.00000 156 -5.0174 2.00000 157 -4.9183 2.00000 158 -4.9019 2.00000 159 -4.7314 2.00000 160 -4.7160 2.00000 161 -4.7110 2.00000 162 -4.6875 2.00000 163 -4.5987 2.00000 164 -4.5899 2.00000 165 -4.4894 2.00000 166 -4.4600 2.00000 167 -4.4270 2.00000 168 -4.3897 2.00000 169 -3.9553 2.00000 170 -3.9441 2.00000 171 -3.8768 2.00000 172 -3.7687 2.00000 173 -3.7551 2.00000 174 -3.7423 2.00000 175 -3.6567 2.00000 176 -3.6227 2.00000 177 -3.5437 2.00000 178 -3.5015 2.00000 179 -3.4943 2.00000 180 -3.4872 2.00000 181 -3.4813 2.00000 182 -3.3884 2.00000 183 -3.3788 2.00000 184 -3.3699 2.00000 185 -3.3508 2.00000 186 -3.3202 2.00000 187 -3.3194 2.00000 188 -3.2871 2.00000 189 -3.2645 2.00000 190 -3.2428 2.00000 191 -3.2271 2.00000 192 -3.2026 2.00000 193 -3.1939 2.00000 194 -3.1014 2.00000 195 -3.0951 2.00000 196 -3.0859 2.00000 197 -3.0313 2.00000 198 -3.0213 2.00000 199 -2.9512 2.00000 200 -2.9484 2.00000 201 -2.8951 2.00000 202 -2.8888 2.00000 203 -2.8176 2.00000 204 -2.8022 2.00000 205 -2.7829 2.00000 206 -2.7576 2.00000 207 -2.7154 2.00000 208 -2.7046 2.00000 209 -2.5598 2.00000 210 -2.5311 2.00000 211 -2.4679 2.00000 212 -2.4340 2.00000 213 -2.4120 2.00000 214 -2.4068 2.00000 215 -2.3707 2.00000 216 -2.3501 2.00000 217 -2.3300 2.00000 218 -2.2283 2.00000 219 -2.2107 2.00000 220 -2.1512 2.00000 221 -2.1170 2.00000 222 -2.1107 2.00000 223 -2.0622 2.00000 224 -1.9729 2.00000 225 -1.9716 2.00000 226 -1.9657 2.00000 227 -1.9584 2.00000 228 -1.9356 2.00000 229 -1.7046 2.00000 230 -1.6814 2.00000 231 -1.6731 2.00000 232 -1.6727 2.00000 233 -1.6696 2.00000 234 -1.6485 2.00000 235 -1.6085 2.00000 236 -1.5750 2.00000 237 -1.5015 2.00000 238 -1.4556 2.00000 239 -1.4477 2.00000 240 -1.3787 2.00000 241 -1.3603 2.00000 242 -1.3390 2.00000 243 -1.3233 2.00000 244 -1.3097 2.00000 245 -1.2876 2.00000 246 -1.2703 2.00000 247 -1.2655 2.00000 248 -1.2206 2.00000 249 -1.2012 2.00000 250 -1.1799 2.00000 251 -1.1638 2.00000 252 -1.1550 2.00000 253 -1.1432 2.00000 254 -1.1317 2.00000 255 -1.1236 2.00000 256 -1.0838 2.00000 257 -1.0746 2.00000 258 -1.0480 2.00000 259 -1.0372 2.00000 260 -1.0338 2.00000 261 -1.0061 2.00000 262 -1.0053 2.00000 263 -0.9944 2.00000 264 -0.9940 2.00000 265 -0.9882 2.00000 266 -0.9720 2.00000 267 -0.9702 2.00000 268 -0.9524 2.00000 269 -0.9159 2.00000 270 -0.8967 2.00000 271 -0.8687 2.00000 272 -0.8677 2.00000 273 -0.8321 2.00000 274 -0.8288 2.00000 275 -0.7869 2.00000 276 -0.7411 2.00000 277 -0.7249 2.00000 278 -0.6736 2.00000 279 -0.5374 2.00000 280 -0.5281 2.00000 281 5.1543 0.00000 282 5.4574 0.00000 283 5.5207 0.00000 284 5.6033 0.00000 285 6.1262 0.00000 286 6.1895 0.00000 287 6.3605 0.00000 288 6.5004 0.00000 289 6.5182 0.00000 290 6.6519 0.00000 291 6.8341 0.00000 292 6.8574 0.00000 293 6.9581 0.00000 294 7.0928 0.00000 295 7.1078 0.00000 296 7.1332 0.00000 297 7.1712 0.00000 298 7.2547 0.00000 299 7.2750 0.00000 300 7.2923 0.00000 301 7.3906 0.00000 302 7.4164 0.00000 303 7.4296 0.00000 304 7.5632 0.00000 305 7.5761 0.00000 306 7.5979 0.00000 307 7.6500 0.00000 308 7.6692 0.00000 309 7.6875 0.00000 310 7.7231 0.00000 311 7.7888 0.00000 312 7.8255 0.00000 313 7.8263 0.00000 314 7.8656 0.00000 315 7.9037 0.00000 316 7.9374 0.00000 317 7.9588 0.00000 318 7.9741 0.00000 319 8.0364 0.00000 320 8.0555 0.00000 321 8.0977 0.00000 322 8.1596 0.00000 323 8.1940 0.00000 324 8.2021 0.00000 325 8.2318 0.00000 326 8.2476 0.00000 327 8.2860 0.00000 328 8.2939 0.00000 329 8.3451 0.00000 330 8.3739 0.00000 331 8.3987 0.00000 332 8.4055 0.00000 333 8.4188 0.00000 334 8.4977 0.00000 335 8.5275 0.00000 336 8.5664 0.00000 337 8.5901 0.00000 338 8.6028 0.00000 339 8.6168 0.00000 340 8.6861 0.00000 341 8.7083 0.00000 342 8.7486 0.00000 343 8.7886 0.00000 344 8.8272 0.00000 345 8.8428 0.00000 346 8.8696 0.00000 347 8.9014 0.00000 348 8.9135 0.00000 349 8.9246 0.00000 350 8.9575 0.00000 351 8.9976 0.00000 352 9.0229 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2548 2.00000 2 -28.2548 2.00000 3 -27.8926 2.00000 4 -27.8925 2.00000 5 -27.8145 2.00000 6 -27.8145 2.00000 7 -27.8084 2.00000 8 -27.8083 2.00000 9 -23.5785 2.00000 10 -23.5729 2.00000 11 -23.5163 2.00000 12 -23.5104 2.00000 13 -23.2749 2.00000 14 -23.2677 2.00000 15 -23.2134 2.00000 16 -23.2107 2.00000 17 -20.1340 2.00000 18 -20.1006 2.00000 19 -20.0819 2.00000 20 -20.0320 2.00000 21 -19.9534 2.00000 22 -19.9448 2.00000 23 -19.9231 2.00000 24 -19.9168 2.00000 25 -19.8701 2.00000 26 -19.8683 2.00000 27 -19.8261 2.00000 28 -19.8245 2.00000 29 -19.7341 2.00000 30 -19.7314 2.00000 31 -19.7202 2.00000 32 -19.7045 2.00000 33 -19.6934 2.00000 34 -19.6809 2.00000 35 -19.6774 2.00000 36 -19.6520 2.00000 37 -19.4303 2.00000 38 -19.4097 2.00000 39 -19.3966 2.00000 40 -19.3880 2.00000 41 -19.3506 2.00000 42 -19.3331 2.00000 43 -19.3228 2.00000 44 -19.3184 2.00000 45 -19.3002 2.00000 46 -19.2938 2.00000 47 -19.2626 2.00000 48 -19.2281 2.00000 49 -19.2129 2.00000 50 -19.1918 2.00000 51 -19.1196 2.00000 52 -19.1012 2.00000 53 -19.0959 2.00000 54 -19.0837 2.00000 55 -19.0391 2.00000 56 -19.0373 2.00000 57 -19.0351 2.00000 58 -19.0182 2.00000 59 -18.9845 2.00000 60 -18.9627 2.00000 61 -18.9281 2.00000 62 -18.9038 2.00000 63 -13.5503 2.00000 64 -13.5493 2.00000 65 -13.0123 2.00000 66 -13.0081 2.00000 67 -12.9267 2.00000 68 -12.9249 2.00000 69 -12.8786 2.00000 70 -12.8739 2.00000 71 -11.7561 2.00000 72 -11.7538 2.00000 73 -11.7536 2.00000 74 -11.7534 2.00000 75 -11.7315 2.00000 76 -11.7312 2.00000 77 -11.4278 2.00000 78 -11.4227 2.00000 79 -11.4005 2.00000 80 -11.3984 2.00000 81 -11.3935 2.00000 82 -11.3913 2.00000 83 -11.3804 2.00000 84 -11.3801 2.00000 85 -11.3550 2.00000 86 -11.3545 2.00000 87 -11.3287 2.00000 88 -11.3236 2.00000 89 -11.3010 2.00000 90 -11.3003 2.00000 91 -11.2986 2.00000 92 -11.2962 2.00000 93 -11.2872 2.00000 94 -11.2842 2.00000 95 -9.5786 2.00000 96 -9.3952 2.00000 97 -9.3695 2.00000 98 -9.2829 2.00000 99 -9.2084 2.00000 100 -9.1117 2.00000 101 -9.0926 2.00000 102 -8.9149 2.00000 103 -8.1304 2.00000 104 -8.1070 2.00000 105 -8.0402 2.00000 106 -7.9077 2.00000 107 -7.8729 2.00000 108 -7.8481 2.00000 109 -7.8166 2.00000 110 -7.7892 2.00000 111 -7.7776 2.00000 112 -7.7059 2.00000 113 -7.6843 2.00000 114 -7.6434 2.00000 115 -7.6093 2.00000 116 -7.5767 2.00000 117 -7.5678 2.00000 118 -7.5184 2.00000 119 -7.4763 2.00000 120 -7.4660 2.00000 121 -7.4391 2.00000 122 -7.3657 2.00000 123 -7.3378 2.00000 124 -7.2652 2.00000 125 -7.2238 2.00000 126 -7.1183 2.00000 127 -7.0547 2.00000 128 -7.0175 2.00000 129 -6.9099 2.00000 130 -6.8988 2.00000 131 -6.8323 2.00000 132 -6.7778 2.00000 133 -6.7718 2.00000 134 -6.7619 2.00000 135 -6.6921 2.00000 136 -6.6659 2.00000 137 -6.5243 2.00000 138 -6.4941 2.00000 139 -6.4877 2.00000 140 -6.4839 2.00000 141 -6.4383 2.00000 142 -6.3420 2.00000 143 -6.3261 2.00000 144 -6.2983 2.00000 145 -6.1259 2.00000 146 -6.0832 2.00000 147 -5.9013 2.00000 148 -5.9007 2.00000 149 -5.5312 2.00000 150 -5.4215 2.00000 151 -5.3773 2.00000 152 -5.3324 2.00000 153 -5.1411 2.00000 154 -5.1063 2.00000 155 -5.0606 2.00000 156 -5.0102 2.00000 157 -4.9788 2.00000 158 -4.8343 2.00000 159 -4.7300 2.00000 160 -4.7101 2.00000 161 -4.7097 2.00000 162 -4.6953 2.00000 163 -4.6385 2.00000 164 -4.5718 2.00000 165 -4.4827 2.00000 166 -4.4675 2.00000 167 -4.4230 2.00000 168 -4.3950 2.00000 169 -3.9559 2.00000 170 -3.9368 2.00000 171 -3.8917 2.00000 172 -3.7756 2.00000 173 -3.7622 2.00000 174 -3.7159 2.00000 175 -3.6423 2.00000 176 -3.6103 2.00000 177 -3.5312 2.00000 178 -3.5261 2.00000 179 -3.5080 2.00000 180 -3.4868 2.00000 181 -3.4629 2.00000 182 -3.4238 2.00000 183 -3.3861 2.00000 184 -3.3564 2.00000 185 -3.3188 2.00000 186 -3.3145 2.00000 187 -3.3112 2.00000 188 -3.2776 2.00000 189 -3.2694 2.00000 190 -3.2440 2.00000 191 -3.2401 2.00000 192 -3.1987 2.00000 193 -3.1946 2.00000 194 -3.1248 2.00000 195 -3.1114 2.00000 196 -3.0967 2.00000 197 -3.0276 2.00000 198 -2.9978 2.00000 199 -2.9638 2.00000 200 -2.9345 2.00000 201 -2.8846 2.00000 202 -2.8808 2.00000 203 -2.8314 2.00000 204 -2.8062 2.00000 205 -2.7826 2.00000 206 -2.7377 2.00000 207 -2.7118 2.00000 208 -2.6985 2.00000 209 -2.5957 2.00000 210 -2.5137 2.00000 211 -2.4552 2.00000 212 -2.4525 2.00000 213 -2.4106 2.00000 214 -2.3892 2.00000 215 -2.3796 2.00000 216 -2.3509 2.00000 217 -2.3311 2.00000 218 -2.2206 2.00000 219 -2.1987 2.00000 220 -2.1642 2.00000 221 -2.1261 2.00000 222 -2.1198 2.00000 223 -2.0643 2.00000 224 -1.9975 2.00000 225 -1.9642 2.00000 226 -1.9551 2.00000 227 -1.9518 2.00000 228 -1.9506 2.00000 229 -1.7011 2.00000 230 -1.6880 2.00000 231 -1.6695 2.00000 232 -1.6671 2.00000 233 -1.6591 2.00000 234 -1.6515 2.00000 235 -1.6002 2.00000 236 -1.5733 2.00000 237 -1.4897 2.00000 238 -1.4614 2.00000 239 -1.4443 2.00000 240 -1.4101 2.00000 241 -1.3544 2.00000 242 -1.3452 2.00000 243 -1.3330 2.00000 244 -1.3284 2.00000 245 -1.3090 2.00000 246 -1.2842 2.00000 247 -1.2294 2.00000 248 -1.2277 2.00000 249 -1.1814 2.00000 250 -1.1744 2.00000 251 -1.1706 2.00000 252 -1.1521 2.00000 253 -1.1258 2.00000 254 -1.0939 2.00000 255 -1.0922 2.00000 256 -1.0822 2.00000 257 -1.0756 2.00000 258 -1.0742 2.00000 259 -1.0650 2.00000 260 -1.0478 2.00000 261 -1.0202 2.00000 262 -1.0074 2.00000 263 -0.9986 2.00000 264 -0.9933 2.00000 265 -0.9865 2.00000 266 -0.9664 2.00000 267 -0.9489 2.00000 268 -0.9279 2.00000 269 -0.9173 2.00000 270 -0.8963 2.00000 271 -0.8877 2.00000 272 -0.8664 2.00000 273 -0.8322 2.00000 274 -0.8266 2.00000 275 -0.7999 2.00000 276 -0.7501 2.00000 277 -0.7189 2.00000 278 -0.6811 2.00000 279 -0.5280 2.00000 280 -0.5266 2.00000 281 5.2428 0.00000 282 5.4714 0.00000 283 5.6804 0.00000 284 5.7146 0.00000 285 5.7928 0.00000 286 5.9371 0.00000 287 6.1048 0.00000 288 6.4368 0.00000 289 6.7409 0.00000 290 6.7639 0.00000 291 6.9059 0.00000 292 7.0082 0.00000 293 7.0156 0.00000 294 7.0758 0.00000 295 7.1068 0.00000 296 7.1595 0.00000 297 7.1878 0.00000 298 7.2160 0.00000 299 7.2594 0.00000 300 7.3528 0.00000 301 7.3997 0.00000 302 7.4831 0.00000 303 7.5293 0.00000 304 7.5342 0.00000 305 7.5535 0.00000 306 7.6265 0.00000 307 7.6618 0.00000 308 7.6727 0.00000 309 7.6821 0.00000 310 7.7740 0.00000 311 7.7834 0.00000 312 7.8024 0.00000 313 7.8073 0.00000 314 7.8739 0.00000 315 7.8957 0.00000 316 7.9203 0.00000 317 7.9577 0.00000 318 7.9799 0.00000 319 8.0126 0.00000 320 8.0367 0.00000 321 8.0611 0.00000 322 8.0945 0.00000 323 8.1261 0.00000 324 8.1803 0.00000 325 8.1888 0.00000 326 8.2181 0.00000 327 8.2323 0.00000 328 8.3011 0.00000 329 8.3561 0.00000 330 8.3900 0.00000 331 8.3944 0.00000 332 8.4354 0.00000 333 8.4789 0.00000 334 8.5194 0.00000 335 8.5260 0.00000 336 8.5640 0.00000 337 8.6047 0.00000 338 8.6100 0.00000 339 8.6204 0.00000 340 8.6284 0.00000 341 8.6883 0.00000 342 8.7038 0.00000 343 8.7195 0.00000 344 8.8112 0.00000 345 8.8137 0.00000 346 8.9069 0.00000 347 8.9268 0.00000 348 8.9514 0.00000 349 8.9874 0.00000 350 8.9944 0.00000 351 9.0144 0.00000 352 9.0253 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.090 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.090 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.798 -0.000 -0.000 -16.549 -0.000 -0.000 -0.001 -0.001 -0.000 -16.800 0.000 -0.000 -16.551 0.000 -0.001 -0.001 -0.000 0.000 -16.798 -0.000 0.000 -16.550 -0.000 -0.000 -16.549 -0.000 -0.000 -16.298 -0.000 -0.000 -0.001 -0.001 -0.000 -16.551 0.000 -0.000 -16.299 0.000 -0.001 -0.001 -0.000 0.000 -16.550 -0.000 0.000 -16.298 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.013 -0.020 0.000 0.013 0.020 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.070 0.005 0.000 -0.061 0.006 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.178 0.000 0.000 -1.179 0.000 0.000 0.030 0.006 0.000 0.000 0.000 -0.013 0.070 0.000 3.046 -0.049 0.000 -1.075 0.048 0.000 0.000 0.029 -0.014 -0.005 -0.020 0.005 0.000 -0.049 3.236 0.000 0.048 -1.241 0.000 0.000 -0.016 -0.010 -0.011 0.000 0.000 -1.179 0.000 0.000 1.192 0.000 0.000 -0.024 -0.005 0.000 0.000 0.000 0.013 -0.061 0.000 -1.075 0.048 0.000 1.113 -0.047 0.000 0.000 -0.023 0.014 0.004 0.020 0.006 0.000 0.048 -1.241 0.000 -0.047 1.258 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.005 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.029 -0.016 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.014 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908254 Edisp (eV): -12.29990 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.97098 1126.97098 1126.97098 Ewald -5130.98191 -8221.81510 -7130.69022 0.00000 -0.00013 383.86832 Hartree 6067.77341 3982.10620 4421.83990 -0.00000 -0.00000 268.30787 E(xc) -2508.46964 -2513.27309 -2509.53186 0.00003 0.00000 1.11451 Local -9189.59927 -4236.40056 -5547.79833 0.00026 0.00003 -635.18147 n-local -683.44825 -693.02988 -683.03532 0.00273 -0.00307 -2.31322 augment 156.70624 170.68663 155.60337 -0.00032 0.00009 -0.40900 Kinetic 10175.14748 10399.68003 10180.40631 0.06531 -0.00079 -15.84646 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99419 -15.00456 -13.64374 0.00000 -0.00000 0.44645 ------------------------------------------------------------------------------------- Total 0.10485 -0.07934 0.12110 0.00000 0.00000 -0.01299 in kB 0.10963 -0.08296 0.12663 0.00000 0.00000 -0.01359 external pressure = 0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.19 direct lattice vectors reciprocal lattice vectors 19.913488573 0.000000000 -0.222562050 0.050271541 -0.062238176 0.004860458 9.956744286 8.033654409 -0.111281025 0.000000000 0.124476353 0.000000000 -0.926993063 0.000000000 9.587855183 0.001166949 0.000000000 0.104411439 length of vectors 19.914732260 12.794090175 9.632563685 0.080152620 0.124476353 0.104417960 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 -.218E-06 0.546E+02 0.125E+03 -.103E-04 -.550E+02 0.449E+00 0.000E+00 0.372E+00 0.414E-04 0.113E-06 0.118E-02 0.126E+03 0.218E-06 -.546E+02 -.125E+03 0.103E-04 0.550E+02 -.449E+00 0.000E+00 -.372E+00 -.414E-04 -.113E-06 -.118E-02 -.140E+03 -.232E-05 0.603E+02 0.140E+03 0.195E-04 -.606E+02 0.599E+00 0.847E-21 0.274E+00 0.209E-02 -.102E-06 0.108E-02 0.140E+03 0.232E-05 -.603E+02 -.140E+03 -.195E-04 0.606E+02 -.599E+00 -.847E-21 -.274E+00 -.209E-02 0.102E-06 -.108E-02 -.356E+02 -.747E+02 -.640E+02 0.350E+02 0.742E+02 0.645E+02 0.547E+00 0.540E+00 -.392E+00 -.296E-03 0.913E-03 -.174E-02 0.356E+02 -.747E+02 0.640E+02 -.350E+02 0.742E+02 -.645E+02 -.547E+00 0.540E+00 0.392E+00 0.296E-03 0.913E-03 0.174E-02 0.356E+02 0.747E+02 0.640E+02 -.350E+02 -.742E+02 -.645E+02 -.547E+00 -.540E+00 0.392E+00 0.296E-03 -.913E-03 0.174E-02 -.356E+02 0.747E+02 -.640E+02 0.350E+02 -.742E+02 0.645E+02 0.547E+00 -.540E+00 -.392E+00 -.296E-03 -.913E-03 -.174E-02 -.803E-12 -.125E-13 -.220E-11 0.312E-12 0.330E-12 -.616E-13 -.679E-25 0.000E+00 0.258E-25 -.134E-12 -.852E-12 -.414E-12 -.225E-15 0.315E-13 0.486E-13 0.223E-12 -.293E-12 -.968E-13 0.646E-26 0.000E+00 0.000E+00 0.113E-11 0.317E-12 0.153E-11 -.160E-13 -.267E-13 -.301E-14 0.344E-13 0.396E-13 -.220E-13 0.775E-25 0.000E+00 0.000E+00 -.178E-12 -.148E-12 -.238E-11 0.106E-11 0.318E-11 0.228E-11 -.253E-11 -.429E-11 -.466E-11 -.775E-25 0.000E+00 0.000E+00 0.628E-12 -.258E-12 -.225E-11 -.130E+01 0.532E+00 0.141E+01 0.129E+01 -.365E+00 -.177E+01 0.346E-01 -.143E+00 0.358E+00 0.514E-03 -.317E-03 0.957E-03 0.130E+01 0.532E+00 -.141E+01 -.129E+01 -.365E+00 0.177E+01 -.346E-01 -.143E+00 -.358E+00 -.514E-03 -.317E-03 -.957E-03 0.130E+01 -.532E+00 -.141E+01 -.129E+01 0.365E+00 0.177E+01 -.346E-01 0.143E+00 -.358E+00 -.514E-03 0.317E-03 -.957E-03 -.130E+01 -.532E+00 0.141E+01 0.129E+01 0.365E+00 -.177E+01 0.346E-01 0.143E+00 0.358E+00 0.514E-03 0.317E-03 0.957E-03 -.536E+02 0.471E+01 -.553E+01 0.527E+02 -.666E+01 0.609E+01 0.899E+00 0.196E+01 -.588E+00 -.234E-02 -.303E-02 0.334E-03 0.536E+02 0.471E+01 0.553E+01 -.527E+02 -.666E+01 -.609E+01 -.899E+00 0.196E+01 0.588E+00 0.234E-02 -.303E-02 -.334E-03 0.536E+02 -.471E+01 0.553E+01 -.527E+02 0.666E+01 -.609E+01 -.899E+00 -.196E+01 0.588E+00 0.234E-02 0.303E-02 -.334E-03 -.536E+02 -.471E+01 -.553E+01 0.527E+02 0.666E+01 0.609E+01 0.899E+00 -.196E+01 -.588E+00 -.234E-02 0.303E-02 0.334E-03 0.519E+02 -.436E+01 0.124E+02 -.545E+02 0.588E+01 -.123E+02 0.253E+01 -.151E+01 -.443E-01 -.105E-02 0.208E-02 -.591E-02 -.519E+02 -.436E+01 -.124E+02 0.545E+02 0.588E+01 0.123E+02 -.253E+01 -.151E+01 0.443E-01 0.105E-02 0.208E-02 0.591E-02 -.519E+02 0.436E+01 -.124E+02 0.545E+02 -.588E+01 0.123E+02 -.253E+01 0.151E+01 0.443E-01 0.105E-02 -.208E-02 0.591E-02 0.519E+02 0.436E+01 0.124E+02 -.545E+02 -.588E+01 -.123E+02 0.253E+01 0.151E+01 -.443E-01 -.105E-02 -.208E-02 -.591E-02 0.124E+02 -.205E-06 -.559E+02 -.128E+02 0.105E-04 0.561E+02 0.383E+00 0.271E-19 -.238E+00 -.382E-03 -.783E-07 0.281E-02 -.124E+02 0.205E-06 0.559E+02 0.128E+02 -.105E-04 -.561E+02 -.383E+00 -.271E-19 0.238E+00 0.382E-03 0.783E-07 -.281E-02 0.371E+02 -.132E-06 0.754E+02 -.377E+02 0.775E-05 -.758E+02 0.600E+00 -.542E-19 0.438E+00 -.120E-02 -.801E-07 -.750E-04 -.371E+02 0.132E-06 -.754E+02 0.377E+02 -.775E-05 0.758E+02 -.600E+00 0.542E-19 -.438E+00 0.120E-02 0.801E-07 0.750E-04 0.214E+02 -.823E+02 0.310E+02 -.216E+02 0.825E+02 -.315E+02 0.228E+00 -.161E+00 0.398E+00 0.692E-05 -.346E-03 -.621E-05 -.214E+02 -.823E+02 -.310E+02 0.216E+02 0.825E+02 0.315E+02 -.228E+00 -.161E+00 -.398E+00 -.694E-05 -.346E-03 0.618E-05 -.214E+02 0.823E+02 -.310E+02 0.216E+02 -.825E+02 0.315E+02 -.228E+00 0.161E+00 -.398E+00 -.692E-05 0.346E-03 0.621E-05 0.214E+02 0.823E+02 0.310E+02 -.216E+02 -.825E+02 -.315E+02 0.228E+00 0.161E+00 0.398E+00 0.694E-05 0.346E-03 -.618E-05 0.241E+02 -.228E+03 0.997E+02 -.341E+02 0.264E+03 -.120E+03 0.100E+02 -.353E+02 0.202E+02 0.185E-02 -.289E-02 0.857E-03 -.241E+02 -.228E+03 -.997E+02 0.341E+02 0.264E+03 0.120E+03 -.100E+02 -.353E+02 -.202E+02 -.185E-02 -.289E-02 -.857E-03 -.241E+02 0.228E+03 -.997E+02 0.341E+02 -.264E+03 0.120E+03 -.100E+02 0.353E+02 -.202E+02 -.185E-02 0.289E-02 -.857E-03 0.241E+02 0.228E+03 0.997E+02 -.341E+02 -.264E+03 -.120E+03 0.100E+02 0.353E+02 0.202E+02 0.185E-02 0.289E-02 0.857E-03 0.108E+02 0.236E+03 0.113E+03 -.196E+02 -.272E+03 -.135E+03 0.880E+01 0.359E+02 0.223E+02 -.371E-03 -.318E-02 0.435E-03 -.108E+02 0.236E+03 -.113E+03 0.196E+02 -.272E+03 0.135E+03 -.880E+01 0.359E+02 -.223E+02 0.371E-03 -.319E-02 -.435E-03 -.108E+02 -.236E+03 -.113E+03 0.196E+02 0.272E+03 0.135E+03 -.880E+01 -.359E+02 -.223E+02 0.371E-03 0.318E-02 -.435E-03 0.108E+02 -.236E+03 0.113E+03 -.196E+02 0.272E+03 -.135E+03 0.880E+01 -.359E+02 0.223E+02 -.371E-03 0.319E-02 0.435E-03 0.357E+02 0.144E+02 -.235E+03 -.498E+02 -.164E+02 0.276E+03 0.142E+02 0.199E+01 -.411E+02 0.279E-03 -.242E-02 -.565E-03 -.357E+02 0.144E+02 0.235E+03 0.498E+02 -.164E+02 -.276E+03 -.142E+02 0.199E+01 0.411E+02 -.279E-03 -.242E-02 0.565E-03 -.357E+02 -.144E+02 0.235E+03 0.498E+02 0.164E+02 -.276E+03 -.142E+02 -.199E+01 0.411E+02 -.279E-03 0.242E-02 0.565E-03 0.357E+02 -.144E+02 -.235E+03 -.498E+02 0.164E+02 0.276E+03 0.142E+02 -.199E+01 -.411E+02 0.279E-03 0.242E-02 -.565E-03 -.121E+02 -.204E+03 0.985E+02 0.370E+01 0.238E+03 -.115E+03 0.842E+01 -.340E+02 0.162E+02 -.261E-03 -.169E-02 0.181E-02 0.121E+02 -.204E+03 -.985E+02 -.370E+01 0.238E+03 0.115E+03 -.842E+01 -.340E+02 -.162E+02 0.261E-03 -.169E-02 -.181E-02 0.121E+02 0.204E+03 -.985E+02 -.370E+01 -.238E+03 0.115E+03 -.842E+01 0.340E+02 -.162E+02 0.261E-03 0.169E-02 -.181E-02 -.121E+02 0.204E+03 0.985E+02 0.370E+01 -.238E+03 -.115E+03 0.842E+01 0.340E+02 0.162E+02 -.261E-03 0.169E-02 0.181E-02 0.697E+01 0.195E+03 0.103E+03 -.173E+02 -.227E+03 -.119E+03 0.104E+02 0.322E+02 0.161E+02 0.204E-02 0.626E-02 0.203E-02 -.697E+01 0.195E+03 -.103E+03 0.173E+02 -.227E+03 0.119E+03 -.104E+02 0.322E+02 -.161E+02 -.204E-02 0.626E-02 -.203E-02 -.697E+01 -.195E+03 -.103E+03 0.173E+02 0.227E+03 0.119E+03 -.104E+02 -.322E+02 -.161E+02 -.204E-02 -.626E-02 -.203E-02 0.697E+01 -.195E+03 0.103E+03 -.173E+02 0.227E+03 -.119E+03 0.104E+02 -.322E+02 0.161E+02 0.204E-02 -.626E-02 0.203E-02 0.252E+02 -.134E+02 -.225E+03 -.378E+02 0.150E+02 0.263E+03 0.126E+02 -.166E+01 -.388E+02 0.869E-03 0.102E-03 0.276E-02 -.252E+02 -.134E+02 0.225E+03 0.378E+02 0.150E+02 -.263E+03 -.126E+02 -.166E+01 0.388E+02 -.869E-03 0.102E-03 -.276E-02 -.252E+02 0.134E+02 0.225E+03 0.378E+02 -.150E+02 -.263E+03 -.126E+02 0.166E+01 0.388E+02 -.869E-03 -.102E-03 -.276E-02 0.252E+02 0.134E+02 -.225E+03 -.378E+02 -.150E+02 0.263E+03 0.126E+02 0.166E+01 -.388E+02 0.869E-03 -.102E-03 0.276E-02 -.247E+03 -.468E+02 -.122E+02 0.288E+03 0.532E+02 0.162E+02 -.404E+02 -.629E+01 -.398E+01 -.131E-02 -.856E-03 0.153E-02 0.247E+03 -.468E+02 0.122E+02 -.288E+03 0.532E+02 -.162E+02 0.404E+02 -.629E+01 0.398E+01 0.131E-02 -.856E-03 -.153E-02 0.247E+03 0.468E+02 0.122E+02 -.288E+03 -.532E+02 -.162E+02 0.404E+02 0.629E+01 0.398E+01 0.131E-02 0.856E-03 -.153E-02 -.247E+03 0.468E+02 -.122E+02 0.288E+03 -.532E+02 0.162E+02 -.404E+02 0.629E+01 -.398E+01 -.131E-02 0.856E-03 0.153E-02 -.279E+03 0.169E+02 -.240E+01 0.326E+03 -.185E+02 0.344E+01 -.469E+02 0.163E+01 -.107E+01 -.177E-02 0.478E-03 0.818E-03 0.279E+03 0.169E+02 0.240E+01 -.326E+03 -.185E+02 -.344E+01 0.469E+02 0.163E+01 0.107E+01 0.177E-02 0.478E-03 -.818E-03 0.279E+03 -.169E+02 0.240E+01 -.326E+03 0.185E+02 -.344E+01 0.469E+02 -.163E+01 0.107E+01 0.177E-02 -.478E-03 -.818E-03 -.279E+03 -.169E+02 -.240E+01 0.326E+03 0.185E+02 0.344E+01 -.469E+02 -.163E+01 -.107E+01 -.177E-02 -.478E-03 0.818E-03 -.131E+02 0.670E-05 -.124E+03 -.690E+00 0.207E-05 0.915E+02 0.138E+02 0.000E+00 0.325E+02 0.263E-02 0.136E-06 0.327E-02 0.131E+02 -.670E-05 0.124E+03 0.690E+00 -.207E-05 -.915E+02 -.138E+02 0.000E+00 -.325E+02 -.263E-02 -.136E-06 -.327E-02 0.722E+00 0.349E-05 -.110E+03 -.493E+01 -.391E-06 0.775E+02 0.422E+01 0.000E+00 0.329E+02 0.165E-02 -.161E-07 -.780E-03 -.722E+00 -.349E-05 0.110E+03 0.493E+01 0.391E-06 -.775E+02 -.422E+01 0.000E+00 -.329E+02 -.165E-02 0.161E-07 0.780E-03 0.268E+02 0.534E+02 -.794E+00 -.316E+02 -.215E+02 -.944E+01 0.488E+01 -.320E+02 0.103E+02 -.129E-02 0.127E-02 -.880E-03 -.268E+02 0.534E+02 0.794E+00 0.316E+02 -.215E+02 0.944E+01 -.488E+01 -.320E+02 -.103E+02 0.129E-02 0.127E-02 0.880E-03 -.268E+02 -.534E+02 0.794E+00 0.316E+02 0.215E+02 0.944E+01 -.488E+01 0.320E+02 -.103E+02 0.129E-02 -.127E-02 0.880E-03 0.268E+02 -.534E+02 -.794E+00 -.316E+02 0.215E+02 -.944E+01 0.488E+01 0.320E+02 0.103E+02 -.129E-02 -.127E-02 -.880E-03 0.189E+02 -.107E+03 0.157E+03 -.536E+02 0.997E+02 -.176E+03 0.347E+02 0.687E+01 0.188E+02 0.252E-03 -.227E-02 0.279E-02 -.189E+02 -.107E+03 -.157E+03 0.536E+02 0.997E+02 0.176E+03 -.347E+02 0.687E+01 -.188E+02 -.253E-03 -.227E-02 -.279E-02 -.189E+02 0.107E+03 -.157E+03 0.536E+02 -.997E+02 0.176E+03 -.347E+02 -.687E+01 -.188E+02 -.252E-03 0.227E-02 -.279E-02 0.189E+02 0.107E+03 0.157E+03 -.536E+02 -.997E+02 -.176E+03 0.347E+02 -.687E+01 0.188E+02 0.253E-03 0.227E-02 0.279E-02 0.234E+02 0.104E+03 0.119E+03 -.605E+02 -.920E+02 -.122E+03 0.371E+02 -.119E+02 0.309E+01 -.164E-02 0.174E-02 -.261E-02 -.234E+02 0.104E+03 -.119E+03 0.605E+02 -.920E+02 0.122E+03 -.371E+02 -.119E+02 -.309E+01 0.164E-02 0.174E-02 0.261E-02 -.234E+02 -.104E+03 -.119E+03 0.605E+02 0.920E+02 0.122E+03 -.371E+02 0.119E+02 -.309E+01 0.164E-02 -.174E-02 0.261E-02 0.234E+02 -.104E+03 0.119E+03 -.605E+02 0.920E+02 -.122E+03 0.371E+02 0.119E+02 0.309E+01 -.164E-02 -.174E-02 -.261E-02 -.160E+02 0.354E+02 -.287E+02 0.374E+02 -.134E+02 0.419E+02 -.214E+02 -.220E+02 -.132E+02 -.107E-02 -.941E-04 -.160E-03 0.160E+02 0.354E+02 0.287E+02 -.374E+02 -.134E+02 -.419E+02 0.214E+02 -.220E+02 0.132E+02 0.107E-02 -.941E-04 0.160E-03 0.160E+02 -.354E+02 0.287E+02 -.374E+02 0.134E+02 -.419E+02 0.214E+02 0.220E+02 0.132E+02 0.107E-02 0.941E-04 0.160E-03 -.160E+02 -.354E+02 -.287E+02 0.374E+02 0.134E+02 0.419E+02 -.214E+02 0.220E+02 -.132E+02 -.107E-02 0.941E-04 -.160E-03 0.338E+02 -.413E-05 -.528E+02 -.621E+02 -.125E-05 0.299E+02 0.283E+02 0.000E+00 0.229E+02 -.131E-03 0.295E-07 -.133E-02 -.338E+02 0.413E-05 0.528E+02 0.621E+02 0.125E-05 -.299E+02 -.283E+02 0.000E+00 -.229E+02 0.131E-03 -.295E-07 0.133E-02 -.735E+02 0.981E-06 -.377E+02 0.814E+02 0.438E-07 0.392E+02 -.789E+01 0.000E+00 -.148E+01 -.317E-04 -.302E-07 0.381E-03 0.735E+02 -.981E-06 0.377E+02 -.814E+02 -.438E-07 -.392E+02 0.789E+01 0.000E+00 0.148E+01 0.317E-04 0.302E-07 -.381E-03 0.316E+02 0.715E-06 -.942E+02 -.356E+02 0.458E-06 0.102E+03 0.407E+01 -.424E-21 -.744E+01 0.701E-03 -.529E-08 0.364E-04 -.316E+02 -.715E-06 0.942E+02 0.356E+02 -.458E-06 -.102E+03 -.407E+01 0.424E-21 0.744E+01 -.701E-03 0.529E-08 -.364E-04 -.533E+02 0.792E-07 -.391E+02 0.600E+02 0.370E-07 0.419E+02 -.678E+01 0.000E+00 -.280E+01 0.982E-03 0.824E-08 0.357E-03 0.533E+02 -.792E-07 0.391E+02 -.600E+02 -.370E-07 -.419E+02 0.678E+01 0.000E+00 0.280E+01 -.982E-03 -.824E-08 -.357E-03 0.482E+02 -.449E-07 -.900E+02 -.534E+02 0.150E-06 0.967E+02 0.519E+01 0.000E+00 -.666E+01 0.116E-03 0.401E-08 0.993E-04 -.482E+02 0.449E-07 0.900E+02 0.534E+02 -.150E-06 -.967E+02 -.519E+01 0.000E+00 0.666E+01 -.116E-03 -.401E-08 -.993E-04 -.359E+02 0.272E+02 -.490E+02 0.403E+02 -.292E+02 0.542E+02 -.437E+01 0.190E+01 -.518E+01 0.132E-03 0.114E-03 0.114E-03 0.359E+02 0.272E+02 0.490E+02 -.403E+02 -.292E+02 -.542E+02 0.437E+01 0.190E+01 0.518E+01 -.132E-03 0.114E-03 -.114E-03 0.359E+02 -.272E+02 0.490E+02 -.403E+02 0.292E+02 -.542E+02 0.437E+01 -.190E+01 0.518E+01 -.132E-03 -.114E-03 -.114E-03 -.359E+02 -.272E+02 -.490E+02 0.403E+02 0.292E+02 0.542E+02 -.437E+01 -.190E+01 -.518E+01 0.132E-03 -.114E-03 0.114E-03 0.417E+02 0.655E+02 0.190E+02 -.458E+02 -.717E+02 -.208E+02 0.417E+01 0.614E+01 0.181E+01 -.401E-03 0.140E-04 -.395E-03 -.417E+02 0.655E+02 -.190E+02 0.458E+02 -.717E+02 0.208E+02 -.417E+01 0.614E+01 -.181E+01 0.401E-03 0.140E-04 0.395E-03 -.417E+02 -.655E+02 -.190E+02 0.458E+02 0.717E+02 0.208E+02 -.417E+01 -.614E+01 -.181E+01 0.401E-03 -.140E-04 0.395E-03 0.417E+02 -.655E+02 0.190E+02 -.458E+02 0.717E+02 -.208E+02 0.417E+01 -.614E+01 0.181E+01 -.401E-03 -.140E-04 -.395E-03 -.630E+02 -.190E+02 0.461E+02 0.700E+02 0.188E+02 -.496E+02 -.700E+01 0.277E+00 0.348E+01 0.274E-03 -.357E-03 0.136E-03 0.630E+02 -.190E+02 -.461E+02 -.700E+02 0.188E+02 0.496E+02 0.700E+01 0.277E+00 -.348E+01 -.274E-03 -.357E-03 -.136E-03 0.630E+02 0.190E+02 -.461E+02 -.700E+02 -.188E+02 0.496E+02 0.700E+01 -.277E+00 -.348E+01 -.274E-03 0.357E-03 -.136E-03 -.630E+02 0.190E+02 0.461E+02 0.700E+02 -.188E+02 -.496E+02 -.700E+01 -.277E+00 0.348E+01 0.274E-03 0.357E-03 0.136E-03 -.179E+02 -.455E+02 -.243E+02 0.190E+02 0.490E+02 0.312E+02 -.116E+01 -.354E+01 -.692E+01 -.125E-04 -.346E-03 0.410E-03 0.179E+02 -.455E+02 0.243E+02 -.190E+02 0.490E+02 -.312E+02 0.116E+01 -.354E+01 0.692E+01 0.125E-04 -.346E-03 -.410E-03 0.179E+02 0.455E+02 0.243E+02 -.190E+02 -.490E+02 -.312E+02 0.116E+01 0.354E+01 0.692E+01 0.125E-04 0.346E-03 -.410E-03 -.179E+02 0.455E+02 -.243E+02 0.190E+02 -.490E+02 0.312E+02 -.116E+01 0.354E+01 -.692E+01 -.125E-04 0.346E-03 0.410E-03 -.525E+02 0.264E+02 0.662E+02 0.581E+02 -.268E+02 -.724E+02 -.558E+01 0.314E+00 0.627E+01 -.353E-04 0.235E-03 -.396E-03 0.525E+02 0.264E+02 -.662E+02 -.581E+02 -.268E+02 0.724E+02 0.558E+01 0.314E+00 -.627E+01 0.353E-04 0.235E-03 0.396E-03 0.525E+02 -.264E+02 -.662E+02 -.581E+02 0.268E+02 0.724E+02 0.558E+01 -.314E+00 -.627E+01 0.353E-04 -.235E-03 0.396E-03 -.525E+02 -.264E+02 0.662E+02 0.581E+02 0.268E+02 -.724E+02 -.558E+01 -.314E+00 0.627E+01 -.353E-04 -.235E-03 -.396E-03 -.320E+02 0.499E+02 -.230E+02 0.348E+02 -.539E+02 0.293E+02 -.280E+01 0.398E+01 -.632E+01 -.238E-03 0.232E-03 -.486E-03 0.320E+02 0.499E+02 0.230E+02 -.348E+02 -.539E+02 -.293E+02 0.280E+01 0.398E+01 0.632E+01 0.238E-03 0.232E-03 0.486E-03 0.320E+02 -.499E+02 0.230E+02 -.348E+02 0.539E+02 -.293E+02 0.280E+01 -.398E+01 0.632E+01 0.238E-03 -.232E-03 0.486E-03 -.320E+02 -.499E+02 -.230E+02 0.348E+02 0.539E+02 0.293E+02 -.280E+01 -.398E+01 -.632E+01 -.238E-03 -.232E-03 -.486E-03 -.289E+01 0.802E+02 -.271E+01 0.362E+01 -.879E+02 0.208E+01 -.769E+00 0.767E+01 0.622E+00 -.190E-03 0.237E-03 -.931E-05 0.289E+01 0.802E+02 0.271E+01 -.362E+01 -.879E+02 -.208E+01 0.769E+00 0.767E+01 -.622E+00 0.190E-03 0.237E-03 0.931E-05 0.289E+01 -.802E+02 0.271E+01 -.362E+01 0.879E+02 -.208E+01 0.769E+00 -.767E+01 -.622E+00 0.190E-03 -.237E-03 0.931E-05 -.289E+01 -.802E+02 -.271E+01 0.362E+01 0.879E+02 0.208E+01 -.769E+00 -.767E+01 0.622E+00 -.190E-03 -.237E-03 -.931E-05 0.467E+02 -.104E+02 0.215E+02 -.535E+02 0.121E+02 -.253E+02 0.676E+01 -.179E+01 0.383E+01 -.273E-03 -.120E-03 -.180E-04 -.467E+02 -.104E+02 -.215E+02 0.535E+02 0.121E+02 0.253E+02 -.676E+01 -.179E+01 -.383E+01 0.273E-03 -.120E-03 0.180E-04 -.467E+02 0.104E+02 -.215E+02 0.535E+02 -.121E+02 0.253E+02 -.676E+01 0.179E+01 -.383E+01 0.273E-03 0.120E-03 0.180E-04 0.467E+02 0.104E+02 0.215E+02 -.535E+02 -.121E+02 -.253E+02 0.676E+01 0.179E+01 0.383E+01 -.273E-03 0.120E-03 -.180E-04 -.593E+02 -.892E-06 0.160E+02 0.664E+02 -.129E-05 -.185E+02 -.705E+01 0.847E-21 0.250E+01 -.958E-03 0.141E-07 0.190E-03 0.593E+02 0.892E-06 -.160E+02 -.664E+02 0.129E-05 0.185E+02 0.705E+01 -.847E-21 -.250E+01 0.958E-03 -.141E-07 -.190E-03 0.134E+02 -.162E-07 -.803E+02 -.138E+02 -.117E-06 0.885E+02 0.426E+00 -.424E-21 -.814E+01 0.564E-04 0.861E-08 -.103E-02 -.134E+02 0.162E-07 0.803E+02 0.138E+02 0.117E-06 -.885E+02 -.426E+00 0.424E-21 0.814E+01 -.564E-04 -.861E-08 0.103E-02 ----------------------------------------------------------------------------------------------- 0.701E-11 0.110E-09 -.444E-09 0.464E-12 0.889E-13 0.512E-12 0.204E-13 0.000E+00 0.711E-14 0.975E-11 -.362E-10 0.353E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43655 -0.00000 3.86754 0.001705 -0.000000 -0.003324 5.54995 -0.00000 5.49775 -0.001705 -0.000000 0.003324 2.93917 -0.00000 8.90461 -0.003465 -0.000000 0.004718 16.04733 -0.00000 0.46069 0.003465 -0.000000 -0.004718 23.02193 4.93784 7.80327 0.002984 0.001686 -0.007269 15.87805 4.93784 1.33946 -0.002984 0.001686 0.007269 5.92131 3.09582 1.45074 -0.002984 -0.001686 0.007269 13.06519 3.09582 7.91455 0.002984 -0.001686 -0.007269 9.49325 -0.00000 4.68265 -0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51488 4.01683 4.73829 -0.000000 -0.000000 0.000000 14.47162 4.01683 4.62701 -0.000000 -0.000000 0.000000 19.71649 4.01840 2.14119 0.015500 0.003106 0.004435 19.18349 4.01840 7.00154 -0.015500 0.003106 -0.004435 9.22675 4.01526 7.11282 -0.015500 -0.003106 -0.004435 9.75975 4.01526 2.25247 0.015500 -0.003106 0.004435 21.34647 5.27865 4.72165 -0.012596 -0.004360 -0.001286 17.55352 5.27865 4.42108 0.012596 -0.004360 0.001286 7.59677 2.75500 4.53236 0.012596 0.004360 0.001286 11.38972 2.75500 4.83293 -0.012596 0.004360 -0.001286 17.05524 2.75417 9.27205 0.009358 0.008221 -0.011645 21.84474 2.75417 -0.12932 -0.009358 0.008221 0.011645 11.88800 5.27949 -0.01804 -0.009358 -0.008221 0.011645 7.09850 5.27949 9.38333 0.009358 -0.008221 -0.011645 3.90258 -0.00000 2.57047 -0.000032 -0.000000 0.002508 15.08391 -0.00000 6.79482 0.000032 -0.000000 -0.002508 2.27623 -0.00000 5.81882 -0.008993 -0.000000 0.000965 16.71027 -0.00000 3.54647 0.008993 -0.000000 -0.000965 23.43716 6.23985 1.01377 -0.001532 0.003971 -0.003949 15.46283 6.23985 8.12896 0.001532 0.003971 0.003949 5.50608 1.79380 8.24024 0.001532 -0.003971 0.003949 13.48041 1.79380 1.12505 -0.001532 -0.003971 -0.003949 20.45372 3.86574 8.58678 0.005198 -0.012609 0.009335 18.44627 3.86574 0.55595 -0.005198 -0.012609 -0.009335 8.48952 4.16791 0.66723 -0.005198 0.012609 -0.009335 10.49697 4.16791 8.69806 0.005198 0.012609 0.009335 20.93659 4.17200 3.82846 -0.004143 -0.001465 -0.001163 17.96340 4.17200 5.31427 0.004143 -0.001465 0.001163 8.00665 3.86165 5.42555 0.004143 0.001465 0.001163 10.97984 3.86165 3.93974 -0.004143 0.001465 -0.001163 20.76864 5.09115 6.06698 -0.013285 0.000537 0.002986 18.13134 5.09115 3.07575 0.013285 0.000537 -0.002986 8.17460 2.94250 3.18703 0.013285 -0.000537 -0.002986 10.81189 2.94250 6.17826 -0.013285 -0.000537 0.002986 20.90146 6.59351 4.13595 0.001324 0.006918 -0.005993 17.99852 6.59351 5.00678 -0.001324 0.006918 0.005993 8.04178 1.44015 5.11806 -0.001324 -0.006918 0.005993 10.94472 1.44015 4.24723 0.001324 -0.006918 -0.005993 20.40156 1.45229 8.88411 0.002938 0.008704 0.007899 18.49843 1.45229 0.25862 -0.002938 0.008704 -0.007899 8.54168 6.58136 0.36990 -0.002938 -0.008704 -0.007899 10.44481 6.58136 8.99539 0.002938 -0.008704 0.007899 21.30814 2.95631 1.24860 0.002379 0.001324 -0.004991 17.59185 2.95631 7.89413 -0.002379 0.001324 0.004991 7.63510 5.07734 8.00541 -0.002379 -0.001324 0.004991 11.35139 5.07734 1.35988 0.002379 -0.001324 -0.004991 22.83335 5.34850 4.82308 0.012258 0.006440 -0.011790 16.06664 5.34850 4.31965 -0.012258 0.006440 0.011790 6.10989 2.68516 4.43093 -0.012258 -0.006440 0.011790 12.87660 2.68516 4.93436 0.012258 -0.006440 -0.011790 3.40153 2.69927 0.11271 0.000176 -0.002404 0.001810 15.58496 2.69927 9.25258 -0.000176 -0.002404 -0.001810 25.54171 5.33438 9.14130 -0.000176 0.002404 -0.001810 13.35828 5.33438 0.00143 0.000176 0.002404 0.001810 0.73205 -0.00000 1.93952 -0.004519 -0.000000 0.004215 18.25444 -0.00000 7.42577 0.004519 -0.000000 -0.004215 10.01532 -0.00000 6.64757 0.003086 -0.000000 -0.000064 8.97118 -0.00000 2.71772 -0.003086 -0.000000 0.000064 3.66105 2.74992 6.13388 0.006610 -0.025729 0.018522 15.32545 2.74992 3.23141 -0.006610 -0.025729 -0.018522 25.28219 5.28373 3.12013 -0.006610 0.025729 -0.018522 13.61779 5.28373 6.02260 0.006610 0.025729 0.018522 20.44368 5.84396 1.49362 -0.007283 0.000271 -0.006174 18.45630 5.84396 7.64911 0.007283 0.000271 0.006174 8.49956 2.18969 7.76039 0.007283 -0.000271 0.006174 10.48694 2.18969 1.60491 -0.007283 -0.000271 -0.006174 19.85605 2.20245 6.23202 -0.002738 0.010288 -0.011874 19.04394 2.20245 2.91071 0.002738 0.010288 0.011874 9.08719 5.83121 3.02199 0.002738 -0.010288 0.011874 9.89930 5.83121 6.34330 -0.002738 -0.010288 -0.011874 3.60941 2.99833 3.20213 -0.005945 0.007684 -0.004192 15.37708 2.99833 6.16317 0.005945 0.007684 0.004192 25.33383 5.03532 6.05188 0.005945 -0.007684 0.004192 13.56616 5.03532 3.09085 -0.005945 -0.007684 -0.004192 12.29801 -0.00000 7.91480 0.004894 -0.000000 -0.008568 6.68849 -0.00000 1.45049 -0.004894 -0.000000 0.008568 1.69529 -0.00000 2.13658 -0.004664 -0.000000 -0.005038 17.29120 -0.00000 7.22871 0.004664 -0.000000 0.005038 0.27691 -0.00000 2.79775 0.007239 -0.000000 0.008394 18.70958 -0.00000 6.56755 -0.007239 -0.000000 -0.008394 10.93367 -0.00000 7.04374 -0.012219 -0.000000 -0.011795 8.05282 -0.00000 2.32155 0.012219 -0.000000 0.011795 9.42185 -0.00000 7.41689 0.004391 -0.000000 -0.002866 9.56465 -0.00000 1.94841 -0.004391 -0.000000 0.002866 4.28132 2.45597 6.87015 -0.012255 0.004148 -0.018143 14.70518 2.45597 2.49515 0.012255 0.004148 0.018143 24.66192 5.57768 2.38387 0.012255 -0.004148 0.018143 14.23806 5.57768 6.75887 -0.012255 -0.004148 -0.018143 3.13211 1.94109 5.90868 0.005816 0.004651 -0.000481 15.85438 1.94109 3.45661 -0.005816 0.004651 0.000481 25.81113 6.09256 3.34533 -0.005816 -0.004651 0.000481 13.08886 6.09256 5.79740 0.005816 -0.004651 -0.000481 21.33961 5.81182 1.07531 0.007699 -0.003420 -0.010826 17.56037 5.81182 8.06742 -0.007699 -0.003420 0.010826 7.60363 2.22184 8.17870 -0.007699 0.003420 0.010826 11.38287 2.22184 1.18659 0.007699 0.003420 -0.010826 20.61178 6.28550 2.36161 -0.001069 0.005811 0.004206 18.28821 6.28550 6.78113 0.001069 0.005811 -0.004206 8.33146 1.74815 6.89241 0.001069 -0.005811 -0.004206 10.65503 1.74815 2.47289 -0.001069 -0.005811 0.004206 20.52140 2.16210 5.52110 0.003207 0.004120 -0.012726 18.37858 2.16210 3.62163 -0.003207 0.004120 0.012726 8.42184 5.87155 3.73291 -0.003207 -0.004120 0.012726 10.56466 5.87155 5.63238 0.003207 -0.004120 -0.012726 20.22612 1.70894 7.00217 0.000853 -0.008948 -0.003807 18.67387 1.70894 2.14057 -0.000853 -0.008948 0.003807 8.71712 6.32472 2.25185 -0.000853 0.008948 0.003807 10.26937 6.32472 7.11345 0.000853 0.008948 -0.003807 3.69900 2.01667 3.11652 -0.006173 -0.002343 0.003868 15.28750 2.01667 6.24877 0.006173 -0.002343 -0.003868 25.24424 6.01698 6.13749 0.006173 0.002343 -0.003868 13.65574 6.01698 3.00524 -0.006173 0.002343 0.003868 22.68365 3.20674 2.50337 0.008604 -0.002162 0.005319 16.21634 3.20674 6.63936 -0.008604 -0.002162 -0.005319 6.25959 4.82692 6.75064 -0.008604 0.002162 -0.005319 12.72690 4.82692 2.61465 0.008604 0.002162 0.005319 13.24399 -0.00000 7.61236 -0.013326 -0.000000 0.014867 5.74251 -0.00000 1.75294 0.013326 -0.000000 -0.014867 12.27474 -0.00000 8.89541 0.012560 -0.000000 -0.008404 6.71176 -0.00000 0.46988 -0.012560 -0.000000 0.008404 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8527859650 eV energy without entropy= -689.8527859650 energy(sigma->0) = -689.85278597 d Force = 0.6144176E-03[ 0.474E-03, 0.755E-03] d Energy = 0.6699893E-03-0.556E-04 d Force = 0.1623444E+00[ 0.162E+00, 0.163E+00] d Ewald = 0.6003633E-01 0.102E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000670 1 .order -0.000607 -0.000747 -0.000467 (g-gl).g = 0.249E-02 g.g = 0.258E-02 gl.gl = 0.218E-02 g(Force) = 0.255E-02 g(Stress)= 0.247E-04 ortho = 0.368E-04 gamma = 1.14321 trial = 0.28510 opt step = 0.43964 (harmonic = 0.76053) maximal distance =0.00320521 next E = -689.852923 (d E = -0.00081) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1403958E-03 (-0.5612994E-02) number of electron 560.0000002 magnetization augmentation part 35.0833463 magnetization free energy = -0.677553037656E+03 energy without entropy= -0.677553037656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1080167E-03 (-0.1279671E-03) number of electron 560.0000002 magnetization augmentation part 35.0830660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9305 0.9305 free energy = -0.677553145673E+03 energy without entropy= -0.677553145673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.8049450E-05 (-0.2704509E-05) number of electron 560.0000002 magnetization augmentation part 35.0830660 magnetization free energy = -0.677553137623E+03 energy without entropy= -0.677553137623E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5382 2 -35.5382 3 -35.1581 4 -35.1581 5 -35.0857 6 -35.0857 7 -35.0857 8 -35.0857 9 -39.1782 10 -39.2070 11 -39.0817 12 -39.0817 13 -39.0775 14 -39.0775 15 -39.0775 16 -39.0775 17 -95.1597 18 -95.1597 19 -95.1597 20 -95.1597 21 -94.8755 22 -94.8755 23 -94.8755 24 -94.8755 25 -93.8967 26 -93.8967 27 -93.3522 28 -93.3522 29 -93.2651 30 -93.2651 31 -93.2651 32 -93.2651 33 -74.4381 34 -74.4381 35 -74.4381 36 -74.4381 37 -74.6564 38 -74.6564 39 -74.6564 40 -74.6564 41 -74.6440 42 -74.6440 43 -74.6440 44 -74.6440 45 -74.8405 46 -74.8405 47 -74.8405 48 -74.8405 49 -74.6117 50 -74.6117 51 -74.6117 52 -74.6117 53 -74.5343 54 -74.5343 55 -74.5343 56 -74.5343 57 -74.7298 58 -74.7298 59 -74.7298 60 -74.7298 61 -74.2042 62 -74.2042 63 -74.2042 64 -74.2042 65 -75.2431 66 -75.2431 67 -74.9200 68 -74.9200 69 -75.1261 70 -75.1261 71 -75.1261 72 -75.1261 73 -74.8773 74 -74.8773 75 -74.8773 76 -74.8773 77 -75.3642 78 -75.3642 79 -75.3642 80 -75.3642 81 -75.1574 82 -75.1574 83 -75.1574 84 -75.1574 85 -75.1088 86 -75.1088 87 -38.7630 88 -38.7630 89 -39.1509 90 -39.1509 91 -38.0587 92 -38.0587 93 -38.9968 94 -38.9968 95 -38.2674 96 -38.2674 97 -38.2674 98 -38.2674 99 -38.5899 100 -38.5899 101 -38.5899 102 -38.5899 103 -38.2658 104 -38.2658 105 -38.2658 106 -38.2658 107 -38.5196 108 -38.5196 109 -38.5196 110 -38.5196 111 -39.1270 112 -39.1270 113 -39.1270 114 -39.1270 115 -38.8097 116 -38.8097 117 -38.8097 118 -38.8097 119 -38.6432 120 -38.6432 121 -38.6432 122 -38.6432 123 -38.5051 124 -38.5051 125 -38.5051 126 -38.5051 127 -38.6061 128 -38.6061 129 -38.7827 130 -38.7827 E-fermi : -0.2848 XC(G=0): -8.5162 alpha+bet : -7.6892 Fermi energy: -0.2848448426 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2543 2.00000 2 -28.2543 2.00000 3 -27.8922 2.00000 4 -27.8921 2.00000 5 -27.8146 2.00000 6 -27.8146 2.00000 7 -27.8085 2.00000 8 -27.8084 2.00000 9 -23.5807 2.00000 10 -23.5721 2.00000 11 -23.5153 2.00000 12 -23.5125 2.00000 13 -23.2747 2.00000 14 -23.2691 2.00000 15 -23.2150 2.00000 16 -23.2106 2.00000 17 -20.1287 2.00000 18 -20.1044 2.00000 19 -20.0681 2.00000 20 -20.0455 2.00000 21 -19.9612 2.00000 22 -19.9408 2.00000 23 -19.9219 2.00000 24 -19.9182 2.00000 25 -19.8828 2.00000 26 -19.8631 2.00000 27 -19.8267 2.00000 28 -19.8252 2.00000 29 -19.7345 2.00000 30 -19.7306 2.00000 31 -19.7105 2.00000 32 -19.6995 2.00000 33 -19.6970 2.00000 34 -19.6799 2.00000 35 -19.6706 2.00000 36 -19.6643 2.00000 37 -19.4404 2.00000 38 -19.4073 2.00000 39 -19.3938 2.00000 40 -19.3871 2.00000 41 -19.3430 2.00000 42 -19.3420 2.00000 43 -19.3229 2.00000 44 -19.3189 2.00000 45 -19.3034 2.00000 46 -19.3012 2.00000 47 -19.2500 2.00000 48 -19.2414 2.00000 49 -19.2187 2.00000 50 -19.1785 2.00000 51 -19.1205 2.00000 52 -19.1011 2.00000 53 -19.0962 2.00000 54 -19.0843 2.00000 55 -19.0371 2.00000 56 -19.0350 2.00000 57 -19.0346 2.00000 58 -19.0189 2.00000 59 -18.9845 2.00000 60 -18.9627 2.00000 61 -18.9274 2.00000 62 -18.9022 2.00000 63 -13.5475 2.00000 64 -13.5462 2.00000 65 -13.0113 2.00000 66 -13.0062 2.00000 67 -12.9336 2.00000 68 -12.9315 2.00000 69 -12.8784 2.00000 70 -12.8755 2.00000 71 -11.7549 2.00000 72 -11.7531 2.00000 73 -11.7525 2.00000 74 -11.7524 2.00000 75 -11.7289 2.00000 76 -11.7288 2.00000 77 -11.4273 2.00000 78 -11.4217 2.00000 79 -11.4000 2.00000 80 -11.3978 2.00000 81 -11.3921 2.00000 82 -11.3915 2.00000 83 -11.3799 2.00000 84 -11.3782 2.00000 85 -11.3554 2.00000 86 -11.3538 2.00000 87 -11.3282 2.00000 88 -11.3241 2.00000 89 -11.3017 2.00000 90 -11.2991 2.00000 91 -11.2987 2.00000 92 -11.2965 2.00000 93 -11.2869 2.00000 94 -11.2845 2.00000 95 -9.6223 2.00000 96 -9.4552 2.00000 97 -9.4154 2.00000 98 -9.2607 2.00000 99 -9.2521 2.00000 100 -9.0274 2.00000 101 -9.0178 2.00000 102 -8.8681 2.00000 103 -8.1750 2.00000 104 -8.0474 2.00000 105 -7.9646 2.00000 106 -7.8957 2.00000 107 -7.8918 2.00000 108 -7.8605 2.00000 109 -7.8173 2.00000 110 -7.7917 2.00000 111 -7.7808 2.00000 112 -7.6901 2.00000 113 -7.6756 2.00000 114 -7.6494 2.00000 115 -7.6273 2.00000 116 -7.6183 2.00000 117 -7.5627 2.00000 118 -7.5362 2.00000 119 -7.4904 2.00000 120 -7.4831 2.00000 121 -7.4277 2.00000 122 -7.3440 2.00000 123 -7.3436 2.00000 124 -7.2357 2.00000 125 -7.1546 2.00000 126 -7.1531 2.00000 127 -7.1237 2.00000 128 -7.0400 2.00000 129 -6.9427 2.00000 130 -6.8997 2.00000 131 -6.8075 2.00000 132 -6.8005 2.00000 133 -6.7671 2.00000 134 -6.7462 2.00000 135 -6.7009 2.00000 136 -6.6657 2.00000 137 -6.5467 2.00000 138 -6.5449 2.00000 139 -6.5399 2.00000 140 -6.4211 2.00000 141 -6.3994 2.00000 142 -6.3950 2.00000 143 -6.2723 2.00000 144 -6.2648 2.00000 145 -6.1108 2.00000 146 -6.1071 2.00000 147 -5.9215 2.00000 148 -5.8814 2.00000 149 -5.5292 2.00000 150 -5.4943 2.00000 151 -5.3556 2.00000 152 -5.3369 2.00000 153 -5.1293 2.00000 154 -5.0790 2.00000 155 -5.0635 2.00000 156 -5.0120 2.00000 157 -5.0054 2.00000 158 -4.8430 2.00000 159 -4.7493 2.00000 160 -4.7336 2.00000 161 -4.7266 2.00000 162 -4.6218 2.00000 163 -4.6135 2.00000 164 -4.5693 2.00000 165 -4.5135 2.00000 166 -4.4823 2.00000 167 -4.3306 2.00000 168 -4.3163 2.00000 169 -3.9679 2.00000 170 -3.8810 2.00000 171 -3.8531 2.00000 172 -3.8178 2.00000 173 -3.7840 2.00000 174 -3.7584 2.00000 175 -3.6801 2.00000 176 -3.6482 2.00000 177 -3.6381 2.00000 178 -3.6045 2.00000 179 -3.5662 2.00000 180 -3.5173 2.00000 181 -3.4277 2.00000 182 -3.4173 2.00000 183 -3.4128 2.00000 184 -3.4000 2.00000 185 -3.3632 2.00000 186 -3.3441 2.00000 187 -3.3201 2.00000 188 -3.2904 2.00000 189 -3.2860 2.00000 190 -3.2622 2.00000 191 -3.2047 2.00000 192 -3.1599 2.00000 193 -3.1433 2.00000 194 -3.1195 2.00000 195 -3.0829 2.00000 196 -3.0108 2.00000 197 -2.9996 2.00000 198 -2.9891 2.00000 199 -2.9679 2.00000 200 -2.9148 2.00000 201 -2.8994 2.00000 202 -2.8286 2.00000 203 -2.7659 2.00000 204 -2.7592 2.00000 205 -2.7485 2.00000 206 -2.7151 2.00000 207 -2.7003 2.00000 208 -2.6857 2.00000 209 -2.5693 2.00000 210 -2.5539 2.00000 211 -2.4650 2.00000 212 -2.4399 2.00000 213 -2.4301 2.00000 214 -2.4205 2.00000 215 -2.3673 2.00000 216 -2.3523 2.00000 217 -2.3490 2.00000 218 -2.2807 2.00000 219 -2.2681 2.00000 220 -2.1923 2.00000 221 -2.1163 2.00000 222 -2.1025 2.00000 223 -2.0992 2.00000 224 -1.9671 2.00000 225 -1.9659 2.00000 226 -1.9529 2.00000 227 -1.9351 2.00000 228 -1.9217 2.00000 229 -1.7146 2.00000 230 -1.7121 2.00000 231 -1.7094 2.00000 232 -1.6907 2.00000 233 -1.6580 2.00000 234 -1.6518 2.00000 235 -1.5989 2.00000 236 -1.5595 2.00000 237 -1.4578 2.00000 238 -1.4532 2.00000 239 -1.4514 2.00000 240 -1.3824 2.00000 241 -1.3490 2.00000 242 -1.3404 2.00000 243 -1.3319 2.00000 244 -1.3283 2.00000 245 -1.2952 2.00000 246 -1.2493 2.00000 247 -1.2489 2.00000 248 -1.2292 2.00000 249 -1.2216 2.00000 250 -1.2032 2.00000 251 -1.1656 2.00000 252 -1.1380 2.00000 253 -1.1295 2.00000 254 -1.1073 2.00000 255 -1.1023 2.00000 256 -1.0896 2.00000 257 -1.0726 2.00000 258 -1.0627 2.00000 259 -1.0421 2.00000 260 -1.0365 2.00000 261 -1.0168 2.00000 262 -1.0165 2.00000 263 -1.0093 2.00000 264 -1.0052 2.00000 265 -0.9956 2.00000 266 -0.9791 2.00000 267 -0.9324 2.00000 268 -0.9265 2.00000 269 -0.9011 2.00000 270 -0.8780 2.00000 271 -0.8395 2.00000 272 -0.8385 2.00000 273 -0.8328 2.00000 274 -0.8024 2.00000 275 -0.7277 2.00000 276 -0.7274 2.00000 277 -0.7261 2.00000 278 -0.7218 2.00000 279 -0.5318 2.00000 280 -0.5211 2.00000 281 4.4208 0.00000 282 5.5503 0.00000 283 5.7321 0.00000 284 6.0358 0.00000 285 6.1524 0.00000 286 6.3205 0.00000 287 6.3793 0.00000 288 6.4406 0.00000 289 6.5875 0.00000 290 6.6784 0.00000 291 6.7919 0.00000 292 6.8757 0.00000 293 6.9520 0.00000 294 6.9687 0.00000 295 7.1148 0.00000 296 7.1361 0.00000 297 7.1636 0.00000 298 7.2167 0.00000 299 7.3668 0.00000 300 7.4397 0.00000 301 7.4432 0.00000 302 7.4585 0.00000 303 7.5361 0.00000 304 7.5394 0.00000 305 7.5574 0.00000 306 7.5910 0.00000 307 7.5924 0.00000 308 7.6916 0.00000 309 7.7269 0.00000 310 7.7499 0.00000 311 7.7896 0.00000 312 7.7937 0.00000 313 7.8116 0.00000 314 7.9006 0.00000 315 7.9026 0.00000 316 7.9099 0.00000 317 7.9569 0.00000 318 7.9640 0.00000 319 7.9884 0.00000 320 8.0304 0.00000 321 8.0358 0.00000 322 8.0767 0.00000 323 8.1115 0.00000 324 8.1817 0.00000 325 8.2227 0.00000 326 8.2270 0.00000 327 8.2322 0.00000 328 8.2550 0.00000 329 8.3315 0.00000 330 8.3687 0.00000 331 8.4122 0.00000 332 8.4527 0.00000 333 8.4592 0.00000 334 8.4715 0.00000 335 8.4919 0.00000 336 8.5445 0.00000 337 8.5544 0.00000 338 8.5721 0.00000 339 8.6691 0.00000 340 8.6908 0.00000 341 8.6922 0.00000 342 8.7164 0.00000 343 8.7337 0.00000 344 8.7545 0.00000 345 8.7757 0.00000 346 8.8200 0.00000 347 8.8573 0.00000 348 8.8954 0.00000 349 8.9136 0.00000 350 8.9969 0.00000 351 9.0024 0.00000 352 9.0050 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2543 2.00000 2 -28.2543 2.00000 3 -27.8922 2.00000 4 -27.8922 2.00000 5 -27.8146 2.00000 6 -27.8146 2.00000 7 -27.8085 2.00000 8 -27.8085 2.00000 9 -23.5800 2.00000 10 -23.5729 2.00000 11 -23.5161 2.00000 12 -23.5117 2.00000 13 -23.2751 2.00000 14 -23.2687 2.00000 15 -23.2146 2.00000 16 -23.2110 2.00000 17 -20.1286 2.00000 18 -20.1039 2.00000 19 -20.0683 2.00000 20 -20.0464 2.00000 21 -19.9594 2.00000 22 -19.9397 2.00000 23 -19.9217 2.00000 24 -19.9198 2.00000 25 -19.8833 2.00000 26 -19.8632 2.00000 27 -19.8268 2.00000 28 -19.8259 2.00000 29 -19.7327 2.00000 30 -19.7320 2.00000 31 -19.7138 2.00000 32 -19.6983 2.00000 33 -19.6937 2.00000 34 -19.6783 2.00000 35 -19.6747 2.00000 36 -19.6627 2.00000 37 -19.4384 2.00000 38 -19.4075 2.00000 39 -19.3958 2.00000 40 -19.3879 2.00000 41 -19.3472 2.00000 42 -19.3380 2.00000 43 -19.3219 2.00000 44 -19.3204 2.00000 45 -19.3035 2.00000 46 -19.2988 2.00000 47 -19.2568 2.00000 48 -19.2376 2.00000 49 -19.2115 2.00000 50 -19.1838 2.00000 51 -19.1196 2.00000 52 -19.1013 2.00000 53 -19.0960 2.00000 54 -19.0851 2.00000 55 -19.0370 2.00000 56 -19.0354 2.00000 57 -19.0348 2.00000 58 -19.0182 2.00000 59 -18.9845 2.00000 60 -18.9625 2.00000 61 -18.9274 2.00000 62 -18.9024 2.00000 63 -13.5468 2.00000 64 -13.5468 2.00000 65 -13.0091 2.00000 66 -13.0086 2.00000 67 -12.9328 2.00000 68 -12.9325 2.00000 69 -12.8769 2.00000 70 -12.8765 2.00000 71 -11.7544 2.00000 72 -11.7538 2.00000 73 -11.7526 2.00000 74 -11.7523 2.00000 75 -11.7289 2.00000 76 -11.7288 2.00000 77 -11.4251 2.00000 78 -11.4249 2.00000 79 -11.3997 2.00000 80 -11.3996 2.00000 81 -11.3893 2.00000 82 -11.3890 2.00000 83 -11.3812 2.00000 84 -11.3806 2.00000 85 -11.3544 2.00000 86 -11.3543 2.00000 87 -11.3260 2.00000 88 -11.3260 2.00000 89 -11.3005 2.00000 90 -11.3001 2.00000 91 -11.2982 2.00000 92 -11.2980 2.00000 93 -11.2856 2.00000 94 -11.2855 2.00000 95 -9.6110 2.00000 96 -9.4844 2.00000 97 -9.4010 2.00000 98 -9.2857 2.00000 99 -9.2003 2.00000 100 -9.0778 2.00000 101 -8.9876 2.00000 102 -8.8730 2.00000 103 -8.1662 2.00000 104 -8.0491 2.00000 105 -7.9951 2.00000 106 -7.8953 2.00000 107 -7.8714 2.00000 108 -7.8570 2.00000 109 -7.8109 2.00000 110 -7.8097 2.00000 111 -7.7400 2.00000 112 -7.7384 2.00000 113 -7.6528 2.00000 114 -7.6490 2.00000 115 -7.6108 2.00000 116 -7.6024 2.00000 117 -7.5670 2.00000 118 -7.5641 2.00000 119 -7.4869 2.00000 120 -7.4783 2.00000 121 -7.4172 2.00000 122 -7.3611 2.00000 123 -7.3065 2.00000 124 -7.2491 2.00000 125 -7.1754 2.00000 126 -7.1497 2.00000 127 -7.1278 2.00000 128 -7.1181 2.00000 129 -6.8863 2.00000 130 -6.8715 2.00000 131 -6.8339 2.00000 132 -6.8011 2.00000 133 -6.7603 2.00000 134 -6.7102 2.00000 135 -6.7020 2.00000 136 -6.6624 2.00000 137 -6.5914 2.00000 138 -6.5517 2.00000 139 -6.5233 2.00000 140 -6.4176 2.00000 141 -6.4065 2.00000 142 -6.3933 2.00000 143 -6.2684 2.00000 144 -6.2664 2.00000 145 -6.1172 2.00000 146 -6.0987 2.00000 147 -5.9136 2.00000 148 -5.8897 2.00000 149 -5.5182 2.00000 150 -5.5016 2.00000 151 -5.3753 2.00000 152 -5.3335 2.00000 153 -5.1073 2.00000 154 -5.0911 2.00000 155 -5.0692 2.00000 156 -5.0167 2.00000 157 -4.9334 2.00000 158 -4.9012 2.00000 159 -4.7546 2.00000 160 -4.7477 2.00000 161 -4.6627 2.00000 162 -4.6425 2.00000 163 -4.6026 2.00000 164 -4.5859 2.00000 165 -4.5117 2.00000 166 -4.5026 2.00000 167 -4.3381 2.00000 168 -4.3128 2.00000 169 -3.9777 2.00000 170 -3.8950 2.00000 171 -3.8329 2.00000 172 -3.8154 2.00000 173 -3.7808 2.00000 174 -3.7529 2.00000 175 -3.6974 2.00000 176 -3.6853 2.00000 177 -3.6036 2.00000 178 -3.5980 2.00000 179 -3.5713 2.00000 180 -3.5382 2.00000 181 -3.4228 2.00000 182 -3.4198 2.00000 183 -3.3978 2.00000 184 -3.3865 2.00000 185 -3.3443 2.00000 186 -3.3425 2.00000 187 -3.3241 2.00000 188 -3.3148 2.00000 189 -3.2757 2.00000 190 -3.2597 2.00000 191 -3.2138 2.00000 192 -3.1418 2.00000 193 -3.1353 2.00000 194 -3.1080 2.00000 195 -3.0817 2.00000 196 -3.0459 2.00000 197 -3.0407 2.00000 198 -2.9944 2.00000 199 -2.9485 2.00000 200 -2.8919 2.00000 201 -2.8646 2.00000 202 -2.8529 2.00000 203 -2.7553 2.00000 204 -2.7545 2.00000 205 -2.7338 2.00000 206 -2.7200 2.00000 207 -2.7053 2.00000 208 -2.6900 2.00000 209 -2.5789 2.00000 210 -2.5469 2.00000 211 -2.4561 2.00000 212 -2.4534 2.00000 213 -2.4073 2.00000 214 -2.4068 2.00000 215 -2.3643 2.00000 216 -2.3622 2.00000 217 -2.3557 2.00000 218 -2.3202 2.00000 219 -2.2699 2.00000 220 -2.1708 2.00000 221 -2.1192 2.00000 222 -2.1039 2.00000 223 -2.0903 2.00000 224 -1.9759 2.00000 225 -1.9707 2.00000 226 -1.9466 2.00000 227 -1.9418 2.00000 228 -1.9275 2.00000 229 -1.7121 2.00000 230 -1.7093 2.00000 231 -1.6971 2.00000 232 -1.6821 2.00000 233 -1.6743 2.00000 234 -1.6295 2.00000 235 -1.5838 2.00000 236 -1.5800 2.00000 237 -1.4724 2.00000 238 -1.4711 2.00000 239 -1.4335 2.00000 240 -1.3721 2.00000 241 -1.3719 2.00000 242 -1.3452 2.00000 243 -1.3169 2.00000 244 -1.3128 2.00000 245 -1.2896 2.00000 246 -1.2622 2.00000 247 -1.2555 2.00000 248 -1.2443 2.00000 249 -1.2170 2.00000 250 -1.1851 2.00000 251 -1.1743 2.00000 252 -1.1372 2.00000 253 -1.1369 2.00000 254 -1.1329 2.00000 255 -1.1014 2.00000 256 -1.0944 2.00000 257 -1.0846 2.00000 258 -1.0463 2.00000 259 -1.0376 2.00000 260 -1.0263 2.00000 261 -1.0183 2.00000 262 -1.0067 2.00000 263 -0.9973 2.00000 264 -0.9973 2.00000 265 -0.9714 2.00000 266 -0.9580 2.00000 267 -0.9486 2.00000 268 -0.9333 2.00000 269 -0.9143 2.00000 270 -0.8903 2.00000 271 -0.8699 2.00000 272 -0.8377 2.00000 273 -0.8365 2.00000 274 -0.7982 2.00000 275 -0.7447 2.00000 276 -0.7350 2.00000 277 -0.7223 2.00000 278 -0.6771 2.00000 279 -0.5409 2.00000 280 -0.5295 2.00000 281 4.7693 0.00000 282 4.9315 0.00000 283 5.8465 0.00000 284 5.9144 0.00000 285 6.1814 0.00000 286 6.3683 0.00000 287 6.3945 0.00000 288 6.5025 0.00000 289 6.6439 0.00000 290 6.7639 0.00000 291 6.8795 0.00000 292 6.9742 0.00000 293 7.0138 0.00000 294 7.0385 0.00000 295 7.0552 0.00000 296 7.1861 0.00000 297 7.1916 0.00000 298 7.2980 0.00000 299 7.3104 0.00000 300 7.3227 0.00000 301 7.3899 0.00000 302 7.4045 0.00000 303 7.5020 0.00000 304 7.5565 0.00000 305 7.5714 0.00000 306 7.6091 0.00000 307 7.6493 0.00000 308 7.6536 0.00000 309 7.6734 0.00000 310 7.7303 0.00000 311 7.7514 0.00000 312 7.7755 0.00000 313 7.7962 0.00000 314 7.8156 0.00000 315 7.8526 0.00000 316 7.9031 0.00000 317 7.9213 0.00000 318 7.9726 0.00000 319 7.9996 0.00000 320 8.0268 0.00000 321 8.0545 0.00000 322 8.1095 0.00000 323 8.1142 0.00000 324 8.1648 0.00000 325 8.2289 0.00000 326 8.2294 0.00000 327 8.2517 0.00000 328 8.2732 0.00000 329 8.3303 0.00000 330 8.3391 0.00000 331 8.3487 0.00000 332 8.4003 0.00000 333 8.4369 0.00000 334 8.4796 0.00000 335 8.5190 0.00000 336 8.5668 0.00000 337 8.5670 0.00000 338 8.6111 0.00000 339 8.6356 0.00000 340 8.6962 0.00000 341 8.7129 0.00000 342 8.7168 0.00000 343 8.7309 0.00000 344 8.7627 0.00000 345 8.7827 0.00000 346 8.8151 0.00000 347 8.8874 0.00000 348 8.9140 0.00000 349 8.9262 0.00000 350 8.9570 0.00000 351 8.9821 0.00000 352 9.0211 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2543 2.00000 2 -28.2543 2.00000 3 -27.8922 2.00000 4 -27.8921 2.00000 5 -27.8146 2.00000 6 -27.8146 2.00000 7 -27.8085 2.00000 8 -27.8084 2.00000 9 -23.5792 2.00000 10 -23.5736 2.00000 11 -23.5169 2.00000 12 -23.5109 2.00000 13 -23.2755 2.00000 14 -23.2683 2.00000 15 -23.2141 2.00000 16 -23.2114 2.00000 17 -20.1289 2.00000 18 -20.1041 2.00000 19 -20.0679 2.00000 20 -20.0457 2.00000 21 -19.9578 2.00000 22 -19.9405 2.00000 23 -19.9222 2.00000 24 -19.9206 2.00000 25 -19.8840 2.00000 26 -19.8624 2.00000 27 -19.8288 2.00000 28 -19.8247 2.00000 29 -19.7334 2.00000 30 -19.7307 2.00000 31 -19.7163 2.00000 32 -19.6963 2.00000 33 -19.6906 2.00000 34 -19.6812 2.00000 35 -19.6758 2.00000 36 -19.6611 2.00000 37 -19.4365 2.00000 38 -19.4078 2.00000 39 -19.3976 2.00000 40 -19.3884 2.00000 41 -19.3517 2.00000 42 -19.3340 2.00000 43 -19.3238 2.00000 44 -19.3181 2.00000 45 -19.3039 2.00000 46 -19.2972 2.00000 47 -19.2630 2.00000 48 -19.2301 2.00000 49 -19.2072 2.00000 50 -19.1897 2.00000 51 -19.1205 2.00000 52 -19.1012 2.00000 53 -19.0957 2.00000 54 -19.0848 2.00000 55 -19.0368 2.00000 56 -19.0361 2.00000 57 -19.0349 2.00000 58 -19.0173 2.00000 59 -18.9846 2.00000 60 -18.9623 2.00000 61 -18.9274 2.00000 62 -18.9026 2.00000 63 -13.5474 2.00000 64 -13.5462 2.00000 65 -13.0109 2.00000 66 -13.0067 2.00000 67 -12.9332 2.00000 68 -12.9317 2.00000 69 -12.8786 2.00000 70 -12.8750 2.00000 71 -11.7543 2.00000 72 -11.7538 2.00000 73 -11.7529 2.00000 74 -11.7522 2.00000 75 -11.7290 2.00000 76 -11.7287 2.00000 77 -11.4271 2.00000 78 -11.4220 2.00000 79 -11.4003 2.00000 80 -11.3975 2.00000 81 -11.3927 2.00000 82 -11.3910 2.00000 83 -11.3794 2.00000 84 -11.3791 2.00000 85 -11.3551 2.00000 86 -11.3546 2.00000 87 -11.3284 2.00000 88 -11.3238 2.00000 89 -11.3021 2.00000 90 -11.2995 2.00000 91 -11.2985 2.00000 92 -11.2961 2.00000 93 -11.2870 2.00000 94 -11.2845 2.00000 95 -9.6218 2.00000 96 -9.4500 2.00000 97 -9.4073 2.00000 98 -9.2659 2.00000 99 -9.2366 2.00000 100 -9.0612 2.00000 101 -9.0487 2.00000 102 -8.8240 2.00000 103 -8.1677 2.00000 104 -8.0548 2.00000 105 -7.9795 2.00000 106 -7.9064 2.00000 107 -7.8896 2.00000 108 -7.8549 2.00000 109 -7.8149 2.00000 110 -7.7985 2.00000 111 -7.7856 2.00000 112 -7.6573 2.00000 113 -7.6561 2.00000 114 -7.6559 2.00000 115 -7.6218 2.00000 116 -7.6166 2.00000 117 -7.5533 2.00000 118 -7.5476 2.00000 119 -7.4920 2.00000 120 -7.4624 2.00000 121 -7.4133 2.00000 122 -7.3879 2.00000 123 -7.3515 2.00000 124 -7.2541 2.00000 125 -7.1454 2.00000 126 -7.1438 2.00000 127 -7.1297 2.00000 128 -7.0574 2.00000 129 -6.9792 2.00000 130 -6.9083 2.00000 131 -6.7707 2.00000 132 -6.7706 2.00000 133 -6.7684 2.00000 134 -6.7155 2.00000 135 -6.6830 2.00000 136 -6.6775 2.00000 137 -6.6010 2.00000 138 -6.5583 2.00000 139 -6.5277 2.00000 140 -6.4110 2.00000 141 -6.4067 2.00000 142 -6.3861 2.00000 143 -6.2768 2.00000 144 -6.2609 2.00000 145 -6.1265 2.00000 146 -6.0874 2.00000 147 -5.9058 2.00000 148 -5.8982 2.00000 149 -5.5509 2.00000 150 -5.4501 2.00000 151 -5.3962 2.00000 152 -5.3304 2.00000 153 -5.1266 2.00000 154 -5.0999 2.00000 155 -5.0274 2.00000 156 -5.0218 2.00000 157 -4.9597 2.00000 158 -4.8545 2.00000 159 -4.7964 2.00000 160 -4.7404 2.00000 161 -4.6708 2.00000 162 -4.6351 2.00000 163 -4.6209 2.00000 164 -4.5443 2.00000 165 -4.5247 2.00000 166 -4.5111 2.00000 167 -4.3421 2.00000 168 -4.3105 2.00000 169 -3.9928 2.00000 170 -3.8738 2.00000 171 -3.8537 2.00000 172 -3.8132 2.00000 173 -3.7771 2.00000 174 -3.7695 2.00000 175 -3.6767 2.00000 176 -3.6520 2.00000 177 -3.6349 2.00000 178 -3.5858 2.00000 179 -3.5612 2.00000 180 -3.5530 2.00000 181 -3.4530 2.00000 182 -3.4197 2.00000 183 -3.3969 2.00000 184 -3.3858 2.00000 185 -3.3570 2.00000 186 -3.3331 2.00000 187 -3.3179 2.00000 188 -3.3029 2.00000 189 -3.2684 2.00000 190 -3.2534 2.00000 191 -3.2145 2.00000 192 -3.1738 2.00000 193 -3.1456 2.00000 194 -3.0987 2.00000 195 -3.0695 2.00000 196 -3.0360 2.00000 197 -3.0206 2.00000 198 -2.9723 2.00000 199 -2.9628 2.00000 200 -2.8875 2.00000 201 -2.8777 2.00000 202 -2.8242 2.00000 203 -2.7642 2.00000 204 -2.7552 2.00000 205 -2.7535 2.00000 206 -2.7196 2.00000 207 -2.7116 2.00000 208 -2.6759 2.00000 209 -2.5910 2.00000 210 -2.5397 2.00000 211 -2.4799 2.00000 212 -2.4468 2.00000 213 -2.3969 2.00000 214 -2.3958 2.00000 215 -2.3779 2.00000 216 -2.3652 2.00000 217 -2.3576 2.00000 218 -2.2665 2.00000 219 -2.2603 2.00000 220 -2.2081 2.00000 221 -2.1139 2.00000 222 -2.1027 2.00000 223 -2.0950 2.00000 224 -1.9823 2.00000 225 -1.9796 2.00000 226 -1.9643 2.00000 227 -1.9397 2.00000 228 -1.9210 2.00000 229 -1.7104 2.00000 230 -1.7015 2.00000 231 -1.6999 2.00000 232 -1.6847 2.00000 233 -1.6762 2.00000 234 -1.6289 2.00000 235 -1.5797 2.00000 236 -1.5775 2.00000 237 -1.4662 2.00000 238 -1.4644 2.00000 239 -1.4502 2.00000 240 -1.3984 2.00000 241 -1.3762 2.00000 242 -1.3287 2.00000 243 -1.3234 2.00000 244 -1.3222 2.00000 245 -1.2919 2.00000 246 -1.2743 2.00000 247 -1.2309 2.00000 248 -1.2231 2.00000 249 -1.2206 2.00000 250 -1.1898 2.00000 251 -1.1709 2.00000 252 -1.1454 2.00000 253 -1.1450 2.00000 254 -1.1234 2.00000 255 -1.0943 2.00000 256 -1.0742 2.00000 257 -1.0731 2.00000 258 -1.0677 2.00000 259 -1.0417 2.00000 260 -1.0400 2.00000 261 -1.0349 2.00000 262 -1.0291 2.00000 263 -0.9803 2.00000 264 -0.9789 2.00000 265 -0.9721 2.00000 266 -0.9550 2.00000 267 -0.9535 2.00000 268 -0.9168 2.00000 269 -0.8994 2.00000 270 -0.8856 2.00000 271 -0.8780 2.00000 272 -0.8593 2.00000 273 -0.8363 2.00000 274 -0.7988 2.00000 275 -0.7421 2.00000 276 -0.7392 2.00000 277 -0.7210 2.00000 278 -0.6857 2.00000 279 -0.5378 2.00000 280 -0.5220 2.00000 281 4.9574 0.00000 282 5.1277 0.00000 283 5.2066 0.00000 284 5.7260 0.00000 285 6.3063 0.00000 286 6.3791 0.00000 287 6.5926 0.00000 288 6.6645 0.00000 289 6.7424 0.00000 290 6.8431 0.00000 291 6.8601 0.00000 292 6.8913 0.00000 293 7.0096 0.00000 294 7.1195 0.00000 295 7.1281 0.00000 296 7.1383 0.00000 297 7.1706 0.00000 298 7.2467 0.00000 299 7.2610 0.00000 300 7.3082 0.00000 301 7.3613 0.00000 302 7.4959 0.00000 303 7.5243 0.00000 304 7.5431 0.00000 305 7.6016 0.00000 306 7.6294 0.00000 307 7.6378 0.00000 308 7.6703 0.00000 309 7.6848 0.00000 310 7.6922 0.00000 311 7.7713 0.00000 312 7.7771 0.00000 313 7.7843 0.00000 314 7.8324 0.00000 315 7.8345 0.00000 316 7.8764 0.00000 317 7.9140 0.00000 318 7.9155 0.00000 319 7.9183 0.00000 320 8.0225 0.00000 321 8.0263 0.00000 322 8.0594 0.00000 323 8.1636 0.00000 324 8.2060 0.00000 325 8.2110 0.00000 326 8.2286 0.00000 327 8.2491 0.00000 328 8.2643 0.00000 329 8.3637 0.00000 330 8.3830 0.00000 331 8.4049 0.00000 332 8.4476 0.00000 333 8.4720 0.00000 334 8.5025 0.00000 335 8.5045 0.00000 336 8.5116 0.00000 337 8.5541 0.00000 338 8.5575 0.00000 339 8.6127 0.00000 340 8.6227 0.00000 341 8.6669 0.00000 342 8.6684 0.00000 343 8.7025 0.00000 344 8.8015 0.00000 345 8.8067 0.00000 346 8.8079 0.00000 347 8.8263 0.00000 348 8.8366 0.00000 349 8.8789 0.00000 350 8.9603 0.00000 351 8.9779 0.00000 352 8.9835 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2543 2.00000 2 -28.2543 2.00000 3 -27.8922 2.00000 4 -27.8921 2.00000 5 -27.8146 2.00000 6 -27.8146 2.00000 7 -27.8085 2.00000 8 -27.8084 2.00000 9 -23.5805 2.00000 10 -23.5719 2.00000 11 -23.5152 2.00000 12 -23.5124 2.00000 13 -23.2750 2.00000 14 -23.2694 2.00000 15 -23.2152 2.00000 16 -23.2107 2.00000 17 -20.1339 2.00000 18 -20.1005 2.00000 19 -20.0816 2.00000 20 -20.0320 2.00000 21 -19.9575 2.00000 22 -19.9457 2.00000 23 -19.9180 2.00000 24 -19.9169 2.00000 25 -19.8765 2.00000 26 -19.8693 2.00000 27 -19.8267 2.00000 28 -19.8236 2.00000 29 -19.7338 2.00000 30 -19.7304 2.00000 31 -19.7156 2.00000 32 -19.7084 2.00000 33 -19.6952 2.00000 34 -19.6798 2.00000 35 -19.6743 2.00000 36 -19.6525 2.00000 37 -19.4349 2.00000 38 -19.4093 2.00000 39 -19.3930 2.00000 40 -19.3869 2.00000 41 -19.3432 2.00000 42 -19.3421 2.00000 43 -19.3232 2.00000 44 -19.3198 2.00000 45 -19.3023 2.00000 46 -19.2957 2.00000 47 -19.2508 2.00000 48 -19.2392 2.00000 49 -19.2218 2.00000 50 -19.1815 2.00000 51 -19.1189 2.00000 52 -19.1039 2.00000 53 -19.0976 2.00000 54 -19.0850 2.00000 55 -19.0382 2.00000 56 -19.0378 2.00000 57 -19.0350 2.00000 58 -19.0187 2.00000 59 -18.9839 2.00000 60 -18.9620 2.00000 61 -18.9274 2.00000 62 -18.9025 2.00000 63 -13.5495 2.00000 64 -13.5490 2.00000 65 -13.0129 2.00000 66 -13.0079 2.00000 67 -12.9257 2.00000 68 -12.9249 2.00000 69 -12.8788 2.00000 70 -12.8744 2.00000 71 -11.7550 2.00000 72 -11.7535 2.00000 73 -11.7534 2.00000 74 -11.7529 2.00000 75 -11.7311 2.00000 76 -11.7306 2.00000 77 -11.4276 2.00000 78 -11.4221 2.00000 79 -11.4001 2.00000 80 -11.3985 2.00000 81 -11.3927 2.00000 82 -11.3914 2.00000 83 -11.3805 2.00000 84 -11.3791 2.00000 85 -11.3553 2.00000 86 -11.3538 2.00000 87 -11.3284 2.00000 88 -11.3240 2.00000 89 -11.3010 2.00000 90 -11.2998 2.00000 91 -11.2991 2.00000 92 -11.2966 2.00000 93 -11.2873 2.00000 94 -11.2844 2.00000 95 -9.5798 2.00000 96 -9.3965 2.00000 97 -9.3713 2.00000 98 -9.2967 2.00000 99 -9.2037 2.00000 100 -9.0986 2.00000 101 -9.0820 2.00000 102 -8.9242 2.00000 103 -8.1294 2.00000 104 -8.1101 2.00000 105 -8.0376 2.00000 106 -7.8898 2.00000 107 -7.8790 2.00000 108 -7.8653 2.00000 109 -7.8184 2.00000 110 -7.7874 2.00000 111 -7.7641 2.00000 112 -7.6968 2.00000 113 -7.6818 2.00000 114 -7.6472 2.00000 115 -7.6167 2.00000 116 -7.5852 2.00000 117 -7.5816 2.00000 118 -7.5300 2.00000 119 -7.4742 2.00000 120 -7.4718 2.00000 121 -7.4498 2.00000 122 -7.3394 2.00000 123 -7.3295 2.00000 124 -7.2477 2.00000 125 -7.2263 2.00000 126 -7.1356 2.00000 127 -7.0539 2.00000 128 -7.0338 2.00000 129 -6.8904 2.00000 130 -6.8903 2.00000 131 -6.8396 2.00000 132 -6.8029 2.00000 133 -6.7322 2.00000 134 -6.7271 2.00000 135 -6.7015 2.00000 136 -6.6713 2.00000 137 -6.5588 2.00000 138 -6.5234 2.00000 139 -6.4908 2.00000 140 -6.4591 2.00000 141 -6.4428 2.00000 142 -6.3306 2.00000 143 -6.3269 2.00000 144 -6.2988 2.00000 145 -6.1128 2.00000 146 -6.1015 2.00000 147 -5.9170 2.00000 148 -5.8787 2.00000 149 -5.5356 2.00000 150 -5.4698 2.00000 151 -5.3377 2.00000 152 -5.3175 2.00000 153 -5.1579 2.00000 154 -5.0856 2.00000 155 -5.0446 2.00000 156 -5.0174 2.00000 157 -4.9916 2.00000 158 -4.8384 2.00000 159 -4.7578 2.00000 160 -4.7238 2.00000 161 -4.7103 2.00000 162 -4.6732 2.00000 163 -4.6359 2.00000 164 -4.5386 2.00000 165 -4.4886 2.00000 166 -4.4540 2.00000 167 -4.4215 2.00000 168 -4.3932 2.00000 169 -3.9524 2.00000 170 -3.9372 2.00000 171 -3.8878 2.00000 172 -3.7868 2.00000 173 -3.7556 2.00000 174 -3.7339 2.00000 175 -3.6501 2.00000 176 -3.6339 2.00000 177 -3.5583 2.00000 178 -3.4953 2.00000 179 -3.4893 2.00000 180 -3.4752 2.00000 181 -3.4686 2.00000 182 -3.4013 2.00000 183 -3.3706 2.00000 184 -3.3706 2.00000 185 -3.3449 2.00000 186 -3.3386 2.00000 187 -3.3020 2.00000 188 -3.2883 2.00000 189 -3.2870 2.00000 190 -3.2455 2.00000 191 -3.2293 2.00000 192 -3.2094 2.00000 193 -3.1822 2.00000 194 -3.1241 2.00000 195 -3.1042 2.00000 196 -3.0704 2.00000 197 -3.0432 2.00000 198 -3.0319 2.00000 199 -2.9706 2.00000 200 -2.9433 2.00000 201 -2.9009 2.00000 202 -2.8237 2.00000 203 -2.8124 2.00000 204 -2.8003 2.00000 205 -2.7837 2.00000 206 -2.7775 2.00000 207 -2.7097 2.00000 208 -2.6956 2.00000 209 -2.5669 2.00000 210 -2.5508 2.00000 211 -2.4719 2.00000 212 -2.4318 2.00000 213 -2.4149 2.00000 214 -2.4019 2.00000 215 -2.3665 2.00000 216 -2.3634 2.00000 217 -2.3218 2.00000 218 -2.2051 2.00000 219 -2.2000 2.00000 220 -2.1758 2.00000 221 -2.1181 2.00000 222 -2.1125 2.00000 223 -2.0555 2.00000 224 -1.9767 2.00000 225 -1.9578 2.00000 226 -1.9555 2.00000 227 -1.9537 2.00000 228 -1.9430 2.00000 229 -1.6975 2.00000 230 -1.6845 2.00000 231 -1.6837 2.00000 232 -1.6793 2.00000 233 -1.6659 2.00000 234 -1.6549 2.00000 235 -1.6024 2.00000 236 -1.5903 2.00000 237 -1.4917 2.00000 238 -1.4575 2.00000 239 -1.4457 2.00000 240 -1.3785 2.00000 241 -1.3587 2.00000 242 -1.3339 2.00000 243 -1.3289 2.00000 244 -1.3118 2.00000 245 -1.2931 2.00000 246 -1.2697 2.00000 247 -1.2359 2.00000 248 -1.2309 2.00000 249 -1.2137 2.00000 250 -1.1759 2.00000 251 -1.1690 2.00000 252 -1.1368 2.00000 253 -1.1329 2.00000 254 -1.1169 2.00000 255 -1.1057 2.00000 256 -1.0912 2.00000 257 -1.0784 2.00000 258 -1.0717 2.00000 259 -1.0712 2.00000 260 -1.0324 2.00000 261 -1.0304 2.00000 262 -1.0244 2.00000 263 -0.9972 2.00000 264 -0.9937 2.00000 265 -0.9906 2.00000 266 -0.9841 2.00000 267 -0.9403 2.00000 268 -0.9314 2.00000 269 -0.9306 2.00000 270 -0.8872 2.00000 271 -0.8752 2.00000 272 -0.8400 2.00000 273 -0.8323 2.00000 274 -0.8303 2.00000 275 -0.7565 2.00000 276 -0.7321 2.00000 277 -0.7229 2.00000 278 -0.7207 2.00000 279 -0.5355 2.00000 280 -0.5140 2.00000 281 4.9811 0.00000 282 5.2052 0.00000 283 5.9511 0.00000 284 5.9783 0.00000 285 6.0710 0.00000 286 6.1848 0.00000 287 6.3149 0.00000 288 6.5311 0.00000 289 6.5329 0.00000 290 6.5971 0.00000 291 6.7960 0.00000 292 6.8173 0.00000 293 6.8510 0.00000 294 6.9261 0.00000 295 7.0619 0.00000 296 7.0958 0.00000 297 7.1396 0.00000 298 7.1885 0.00000 299 7.1914 0.00000 300 7.3445 0.00000 301 7.3741 0.00000 302 7.4255 0.00000 303 7.4777 0.00000 304 7.5355 0.00000 305 7.5829 0.00000 306 7.5980 0.00000 307 7.6439 0.00000 308 7.6506 0.00000 309 7.7377 0.00000 310 7.8082 0.00000 311 7.8109 0.00000 312 7.8369 0.00000 313 7.8370 0.00000 314 7.8554 0.00000 315 7.8779 0.00000 316 7.9188 0.00000 317 7.9904 0.00000 318 8.0348 0.00000 319 8.0453 0.00000 320 8.0801 0.00000 321 8.1284 0.00000 322 8.1552 0.00000 323 8.1738 0.00000 324 8.1797 0.00000 325 8.2753 0.00000 326 8.2835 0.00000 327 8.2845 0.00000 328 8.3442 0.00000 329 8.3555 0.00000 330 8.3616 0.00000 331 8.3669 0.00000 332 8.4869 0.00000 333 8.5193 0.00000 334 8.5208 0.00000 335 8.5507 0.00000 336 8.5843 0.00000 337 8.5907 0.00000 338 8.6421 0.00000 339 8.6497 0.00000 340 8.6701 0.00000 341 8.6776 0.00000 342 8.7212 0.00000 343 8.7276 0.00000 344 8.7482 0.00000 345 8.8389 0.00000 346 8.8563 0.00000 347 8.8613 0.00000 348 8.8845 0.00000 349 8.9140 0.00000 350 8.9161 0.00000 351 8.9895 0.00000 352 8.9999 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2543 2.00000 2 -28.2543 2.00000 3 -27.8922 2.00000 4 -27.8922 2.00000 5 -27.8146 2.00000 6 -27.8146 2.00000 7 -27.8085 2.00000 8 -27.8085 2.00000 9 -23.5798 2.00000 10 -23.5726 2.00000 11 -23.5160 2.00000 12 -23.5116 2.00000 13 -23.2754 2.00000 14 -23.2690 2.00000 15 -23.2147 2.00000 16 -23.2112 2.00000 17 -20.1337 2.00000 18 -20.1005 2.00000 19 -20.0819 2.00000 20 -20.0323 2.00000 21 -19.9556 2.00000 22 -19.9445 2.00000 23 -19.9195 2.00000 24 -19.9191 2.00000 25 -19.8741 2.00000 26 -19.8694 2.00000 27 -19.8262 2.00000 28 -19.8258 2.00000 29 -19.7324 2.00000 30 -19.7322 2.00000 31 -19.7182 2.00000 32 -19.7057 2.00000 33 -19.6936 2.00000 34 -19.6789 2.00000 35 -19.6771 2.00000 36 -19.6515 2.00000 37 -19.4327 2.00000 38 -19.4094 2.00000 39 -19.3953 2.00000 40 -19.3875 2.00000 41 -19.3473 2.00000 42 -19.3380 2.00000 43 -19.3220 2.00000 44 -19.3214 2.00000 45 -19.3021 2.00000 46 -19.2950 2.00000 47 -19.2568 2.00000 48 -19.2346 2.00000 49 -19.2146 2.00000 50 -19.1868 2.00000 51 -19.1196 2.00000 52 -19.1035 2.00000 53 -19.0981 2.00000 54 -19.0844 2.00000 55 -19.0392 2.00000 56 -19.0370 2.00000 57 -19.0354 2.00000 58 -19.0180 2.00000 59 -18.9839 2.00000 60 -18.9619 2.00000 61 -18.9274 2.00000 62 -18.9027 2.00000 63 -13.5493 2.00000 64 -13.5491 2.00000 65 -13.0107 2.00000 66 -13.0103 2.00000 67 -12.9255 2.00000 68 -12.9251 2.00000 69 -12.8765 2.00000 70 -12.8764 2.00000 71 -11.7547 2.00000 72 -11.7541 2.00000 73 -11.7533 2.00000 74 -11.7529 2.00000 75 -11.7309 2.00000 76 -11.7307 2.00000 77 -11.4254 2.00000 78 -11.4253 2.00000 79 -11.3999 2.00000 80 -11.3997 2.00000 81 -11.3898 2.00000 82 -11.3895 2.00000 83 -11.3821 2.00000 84 -11.3814 2.00000 85 -11.3544 2.00000 86 -11.3543 2.00000 87 -11.3262 2.00000 88 -11.3261 2.00000 89 -11.3001 2.00000 90 -11.2998 2.00000 91 -11.2987 2.00000 92 -11.2985 2.00000 93 -11.2857 2.00000 94 -11.2856 2.00000 95 -9.5795 2.00000 96 -9.3962 2.00000 97 -9.3707 2.00000 98 -9.2896 2.00000 99 -9.2052 2.00000 100 -9.1074 2.00000 101 -9.0846 2.00000 102 -8.9191 2.00000 103 -8.1294 2.00000 104 -8.1084 2.00000 105 -8.0395 2.00000 106 -7.8963 2.00000 107 -7.8876 2.00000 108 -7.8433 2.00000 109 -7.8182 2.00000 110 -7.7848 2.00000 111 -7.7526 2.00000 112 -7.7421 2.00000 113 -7.7029 2.00000 114 -7.6094 2.00000 115 -7.5953 2.00000 116 -7.5792 2.00000 117 -7.5753 2.00000 118 -7.5544 2.00000 119 -7.4771 2.00000 120 -7.4609 2.00000 121 -7.4401 2.00000 122 -7.3420 2.00000 123 -7.3420 2.00000 124 -7.2462 2.00000 125 -7.2387 2.00000 126 -7.1270 2.00000 127 -7.0549 2.00000 128 -7.0309 2.00000 129 -6.9087 2.00000 130 -6.8755 2.00000 131 -6.8389 2.00000 132 -6.8125 2.00000 133 -6.7355 2.00000 134 -6.7073 2.00000 135 -6.7072 2.00000 136 -6.6955 2.00000 137 -6.5452 2.00000 138 -6.4960 2.00000 139 -6.4864 2.00000 140 -6.4811 2.00000 141 -6.4394 2.00000 142 -6.3270 2.00000 143 -6.3195 2.00000 144 -6.3166 2.00000 145 -6.1129 2.00000 146 -6.0999 2.00000 147 -5.9075 2.00000 148 -5.8892 2.00000 149 -5.5131 2.00000 150 -5.4794 2.00000 151 -5.3425 2.00000 152 -5.3355 2.00000 153 -5.1221 2.00000 154 -5.1188 2.00000 155 -5.0594 2.00000 156 -5.0186 2.00000 157 -4.9183 2.00000 158 -4.9020 2.00000 159 -4.7308 2.00000 160 -4.7155 2.00000 161 -4.7104 2.00000 162 -4.6871 2.00000 163 -4.5986 2.00000 164 -4.5898 2.00000 165 -4.4884 2.00000 166 -4.4590 2.00000 167 -4.4262 2.00000 168 -4.3887 2.00000 169 -3.9565 2.00000 170 -3.9449 2.00000 171 -3.8774 2.00000 172 -3.7689 2.00000 173 -3.7556 2.00000 174 -3.7431 2.00000 175 -3.6568 2.00000 176 -3.6233 2.00000 177 -3.5440 2.00000 178 -3.5018 2.00000 179 -3.4943 2.00000 180 -3.4872 2.00000 181 -3.4813 2.00000 182 -3.3887 2.00000 183 -3.3789 2.00000 184 -3.3699 2.00000 185 -3.3508 2.00000 186 -3.3204 2.00000 187 -3.3198 2.00000 188 -3.2871 2.00000 189 -3.2645 2.00000 190 -3.2431 2.00000 191 -3.2272 2.00000 192 -3.2024 2.00000 193 -3.1946 2.00000 194 -3.1016 2.00000 195 -3.0952 2.00000 196 -3.0860 2.00000 197 -3.0316 2.00000 198 -3.0215 2.00000 199 -2.9510 2.00000 200 -2.9480 2.00000 201 -2.8956 2.00000 202 -2.8889 2.00000 203 -2.8182 2.00000 204 -2.8026 2.00000 205 -2.7830 2.00000 206 -2.7575 2.00000 207 -2.7147 2.00000 208 -2.7041 2.00000 209 -2.5598 2.00000 210 -2.5310 2.00000 211 -2.4682 2.00000 212 -2.4338 2.00000 213 -2.4122 2.00000 214 -2.4070 2.00000 215 -2.3704 2.00000 216 -2.3502 2.00000 217 -2.3299 2.00000 218 -2.2285 2.00000 219 -2.2118 2.00000 220 -2.1512 2.00000 221 -2.1178 2.00000 222 -2.1099 2.00000 223 -2.0615 2.00000 224 -1.9729 2.00000 225 -1.9719 2.00000 226 -1.9660 2.00000 227 -1.9589 2.00000 228 -1.9354 2.00000 229 -1.7045 2.00000 230 -1.6814 2.00000 231 -1.6727 2.00000 232 -1.6724 2.00000 233 -1.6699 2.00000 234 -1.6489 2.00000 235 -1.6087 2.00000 236 -1.5752 2.00000 237 -1.5011 2.00000 238 -1.4557 2.00000 239 -1.4471 2.00000 240 -1.3791 2.00000 241 -1.3605 2.00000 242 -1.3390 2.00000 243 -1.3235 2.00000 244 -1.3103 2.00000 245 -1.2871 2.00000 246 -1.2704 2.00000 247 -1.2654 2.00000 248 -1.2204 2.00000 249 -1.2013 2.00000 250 -1.1804 2.00000 251 -1.1630 2.00000 252 -1.1549 2.00000 253 -1.1435 2.00000 254 -1.1323 2.00000 255 -1.1236 2.00000 256 -1.0843 2.00000 257 -1.0746 2.00000 258 -1.0481 2.00000 259 -1.0367 2.00000 260 -1.0341 2.00000 261 -1.0060 2.00000 262 -1.0060 2.00000 263 -0.9949 2.00000 264 -0.9940 2.00000 265 -0.9881 2.00000 266 -0.9719 2.00000 267 -0.9697 2.00000 268 -0.9517 2.00000 269 -0.9158 2.00000 270 -0.8962 2.00000 271 -0.8684 2.00000 272 -0.8672 2.00000 273 -0.8322 2.00000 274 -0.8285 2.00000 275 -0.7861 2.00000 276 -0.7413 2.00000 277 -0.7250 2.00000 278 -0.6725 2.00000 279 -0.5374 2.00000 280 -0.5280 2.00000 281 5.1542 0.00000 282 5.4576 0.00000 283 5.5207 0.00000 284 5.6034 0.00000 285 6.1262 0.00000 286 6.1896 0.00000 287 6.3602 0.00000 288 6.5001 0.00000 289 6.5180 0.00000 290 6.6522 0.00000 291 6.8340 0.00000 292 6.8578 0.00000 293 6.9580 0.00000 294 7.0925 0.00000 295 7.1079 0.00000 296 7.1336 0.00000 297 7.1716 0.00000 298 7.2548 0.00000 299 7.2745 0.00000 300 7.2920 0.00000 301 7.3906 0.00000 302 7.4163 0.00000 303 7.4299 0.00000 304 7.5631 0.00000 305 7.5761 0.00000 306 7.5981 0.00000 307 7.6497 0.00000 308 7.6691 0.00000 309 7.6870 0.00000 310 7.7233 0.00000 311 7.7889 0.00000 312 7.8253 0.00000 313 7.8258 0.00000 314 7.8657 0.00000 315 7.9039 0.00000 316 7.9373 0.00000 317 7.9591 0.00000 318 7.9742 0.00000 319 8.0371 0.00000 320 8.0555 0.00000 321 8.0981 0.00000 322 8.1600 0.00000 323 8.1937 0.00000 324 8.2018 0.00000 325 8.2323 0.00000 326 8.2485 0.00000 327 8.2864 0.00000 328 8.2944 0.00000 329 8.3455 0.00000 330 8.3743 0.00000 331 8.3995 0.00000 332 8.4056 0.00000 333 8.4190 0.00000 334 8.4977 0.00000 335 8.5280 0.00000 336 8.5667 0.00000 337 8.5912 0.00000 338 8.6030 0.00000 339 8.6174 0.00000 340 8.6864 0.00000 341 8.7078 0.00000 342 8.7487 0.00000 343 8.7886 0.00000 344 8.8275 0.00000 345 8.8428 0.00000 346 8.8694 0.00000 347 8.9021 0.00000 348 8.9137 0.00000 349 8.9256 0.00000 350 8.9577 0.00000 351 8.9978 0.00000 352 9.0236 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2543 2.00000 2 -28.2543 2.00000 3 -27.8922 2.00000 4 -27.8921 2.00000 5 -27.8146 2.00000 6 -27.8146 2.00000 7 -27.8085 2.00000 8 -27.8084 2.00000 9 -23.5790 2.00000 10 -23.5734 2.00000 11 -23.5168 2.00000 12 -23.5108 2.00000 13 -23.2758 2.00000 14 -23.2686 2.00000 15 -23.2143 2.00000 16 -23.2116 2.00000 17 -20.1339 2.00000 18 -20.1007 2.00000 19 -20.0815 2.00000 20 -20.0315 2.00000 21 -19.9540 2.00000 22 -19.9454 2.00000 23 -19.9239 2.00000 24 -19.9176 2.00000 25 -19.8712 2.00000 26 -19.8696 2.00000 27 -19.8275 2.00000 28 -19.8259 2.00000 29 -19.7337 2.00000 30 -19.7309 2.00000 31 -19.7200 2.00000 32 -19.7031 2.00000 33 -19.6931 2.00000 34 -19.6809 2.00000 35 -19.6776 2.00000 36 -19.6503 2.00000 37 -19.4305 2.00000 38 -19.4095 2.00000 39 -19.3972 2.00000 40 -19.3880 2.00000 41 -19.3518 2.00000 42 -19.3341 2.00000 43 -19.3240 2.00000 44 -19.3192 2.00000 45 -19.3021 2.00000 46 -19.2945 2.00000 47 -19.2625 2.00000 48 -19.2271 2.00000 49 -19.2118 2.00000 50 -19.1907 2.00000 51 -19.1200 2.00000 52 -19.1037 2.00000 53 -19.0985 2.00000 54 -19.0843 2.00000 55 -19.0400 2.00000 56 -19.0361 2.00000 57 -19.0360 2.00000 58 -19.0172 2.00000 59 -18.9839 2.00000 60 -18.9618 2.00000 61 -18.9274 2.00000 62 -18.9029 2.00000 63 -13.5497 2.00000 64 -13.5488 2.00000 65 -13.0125 2.00000 66 -13.0083 2.00000 67 -12.9261 2.00000 68 -12.9243 2.00000 69 -12.8789 2.00000 70 -12.8741 2.00000 71 -11.7556 2.00000 72 -11.7534 2.00000 73 -11.7532 2.00000 74 -11.7528 2.00000 75 -11.7310 2.00000 76 -11.7307 2.00000 77 -11.4275 2.00000 78 -11.4223 2.00000 79 -11.4004 2.00000 80 -11.3982 2.00000 81 -11.3932 2.00000 82 -11.3909 2.00000 83 -11.3801 2.00000 84 -11.3800 2.00000 85 -11.3550 2.00000 86 -11.3546 2.00000 87 -11.3287 2.00000 88 -11.3236 2.00000 89 -11.3012 2.00000 90 -11.3004 2.00000 91 -11.2987 2.00000 92 -11.2964 2.00000 93 -11.2873 2.00000 94 -11.2843 2.00000 95 -9.5790 2.00000 96 -9.3958 2.00000 97 -9.3698 2.00000 98 -9.2818 2.00000 99 -9.2089 2.00000 100 -9.1109 2.00000 101 -9.0915 2.00000 102 -8.9142 2.00000 103 -8.1307 2.00000 104 -8.1072 2.00000 105 -8.0402 2.00000 106 -7.9078 2.00000 107 -7.8731 2.00000 108 -7.8480 2.00000 109 -7.8167 2.00000 110 -7.7896 2.00000 111 -7.7779 2.00000 112 -7.7062 2.00000 113 -7.6847 2.00000 114 -7.6439 2.00000 115 -7.6094 2.00000 116 -7.5767 2.00000 117 -7.5681 2.00000 118 -7.5187 2.00000 119 -7.4767 2.00000 120 -7.4664 2.00000 121 -7.4385 2.00000 122 -7.3648 2.00000 123 -7.3380 2.00000 124 -7.2649 2.00000 125 -7.2234 2.00000 126 -7.1179 2.00000 127 -7.0550 2.00000 128 -7.0177 2.00000 129 -6.9101 2.00000 130 -6.8987 2.00000 131 -6.8317 2.00000 132 -6.7779 2.00000 133 -6.7719 2.00000 134 -6.7621 2.00000 135 -6.6927 2.00000 136 -6.6659 2.00000 137 -6.5243 2.00000 138 -6.4939 2.00000 139 -6.4882 2.00000 140 -6.4843 2.00000 141 -6.4386 2.00000 142 -6.3423 2.00000 143 -6.3260 2.00000 144 -6.2986 2.00000 145 -6.1260 2.00000 146 -6.0834 2.00000 147 -5.9014 2.00000 148 -5.9008 2.00000 149 -5.5315 2.00000 150 -5.4218 2.00000 151 -5.3772 2.00000 152 -5.3324 2.00000 153 -5.1415 2.00000 154 -5.1067 2.00000 155 -5.0616 2.00000 156 -5.0114 2.00000 157 -4.9788 2.00000 158 -4.8343 2.00000 159 -4.7297 2.00000 160 -4.7095 2.00000 161 -4.7088 2.00000 162 -4.6949 2.00000 163 -4.6383 2.00000 164 -4.5716 2.00000 165 -4.4818 2.00000 166 -4.4664 2.00000 167 -4.4224 2.00000 168 -4.3939 2.00000 169 -3.9570 2.00000 170 -3.9376 2.00000 171 -3.8923 2.00000 172 -3.7762 2.00000 173 -3.7624 2.00000 174 -3.7168 2.00000 175 -3.6423 2.00000 176 -3.6108 2.00000 177 -3.5310 2.00000 178 -3.5265 2.00000 179 -3.5084 2.00000 180 -3.4867 2.00000 181 -3.4633 2.00000 182 -3.4237 2.00000 183 -3.3861 2.00000 184 -3.3567 2.00000 185 -3.3191 2.00000 186 -3.3148 2.00000 187 -3.3112 2.00000 188 -3.2777 2.00000 189 -3.2697 2.00000 190 -3.2439 2.00000 191 -3.2401 2.00000 192 -3.1984 2.00000 193 -3.1951 2.00000 194 -3.1250 2.00000 195 -3.1118 2.00000 196 -3.0970 2.00000 197 -3.0278 2.00000 198 -2.9978 2.00000 199 -2.9638 2.00000 200 -2.9341 2.00000 201 -2.8849 2.00000 202 -2.8811 2.00000 203 -2.8319 2.00000 204 -2.8064 2.00000 205 -2.7831 2.00000 206 -2.7378 2.00000 207 -2.7110 2.00000 208 -2.6979 2.00000 209 -2.5957 2.00000 210 -2.5137 2.00000 211 -2.4558 2.00000 212 -2.4521 2.00000 213 -2.4105 2.00000 214 -2.3898 2.00000 215 -2.3794 2.00000 216 -2.3508 2.00000 217 -2.3309 2.00000 218 -2.2218 2.00000 219 -2.1988 2.00000 220 -2.1643 2.00000 221 -2.1268 2.00000 222 -2.1191 2.00000 223 -2.0635 2.00000 224 -1.9979 2.00000 225 -1.9646 2.00000 226 -1.9556 2.00000 227 -1.9522 2.00000 228 -1.9497 2.00000 229 -1.7008 2.00000 230 -1.6880 2.00000 231 -1.6693 2.00000 232 -1.6667 2.00000 233 -1.6596 2.00000 234 -1.6519 2.00000 235 -1.6004 2.00000 236 -1.5734 2.00000 237 -1.4893 2.00000 238 -1.4614 2.00000 239 -1.4437 2.00000 240 -1.4105 2.00000 241 -1.3546 2.00000 242 -1.3455 2.00000 243 -1.3336 2.00000 244 -1.3282 2.00000 245 -1.3091 2.00000 246 -1.2841 2.00000 247 -1.2290 2.00000 248 -1.2276 2.00000 249 -1.1815 2.00000 250 -1.1749 2.00000 251 -1.1712 2.00000 252 -1.1518 2.00000 253 -1.1253 2.00000 254 -1.0934 2.00000 255 -1.0924 2.00000 256 -1.0831 2.00000 257 -1.0756 2.00000 258 -1.0748 2.00000 259 -1.0652 2.00000 260 -1.0477 2.00000 261 -1.0203 2.00000 262 -1.0067 2.00000 263 -0.9989 2.00000 264 -0.9939 2.00000 265 -0.9867 2.00000 266 -0.9665 2.00000 267 -0.9486 2.00000 268 -0.9266 2.00000 269 -0.9171 2.00000 270 -0.8960 2.00000 271 -0.8877 2.00000 272 -0.8661 2.00000 273 -0.8323 2.00000 274 -0.8264 2.00000 275 -0.7988 2.00000 276 -0.7504 2.00000 277 -0.7190 2.00000 278 -0.6802 2.00000 279 -0.5280 2.00000 280 -0.5264 2.00000 281 5.2427 0.00000 282 5.4717 0.00000 283 5.6804 0.00000 284 5.7145 0.00000 285 5.7929 0.00000 286 5.9372 0.00000 287 6.1042 0.00000 288 6.4371 0.00000 289 6.7408 0.00000 290 6.7643 0.00000 291 6.9062 0.00000 292 7.0080 0.00000 293 7.0153 0.00000 294 7.0752 0.00000 295 7.1073 0.00000 296 7.1596 0.00000 297 7.1880 0.00000 298 7.2159 0.00000 299 7.2594 0.00000 300 7.3531 0.00000 301 7.3999 0.00000 302 7.4825 0.00000 303 7.5286 0.00000 304 7.5345 0.00000 305 7.5534 0.00000 306 7.6262 0.00000 307 7.6614 0.00000 308 7.6718 0.00000 309 7.6826 0.00000 310 7.7744 0.00000 311 7.7835 0.00000 312 7.8022 0.00000 313 7.8077 0.00000 314 7.8751 0.00000 315 7.8955 0.00000 316 7.9203 0.00000 317 7.9581 0.00000 318 7.9799 0.00000 319 8.0119 0.00000 320 8.0369 0.00000 321 8.0609 0.00000 322 8.0946 0.00000 323 8.1259 0.00000 324 8.1809 0.00000 325 8.1889 0.00000 326 8.2183 0.00000 327 8.2335 0.00000 328 8.3026 0.00000 329 8.3564 0.00000 330 8.3905 0.00000 331 8.3957 0.00000 332 8.4359 0.00000 333 8.4786 0.00000 334 8.5197 0.00000 335 8.5265 0.00000 336 8.5644 0.00000 337 8.6039 0.00000 338 8.6099 0.00000 339 8.6216 0.00000 340 8.6282 0.00000 341 8.6883 0.00000 342 8.7042 0.00000 343 8.7190 0.00000 344 8.8113 0.00000 345 8.8142 0.00000 346 8.9078 0.00000 347 8.9269 0.00000 348 8.9511 0.00000 349 8.9886 0.00000 350 8.9945 0.00000 351 9.0145 0.00000 352 9.0259 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.090 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.090 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.797 -0.000 -0.000 -16.549 -0.000 -0.000 -0.001 -0.001 -0.000 -16.799 0.000 -0.000 -16.551 0.000 -0.001 -0.001 -0.000 0.000 -16.798 -0.000 0.000 -16.550 -0.000 -0.000 -16.549 -0.000 -0.000 -16.297 -0.000 -0.000 -0.001 -0.001 -0.000 -16.551 0.000 -0.000 -16.299 0.000 -0.001 -0.001 -0.000 0.000 -16.550 -0.000 0.000 -16.298 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.000 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.013 -0.020 0.000 0.013 0.020 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.070 0.005 0.000 -0.062 0.006 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.178 0.000 0.000 -1.179 0.000 0.000 0.030 0.006 0.000 0.000 0.000 -0.013 0.070 0.000 3.046 -0.049 0.000 -1.075 0.048 0.000 0.000 0.029 -0.014 -0.005 -0.020 0.005 0.000 -0.049 3.236 0.000 0.048 -1.241 0.000 0.000 -0.016 -0.010 -0.011 0.000 0.000 -1.179 0.000 0.000 1.192 0.000 0.000 -0.024 -0.006 0.000 0.000 0.000 0.013 -0.062 0.000 -1.075 0.048 0.000 1.113 -0.047 0.000 0.000 -0.023 0.014 0.004 0.020 0.006 0.000 0.048 -1.241 0.000 -0.047 1.258 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.029 -0.016 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.014 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908292 Edisp (eV): -12.29990 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.96910 1126.96910 1126.96910 Ewald -5131.08353 -8222.05438 -7130.38157 0.00000 -0.00013 383.25214 Hartree 6067.70989 3982.06902 4421.86758 -0.00000 -0.00000 267.85775 E(xc) -2508.47287 -2513.27574 -2509.53463 0.00003 0.00000 1.11535 Local -9189.42692 -4236.18808 -5548.10560 0.00026 0.00003 -634.11828 n-local -683.46589 -693.03500 -683.01068 0.00272 -0.00305 -2.32406 augment 156.70003 170.69334 155.59996 -0.00033 0.00009 -0.40568 Kinetic 10175.17642 10399.82373 10180.31965 0.06528 -0.00077 -15.79451 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99537 -15.00586 -13.64560 0.00000 -0.00000 0.44540 ------------------------------------------------------------------------------------- Total 0.11087 -0.00386 0.07822 0.00000 0.00000 0.02810 in kB 0.11593 -0.00404 0.08179 0.00000 0.00000 0.02939 external pressure = 0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.19 direct lattice vectors reciprocal lattice vectors 19.913071931 0.000000000 -0.222130250 0.050272475 -0.062237095 0.004859341 9.956535966 8.033794015 -0.111065125 0.000000000 0.124474190 0.000000000 -0.926765461 0.000000000 9.587882662 0.001164703 0.000000000 0.104410895 length of vectors 19.914310824 12.794013841 9.632569136 0.080152298 0.124474190 0.104417391 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 -.277E-06 0.546E+02 0.125E+03 -.103E-04 -.550E+02 0.449E+00 0.136E-19 0.372E+00 0.265E-02 0.120E-06 0.636E-02 0.126E+03 0.277E-06 -.546E+02 -.125E+03 0.103E-04 0.550E+02 -.449E+00 -.136E-19 -.372E+00 -.265E-02 -.120E-06 -.636E-02 -.140E+03 -.226E-05 0.602E+02 0.140E+03 0.195E-04 -.605E+02 0.600E+00 0.000E+00 0.277E+00 -.935E-04 -.108E-06 0.627E-03 0.140E+03 0.226E-05 -.602E+02 -.140E+03 -.195E-04 0.605E+02 -.600E+00 0.000E+00 -.277E+00 0.935E-04 0.108E-06 -.627E-03 -.356E+02 -.747E+02 -.640E+02 0.350E+02 0.742E+02 0.645E+02 0.546E+00 0.541E+00 -.393E+00 0.122E-02 0.901E-03 -.271E-02 0.356E+02 -.747E+02 0.640E+02 -.350E+02 0.742E+02 -.645E+02 -.546E+00 0.541E+00 0.393E+00 -.122E-02 0.901E-03 0.271E-02 0.356E+02 0.747E+02 0.640E+02 -.350E+02 -.742E+02 -.645E+02 -.546E+00 -.541E+00 0.393E+00 -.122E-02 -.901E-03 0.271E-02 -.356E+02 0.747E+02 -.640E+02 0.350E+02 -.742E+02 0.645E+02 0.546E+00 -.541E+00 -.393E+00 0.122E-02 -.901E-03 -.271E-02 -.779E-12 -.167E-13 -.220E-11 -.389E-12 0.662E-12 -.333E-12 0.000E+00 0.000E+00 -.517E-25 0.526E-12 -.392E-12 -.203E-11 0.302E-13 -.580E-14 0.223E-13 -.101E-12 0.204E-12 0.566E-14 0.129E-25 0.000E+00 0.000E+00 -.919E-12 -.137E-11 -.474E-12 -.361E-13 -.223E-13 -.134E-13 0.126E-11 -.496E-12 0.320E-12 0.129E-25 0.000E+00 0.000E+00 -.407E-11 -.909E-12 0.150E-11 0.102E-11 0.318E-11 0.228E-11 0.135E-11 -.225E-12 0.267E-12 0.388E-25 0.000E+00 -.103E-24 -.864E-12 0.493E-12 0.251E-11 -.130E+01 0.550E+00 0.144E+01 0.128E+01 -.382E+00 -.180E+01 0.359E-01 -.143E+00 0.357E+00 -.106E-03 -.552E-03 0.791E-03 0.130E+01 0.550E+00 -.144E+01 -.128E+01 -.382E+00 0.180E+01 -.359E-01 -.143E+00 -.357E+00 0.106E-03 -.552E-03 -.791E-03 0.130E+01 -.550E+00 -.144E+01 -.128E+01 0.382E+00 0.180E+01 -.359E-01 0.143E+00 -.357E+00 0.106E-03 0.552E-03 -.791E-03 -.130E+01 -.550E+00 0.144E+01 0.128E+01 0.382E+00 -.180E+01 0.359E-01 0.143E+00 0.357E+00 -.106E-03 0.552E-03 0.791E-03 -.537E+02 0.473E+01 -.564E+01 0.528E+02 -.668E+01 0.619E+01 0.899E+00 0.197E+01 -.576E+00 0.872E-04 -.402E-02 0.249E-02 0.537E+02 0.473E+01 0.564E+01 -.528E+02 -.668E+01 -.619E+01 -.899E+00 0.197E+01 0.576E+00 -.873E-04 -.402E-02 -.249E-02 0.537E+02 -.473E+01 0.564E+01 -.528E+02 0.668E+01 -.619E+01 -.899E+00 -.197E+01 0.576E+00 -.872E-04 0.402E-02 -.249E-02 -.537E+02 -.473E+01 -.564E+01 0.528E+02 0.668E+01 0.619E+01 0.899E+00 -.197E+01 -.576E+00 0.873E-04 0.402E-02 0.249E-02 0.519E+02 -.436E+01 0.125E+02 -.545E+02 0.587E+01 -.124E+02 0.252E+01 -.150E+01 -.516E-01 0.833E-03 -.196E-03 -.225E-02 -.519E+02 -.436E+01 -.125E+02 0.545E+02 0.587E+01 0.124E+02 -.252E+01 -.150E+01 0.516E-01 -.833E-03 -.196E-03 0.225E-02 -.519E+02 0.436E+01 -.125E+02 0.545E+02 -.587E+01 0.124E+02 -.252E+01 0.150E+01 0.516E-01 -.833E-03 0.196E-03 0.225E-02 0.519E+02 0.436E+01 0.125E+02 -.545E+02 -.587E+01 -.124E+02 0.252E+01 0.150E+01 -.516E-01 0.833E-03 0.196E-03 -.225E-02 0.124E+02 -.209E-06 -.558E+02 -.128E+02 0.105E-04 0.561E+02 0.389E+00 0.000E+00 -.245E+00 0.446E-02 -.975E-07 -.607E-02 -.124E+02 0.209E-06 0.558E+02 0.128E+02 -.105E-04 -.561E+02 -.389E+00 0.000E+00 0.245E+00 -.446E-02 0.975E-07 0.607E-02 0.371E+02 -.127E-06 0.755E+02 -.377E+02 0.776E-05 -.759E+02 0.603E+00 0.000E+00 0.431E+00 0.133E-02 -.860E-07 -.109E-01 -.371E+02 0.127E-06 -.755E+02 0.377E+02 -.776E-05 0.759E+02 -.603E+00 0.000E+00 -.431E+00 -.133E-02 0.860E-07 0.109E-01 0.214E+02 -.823E+02 0.311E+02 -.216E+02 0.825E+02 -.315E+02 0.229E+00 -.164E+00 0.397E+00 0.232E-02 -.477E-02 0.282E-03 -.214E+02 -.823E+02 -.311E+02 0.216E+02 0.825E+02 0.315E+02 -.229E+00 -.164E+00 -.397E+00 -.232E-02 -.477E-02 -.282E-03 -.214E+02 0.823E+02 -.311E+02 0.216E+02 -.825E+02 0.315E+02 -.229E+00 0.164E+00 -.397E+00 -.232E-02 0.477E-02 -.282E-03 0.214E+02 0.823E+02 0.311E+02 -.216E+02 -.825E+02 -.315E+02 0.229E+00 0.164E+00 0.397E+00 0.232E-02 0.477E-02 0.282E-03 0.241E+02 -.228E+03 0.998E+02 -.341E+02 0.264E+03 -.120E+03 0.100E+02 -.353E+02 0.202E+02 -.117E-02 0.450E-02 -.589E-02 -.241E+02 -.228E+03 -.998E+02 0.341E+02 0.264E+03 0.120E+03 -.100E+02 -.353E+02 -.202E+02 0.117E-02 0.450E-02 0.589E-02 -.241E+02 0.228E+03 -.998E+02 0.341E+02 -.264E+03 0.120E+03 -.100E+02 0.353E+02 -.202E+02 0.117E-02 -.450E-02 0.589E-02 0.241E+02 0.228E+03 0.998E+02 -.341E+02 -.264E+03 -.120E+03 0.100E+02 0.353E+02 0.202E+02 -.117E-02 -.450E-02 -.589E-02 0.108E+02 0.236E+03 0.113E+03 -.196E+02 -.272E+03 -.135E+03 0.880E+01 0.359E+02 0.223E+02 0.251E-02 -.703E-02 0.167E-02 -.108E+02 0.236E+03 -.113E+03 0.196E+02 -.272E+03 0.135E+03 -.880E+01 0.359E+02 -.223E+02 -.251E-02 -.703E-02 -.167E-02 -.108E+02 -.236E+03 -.113E+03 0.196E+02 0.272E+03 0.135E+03 -.880E+01 -.359E+02 -.223E+02 -.251E-02 0.703E-02 -.167E-02 0.108E+02 -.236E+03 0.113E+03 -.196E+02 0.272E+03 -.135E+03 0.880E+01 -.359E+02 0.223E+02 0.251E-02 0.703E-02 0.167E-02 0.357E+02 0.144E+02 -.235E+03 -.498E+02 -.163E+02 0.276E+03 0.142E+02 0.197E+01 -.411E+02 0.548E-02 -.900E-02 -.386E-02 -.357E+02 0.144E+02 0.235E+03 0.498E+02 -.163E+02 -.276E+03 -.142E+02 0.197E+01 0.411E+02 -.548E-02 -.900E-02 0.386E-02 -.357E+02 -.144E+02 0.235E+03 0.498E+02 0.163E+02 -.276E+03 -.142E+02 -.197E+01 0.411E+02 -.548E-02 0.900E-02 0.386E-02 0.357E+02 -.144E+02 -.235E+03 -.498E+02 0.163E+02 0.276E+03 0.142E+02 -.197E+01 -.411E+02 0.548E-02 0.900E-02 -.386E-02 -.121E+02 -.204E+03 0.985E+02 0.373E+01 0.238E+03 -.115E+03 0.841E+01 -.340E+02 0.162E+02 -.147E-02 -.157E-02 0.597E-02 0.121E+02 -.204E+03 -.985E+02 -.373E+01 0.238E+03 0.115E+03 -.841E+01 -.340E+02 -.162E+02 0.147E-02 -.157E-02 -.597E-02 0.121E+02 0.204E+03 -.985E+02 -.373E+01 -.238E+03 0.115E+03 -.841E+01 0.340E+02 -.162E+02 0.147E-02 0.157E-02 -.597E-02 -.121E+02 0.204E+03 0.985E+02 0.373E+01 -.238E+03 -.115E+03 0.841E+01 0.340E+02 0.162E+02 -.147E-02 0.157E-02 0.597E-02 0.703E+01 0.195E+03 0.103E+03 -.173E+02 -.228E+03 -.119E+03 0.104E+02 0.322E+02 0.162E+02 -.620E-02 -.847E-02 -.375E-02 -.703E+01 0.195E+03 -.103E+03 0.173E+02 -.228E+03 0.119E+03 -.104E+02 0.322E+02 -.162E+02 0.620E-02 -.847E-02 0.375E-02 -.703E+01 -.195E+03 -.103E+03 0.173E+02 0.228E+03 0.119E+03 -.104E+02 -.322E+02 -.162E+02 0.620E-02 0.847E-02 0.375E-02 0.703E+01 -.195E+03 0.103E+03 -.173E+02 0.228E+03 -.119E+03 0.104E+02 -.322E+02 0.162E+02 -.620E-02 0.847E-02 -.375E-02 0.252E+02 -.133E+02 -.225E+03 -.378E+02 0.150E+02 0.263E+03 0.126E+02 -.166E+01 -.388E+02 0.950E-03 -.800E-03 -.224E-03 -.252E+02 -.133E+02 0.225E+03 0.378E+02 0.150E+02 -.263E+03 -.126E+02 -.166E+01 0.388E+02 -.950E-03 -.800E-03 0.224E-03 -.252E+02 0.133E+02 0.225E+03 0.378E+02 -.150E+02 -.263E+03 -.126E+02 0.166E+01 0.388E+02 -.950E-03 0.800E-03 0.224E-03 0.252E+02 0.133E+02 -.225E+03 -.378E+02 -.150E+02 0.263E+03 0.126E+02 0.166E+01 -.388E+02 0.950E-03 0.800E-03 -.224E-03 -.247E+03 -.468E+02 -.122E+02 0.288E+03 0.531E+02 0.162E+02 -.404E+02 -.630E+01 -.396E+01 -.174E-03 -.226E-02 0.108E-01 0.247E+03 -.468E+02 0.122E+02 -.288E+03 0.531E+02 -.162E+02 0.404E+02 -.630E+01 0.396E+01 0.174E-03 -.226E-02 -.108E-01 0.247E+03 0.468E+02 0.122E+02 -.288E+03 -.531E+02 -.162E+02 0.404E+02 0.630E+01 0.396E+01 0.174E-03 0.226E-02 -.108E-01 -.247E+03 0.468E+02 -.122E+02 0.288E+03 -.531E+02 0.162E+02 -.404E+02 0.630E+01 -.396E+01 -.174E-03 0.226E-02 0.108E-01 -.279E+03 0.169E+02 -.239E+01 0.326E+03 -.185E+02 0.341E+01 -.469E+02 0.163E+01 -.105E+01 -.627E-03 -.152E-02 0.358E-02 0.279E+03 0.169E+02 0.239E+01 -.326E+03 -.185E+02 -.341E+01 0.469E+02 0.163E+01 0.105E+01 0.627E-03 -.152E-02 -.358E-02 0.279E+03 -.169E+02 0.239E+01 -.326E+03 0.185E+02 -.341E+01 0.469E+02 -.163E+01 0.105E+01 0.627E-03 0.152E-02 -.358E-02 -.279E+03 -.169E+02 -.239E+01 0.326E+03 0.185E+02 0.341E+01 -.469E+02 -.163E+01 -.105E+01 -.627E-03 0.152E-02 0.358E-02 -.131E+02 0.661E-05 -.124E+03 -.729E+00 0.207E-05 0.914E+02 0.138E+02 0.000E+00 0.325E+02 0.247E-01 0.271E-06 -.945E-02 0.131E+02 -.661E-05 0.124E+03 0.729E+00 -.207E-05 -.914E+02 -.138E+02 0.000E+00 -.325E+02 -.247E-01 -.271E-06 0.945E-02 0.742E+00 0.346E-05 -.110E+03 -.494E+01 -.391E-06 0.775E+02 0.421E+01 0.000E+00 0.329E+02 -.761E-02 -.486E-07 -.380E-02 -.742E+00 -.346E-05 0.110E+03 0.494E+01 0.391E-06 -.775E+02 -.421E+01 0.000E+00 -.329E+02 0.761E-02 0.486E-07 0.380E-02 0.268E+02 0.533E+02 -.782E+00 -.316E+02 -.214E+02 -.945E+01 0.487E+01 -.319E+02 0.103E+02 -.889E-02 0.531E-02 -.667E-02 -.268E+02 0.533E+02 0.782E+00 0.316E+02 -.214E+02 0.945E+01 -.487E+01 -.319E+02 -.103E+02 0.889E-02 0.531E-02 0.667E-02 -.268E+02 -.533E+02 0.782E+00 0.316E+02 0.214E+02 0.945E+01 -.487E+01 0.319E+02 -.103E+02 0.889E-02 -.531E-02 0.667E-02 0.268E+02 -.533E+02 -.782E+00 -.316E+02 0.214E+02 -.945E+01 0.487E+01 0.319E+02 0.103E+02 -.889E-02 -.531E-02 -.667E-02 0.189E+02 -.107E+03 0.157E+03 -.536E+02 0.997E+02 -.176E+03 0.347E+02 0.687E+01 0.188E+02 -.112E-02 -.496E-02 0.802E-02 -.189E+02 -.107E+03 -.157E+03 0.536E+02 0.997E+02 0.176E+03 -.347E+02 0.687E+01 -.188E+02 0.112E-02 -.496E-02 -.802E-02 -.189E+02 0.107E+03 -.157E+03 0.536E+02 -.997E+02 0.176E+03 -.347E+02 -.687E+01 -.188E+02 0.112E-02 0.496E-02 -.802E-02 0.189E+02 0.107E+03 0.157E+03 -.536E+02 -.997E+02 -.176E+03 0.347E+02 -.687E+01 0.188E+02 -.112E-02 0.496E-02 0.802E-02 0.234E+02 0.104E+03 0.119E+03 -.605E+02 -.921E+02 -.122E+03 0.371E+02 -.118E+02 0.306E+01 -.104E-01 -.200E-02 0.160E-01 -.234E+02 0.104E+03 -.119E+03 0.605E+02 -.921E+02 0.122E+03 -.371E+02 -.118E+02 -.306E+01 0.104E-01 -.200E-02 -.160E-01 -.234E+02 -.104E+03 -.119E+03 0.605E+02 0.921E+02 0.122E+03 -.371E+02 0.118E+02 -.306E+01 0.104E-01 0.200E-02 -.160E-01 0.234E+02 -.104E+03 0.119E+03 -.605E+02 0.921E+02 -.122E+03 0.371E+02 0.118E+02 0.306E+01 -.104E-01 0.200E-02 0.160E-01 -.160E+02 0.354E+02 -.287E+02 0.375E+02 -.134E+02 0.418E+02 -.214E+02 -.220E+02 -.132E+02 0.346E-03 0.928E-03 -.260E-02 0.160E+02 0.354E+02 0.287E+02 -.375E+02 -.134E+02 -.418E+02 0.214E+02 -.220E+02 0.132E+02 -.346E-03 0.928E-03 0.260E-02 0.160E+02 -.354E+02 0.287E+02 -.375E+02 0.134E+02 -.418E+02 0.214E+02 0.220E+02 0.132E+02 -.346E-03 -.928E-03 0.260E-02 -.160E+02 -.354E+02 -.287E+02 0.375E+02 0.134E+02 0.418E+02 -.214E+02 0.220E+02 -.132E+02 0.346E-03 -.928E-03 -.260E-02 0.337E+02 -.410E-05 -.528E+02 -.620E+02 -.125E-05 0.299E+02 0.283E+02 0.000E+00 0.229E+02 -.104E-02 0.174E-07 0.149E-01 -.337E+02 0.410E-05 0.528E+02 0.620E+02 0.125E-05 -.299E+02 -.283E+02 0.000E+00 -.229E+02 0.104E-02 -.174E-07 -.149E-01 -.735E+02 0.114E-05 -.377E+02 0.814E+02 0.433E-07 0.392E+02 -.789E+01 0.000E+00 -.148E+01 0.510E-05 -.534E-07 -.684E-03 0.735E+02 -.114E-05 0.377E+02 -.814E+02 -.433E-07 -.392E+02 0.789E+01 0.000E+00 0.148E+01 -.510E-05 0.534E-07 0.684E-03 0.316E+02 0.676E-06 -.942E+02 -.356E+02 0.458E-06 0.102E+03 0.407E+01 0.424E-21 -.745E+01 0.128E-02 -.123E-07 0.479E-03 -.316E+02 -.676E-06 0.942E+02 0.356E+02 -.458E-06 -.102E+03 -.407E+01 -.424E-21 0.745E+01 -.128E-02 0.123E-07 -.479E-03 -.533E+02 0.434E-07 -.391E+02 0.600E+02 0.370E-07 0.419E+02 -.678E+01 -.212E-21 -.280E+01 0.431E-04 0.112E-07 0.167E-03 0.533E+02 -.434E-07 0.391E+02 -.600E+02 -.370E-07 -.419E+02 0.678E+01 0.212E-21 0.280E+01 -.431E-04 -.112E-07 -.167E-03 0.482E+02 -.402E-07 -.899E+02 -.534E+02 0.150E-06 0.966E+02 0.520E+01 0.212E-21 -.666E+01 0.210E-03 0.715E-08 -.687E-03 -.482E+02 0.402E-07 0.899E+02 0.534E+02 -.150E-06 -.966E+02 -.520E+01 -.212E-21 0.666E+01 -.210E-03 -.715E-08 0.687E-03 -.359E+02 0.272E+02 -.490E+02 0.402E+02 -.291E+02 0.542E+02 -.437E+01 0.190E+01 -.518E+01 -.184E-03 0.462E-03 -.862E-04 0.359E+02 0.272E+02 0.490E+02 -.402E+02 -.291E+02 -.542E+02 0.437E+01 0.190E+01 0.518E+01 0.184E-03 0.462E-03 0.862E-04 0.359E+02 -.272E+02 0.490E+02 -.402E+02 0.291E+02 -.542E+02 0.437E+01 -.190E+01 0.518E+01 0.184E-03 -.462E-03 0.862E-04 -.359E+02 -.272E+02 -.490E+02 0.402E+02 0.291E+02 0.542E+02 -.437E+01 -.190E+01 -.518E+01 -.184E-03 -.462E-03 -.862E-04 0.417E+02 0.655E+02 0.190E+02 -.459E+02 -.717E+02 -.208E+02 0.418E+01 0.614E+01 0.180E+01 -.337E-03 0.966E-03 -.841E-03 -.417E+02 0.655E+02 -.190E+02 0.459E+02 -.717E+02 0.208E+02 -.418E+01 0.614E+01 -.180E+01 0.337E-03 0.966E-03 0.841E-03 -.417E+02 -.655E+02 -.190E+02 0.459E+02 0.717E+02 0.208E+02 -.418E+01 -.614E+01 -.180E+01 0.337E-03 -.966E-03 0.841E-03 0.417E+02 -.655E+02 0.190E+02 -.459E+02 0.717E+02 -.208E+02 0.418E+01 -.614E+01 0.180E+01 -.337E-03 -.966E-03 -.841E-03 -.629E+02 -.190E+02 0.460E+02 0.700E+02 0.188E+02 -.495E+02 -.700E+01 0.277E+00 0.348E+01 0.134E-03 -.711E-03 0.307E-03 0.629E+02 -.190E+02 -.460E+02 -.700E+02 0.188E+02 0.495E+02 0.700E+01 0.277E+00 -.348E+01 -.134E-03 -.711E-03 -.307E-03 0.629E+02 0.190E+02 -.460E+02 -.700E+02 -.188E+02 0.495E+02 0.700E+01 -.277E+00 -.348E+01 -.134E-03 0.711E-03 -.307E-03 -.629E+02 0.190E+02 0.460E+02 0.700E+02 -.188E+02 -.495E+02 -.700E+01 -.277E+00 0.348E+01 0.134E-03 0.711E-03 0.307E-03 -.178E+02 -.455E+02 -.243E+02 0.190E+02 0.490E+02 0.312E+02 -.115E+01 -.354E+01 -.692E+01 -.235E-03 -.612E-03 0.362E-03 0.178E+02 -.455E+02 0.243E+02 -.190E+02 0.490E+02 -.312E+02 0.115E+01 -.354E+01 0.692E+01 0.235E-03 -.612E-03 -.362E-03 0.178E+02 0.455E+02 0.243E+02 -.190E+02 -.490E+02 -.312E+02 0.115E+01 0.354E+01 0.692E+01 0.235E-03 0.612E-03 -.362E-03 -.178E+02 0.455E+02 -.243E+02 0.190E+02 -.490E+02 0.312E+02 -.115E+01 0.354E+01 -.692E+01 -.235E-03 0.612E-03 0.362E-03 -.525E+02 0.264E+02 0.661E+02 0.581E+02 -.267E+02 -.724E+02 -.558E+01 0.306E+00 0.627E+01 0.768E-04 0.140E-03 -.211E-04 0.525E+02 0.264E+02 -.661E+02 -.581E+02 -.267E+02 0.724E+02 0.558E+01 0.306E+00 -.627E+01 -.767E-04 0.140E-03 0.211E-04 0.525E+02 -.264E+02 -.661E+02 -.581E+02 0.267E+02 0.724E+02 0.558E+01 -.306E+00 -.627E+01 -.768E-04 -.140E-03 0.211E-04 -.525E+02 -.264E+02 0.661E+02 0.581E+02 0.267E+02 -.724E+02 -.558E+01 -.306E+00 0.627E+01 0.767E-04 -.140E-03 -.211E-04 -.320E+02 0.500E+02 -.230E+02 0.348E+02 -.539E+02 0.293E+02 -.280E+01 0.398E+01 -.631E+01 -.134E-02 0.674E-03 0.147E-03 0.320E+02 0.500E+02 0.230E+02 -.348E+02 -.539E+02 -.293E+02 0.280E+01 0.398E+01 0.631E+01 0.134E-02 0.673E-03 -.147E-03 0.320E+02 -.500E+02 0.230E+02 -.348E+02 0.539E+02 -.293E+02 0.280E+01 -.398E+01 0.631E+01 0.134E-02 -.674E-03 -.147E-03 -.320E+02 -.500E+02 -.230E+02 0.348E+02 0.539E+02 0.293E+02 -.280E+01 -.398E+01 -.631E+01 -.134E-02 -.673E-03 0.147E-03 -.287E+01 0.802E+02 -.272E+01 0.361E+01 -.879E+02 0.209E+01 -.767E+00 0.767E+01 0.620E+00 -.512E-04 0.102E-03 -.236E-03 0.287E+01 0.802E+02 0.272E+01 -.361E+01 -.879E+02 -.209E+01 0.767E+00 0.767E+01 -.620E+00 0.512E-04 0.102E-03 0.236E-03 0.287E+01 -.802E+02 0.272E+01 -.361E+01 0.879E+02 -.209E+01 0.767E+00 -.767E+01 -.620E+00 0.512E-04 -.102E-03 0.236E-03 -.287E+01 -.802E+02 -.272E+01 0.361E+01 0.879E+02 0.209E+01 -.767E+00 -.767E+01 0.620E+00 -.512E-04 -.102E-03 -.236E-03 0.467E+02 -.103E+02 0.215E+02 -.535E+02 0.121E+02 -.254E+02 0.677E+01 -.179E+01 0.384E+01 -.652E-04 -.371E-04 0.798E-06 -.467E+02 -.103E+02 -.215E+02 0.535E+02 0.121E+02 0.254E+02 -.677E+01 -.179E+01 -.384E+01 0.652E-04 -.371E-04 -.808E-06 -.467E+02 0.103E+02 -.215E+02 0.535E+02 -.121E+02 0.254E+02 -.677E+01 0.179E+01 -.384E+01 0.652E-04 0.371E-04 -.798E-06 0.467E+02 0.103E+02 0.215E+02 -.535E+02 -.121E+02 -.254E+02 0.677E+01 0.179E+01 0.384E+01 -.652E-04 0.371E-04 0.808E-06 -.594E+02 -.891E-06 0.160E+02 0.664E+02 -.129E-05 -.185E+02 -.705E+01 0.000E+00 0.249E+01 0.115E-02 0.195E-07 0.506E-03 0.594E+02 0.891E-06 -.160E+02 -.664E+02 0.129E-05 0.185E+02 0.705E+01 0.000E+00 -.249E+01 -.115E-02 -.195E-07 -.506E-03 0.134E+02 -.514E-08 -.803E+02 -.138E+02 -.117E-06 0.885E+02 0.425E+00 0.000E+00 -.814E+01 0.180E-03 0.101E-07 -.272E-03 -.134E+02 0.514E-08 0.803E+02 0.138E+02 0.117E-06 -.885E+02 -.425E+00 0.000E+00 0.814E+01 -.180E-03 -.101E-07 0.272E-03 ----------------------------------------------------------------------------------------------- -.715E-10 -.114E-10 0.978E-10 -.103E-12 0.575E-13 0.483E-12 0.294E-13 -.711E-14 0.213E-13 0.217E-10 0.431E-10 -.136E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43611 -0.00000 3.86752 0.002393 -0.000000 -0.002764 5.55019 -0.00000 5.49824 -0.002393 -0.000000 0.002764 2.93934 -0.00000 8.90525 -0.003777 -0.000000 0.003963 16.04697 -0.00000 0.46050 0.003777 -0.000000 -0.003963 23.02145 4.93794 7.80372 0.003413 0.001590 -0.006986 15.87792 4.93794 1.33990 -0.003413 0.001590 0.006986 5.92139 3.09585 1.45097 -0.003413 -0.001590 0.006986 13.06492 3.09585 7.91479 0.003413 -0.001590 -0.006986 9.49315 -0.00000 4.68288 -0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51489 4.01690 4.73841 -0.000000 -0.000000 0.000000 14.47142 4.01690 4.62734 -0.000000 -0.000000 0.000000 19.71594 4.01848 2.14162 0.015817 0.003262 0.002760 19.18344 4.01848 7.00200 -0.015817 0.003262 -0.002760 9.22691 4.01531 7.11306 -0.015817 -0.003262 -0.002760 9.75940 4.01531 2.25269 0.015817 -0.003262 0.002760 21.34599 5.27867 4.72208 -0.007721 0.005458 0.000467 17.55338 5.27867 4.42154 0.007721 0.005458 -0.000467 7.59685 2.75513 4.53261 0.007721 -0.005458 -0.000467 11.38946 2.75513 4.83315 -0.007721 -0.005458 0.000467 17.05509 2.75429 9.27205 0.004602 0.006136 0.001328 21.84429 2.75429 -0.12843 -0.004602 0.006136 -0.001328 11.88776 5.27951 -0.01737 -0.004602 -0.006136 -0.001328 7.09855 5.27951 9.38312 0.004602 -0.006136 0.001328 3.90211 -0.00000 2.57113 -0.000297 -0.000000 0.002386 15.08420 -0.00000 6.79462 0.000297 -0.000000 -0.002386 2.27616 -0.00000 5.81964 -0.008440 -0.000000 0.001504 16.71015 -0.00000 3.54611 0.008440 -0.000000 -0.001504 23.43662 6.24015 1.01420 -0.001679 0.004144 -0.005061 15.46276 6.24015 8.12942 0.001679 0.004144 0.005061 5.50623 1.79364 8.24049 0.001679 -0.004144 0.005061 13.48008 1.79364 1.12526 -0.001679 -0.004144 -0.005061 20.45350 3.86562 8.58746 0.003878 -0.009102 0.010585 18.44588 3.86562 0.55617 -0.003878 -0.009102 -0.010585 8.48934 4.16817 0.66723 -0.003878 0.009102 -0.010585 10.49697 4.16817 8.69852 0.003878 0.009102 0.010585 20.93606 4.17222 3.82892 -0.006923 -0.006872 -0.002688 17.96332 4.17222 5.31470 0.006923 -0.006872 0.002688 8.00678 3.86157 5.42576 0.006923 0.006872 0.002688 10.97953 3.86157 3.93999 -0.006923 0.006872 -0.002688 20.76819 5.09152 6.06754 -0.012061 0.000136 -0.000002 18.13119 5.09152 3.07608 0.012061 0.000136 0.000002 8.17465 2.94228 3.18715 0.012061 -0.000136 0.000002 10.81166 2.94228 6.17861 -0.012061 -0.000136 -0.000002 20.90114 6.59356 4.13623 -0.000006 0.006489 -0.005201 17.99824 6.59356 5.00739 0.000006 0.006489 0.005201 8.04171 1.44023 5.11846 0.000006 -0.006489 0.005201 10.94460 1.44023 4.24729 -0.000006 -0.006489 -0.005201 20.40152 1.45257 8.88481 0.000881 0.003981 0.010038 18.49786 1.45257 0.25881 -0.000881 0.003981 -0.010038 8.54133 6.58123 0.36987 -0.000881 -0.003981 -0.010038 10.44498 6.58123 8.99588 0.000881 -0.003981 0.010038 21.30772 2.95634 1.24931 0.000839 0.002637 0.001228 17.59166 2.95634 7.89431 -0.000839 0.002637 -0.001228 7.63512 5.07745 8.00538 -0.000839 -0.002637 -0.001228 11.35119 5.07745 1.36038 0.000839 -0.002637 0.001228 22.83295 5.34858 4.82325 0.009251 0.004792 -0.010980 16.06643 5.34858 4.32038 -0.009251 0.004792 0.010980 6.10989 2.68522 4.43144 -0.009251 -0.004792 0.010980 12.87641 2.68522 4.93431 0.009251 -0.004792 -0.010980 3.40153 2.69941 0.11279 0.000566 -0.000926 0.005027 15.58478 2.69941 9.25297 -0.000566 -0.000926 -0.005027 25.54131 5.33438 9.14190 -0.000566 0.000926 -0.005027 13.35806 5.33438 0.00172 0.000566 0.000926 0.005027 0.73116 -0.00000 1.93988 -0.005001 -0.000000 0.003929 18.25515 -0.00000 7.42587 0.005001 -0.000000 -0.003929 10.01555 -0.00000 6.64790 -0.001196 -0.000000 -0.000643 8.97076 -0.00000 2.71785 0.001196 -0.000000 0.000643 3.66140 2.74984 6.13419 0.008606 -0.022648 0.019171 15.32491 2.74984 3.23156 -0.008606 -0.022648 -0.019171 25.28144 5.28395 3.12050 -0.008606 0.022648 -0.019171 13.61793 5.28395 6.02312 0.008606 0.022648 0.019171 20.44331 5.84417 1.49389 -0.006487 0.001380 -0.002426 18.45607 5.84417 7.64973 0.006487 0.001380 0.002426 8.49954 2.18963 7.76079 0.006487 -0.001380 0.002426 10.48677 2.18963 1.60496 -0.006487 -0.001380 -0.002426 19.85619 2.20266 6.23192 -0.001949 0.008921 -0.004579 19.04319 2.20266 2.91170 0.001949 0.008921 0.004579 9.08666 5.83113 3.02277 0.001949 -0.008921 0.004579 9.89965 5.83113 6.34299 -0.001949 -0.008921 -0.004579 3.60936 2.99834 3.20240 -0.003116 0.005707 -0.001757 15.37694 2.99834 6.16335 0.003116 0.005707 0.001757 25.33348 5.03546 6.05229 0.003116 -0.005707 0.001757 13.56590 5.03546 3.09134 -0.003116 -0.005707 -0.001757 12.29801 -0.00000 7.91450 0.007172 -0.000000 -0.006057 6.68830 -0.00000 1.45126 -0.007172 -0.000000 0.006057 1.69437 -0.00000 2.13700 -0.003132 -0.000000 -0.006176 17.29194 -0.00000 7.22875 0.003132 -0.000000 0.006176 0.27632 -0.00000 2.79818 0.003622 -0.000000 0.010628 18.70998 -0.00000 6.56757 -0.003622 -0.000000 -0.010628 10.93379 -0.00000 7.04418 -0.010033 -0.000000 -0.011901 8.05252 -0.00000 2.32157 0.010033 -0.000000 0.011901 9.42189 -0.00000 7.41713 0.005754 -0.000000 -0.004118 9.56442 -0.00000 1.94862 -0.005754 -0.000000 0.004118 4.28163 2.45613 6.87059 -0.012573 0.003203 -0.018678 14.70468 2.45613 2.49516 0.012573 0.003203 0.018678 24.66122 5.57766 2.38409 0.012573 -0.003203 0.018678 14.23816 5.57766 6.75953 -0.012573 -0.003203 -0.018678 3.13237 1.94110 5.90915 0.004992 0.002262 -0.000418 15.85394 1.94110 3.45661 -0.004992 0.002262 0.000418 25.81047 6.09269 3.34554 -0.004992 -0.002262 0.000418 13.08890 6.09269 5.79808 0.004992 -0.002262 -0.000418 21.33937 5.81202 1.07574 0.005941 -0.002917 -0.009322 17.56001 5.81202 8.06788 -0.005941 -0.002917 0.009322 7.60347 2.22178 8.17895 -0.005941 0.002917 0.009322 11.38283 2.22178 1.18680 0.005941 0.002917 -0.009322 20.61114 6.28568 2.36210 -0.000937 0.003320 -0.000889 18.28824 6.28568 6.78152 0.000937 0.003320 0.000889 8.33170 1.74812 6.89259 0.000937 -0.003320 0.000889 10.65460 1.74812 2.47316 -0.000937 -0.003320 -0.000889 20.52143 2.16327 5.52094 0.005642 0.002832 -0.014561 18.37795 2.16327 3.62269 -0.005642 0.002832 0.014561 8.42142 5.87053 3.73375 -0.005642 -0.002832 0.014561 10.56489 5.87053 5.63200 0.005642 -0.002832 -0.014561 20.22664 1.70884 7.00192 -0.001562 -0.004397 -0.010456 18.67274 1.70884 2.14170 0.001562 -0.004397 0.010456 8.71620 6.32496 2.25277 0.001562 0.004397 0.010456 10.27011 6.32496 7.11298 -0.001562 0.004397 -0.010456 3.69874 2.01665 3.11698 -0.004997 -0.003061 0.004130 15.28757 2.01665 6.24877 0.004997 -0.003061 -0.004130 25.24410 6.01715 6.13771 0.004997 0.003061 -0.004130 13.65527 6.01715 3.00592 -0.004997 0.003061 0.004130 22.68330 3.20660 2.50405 0.004698 0.000210 0.003391 16.21608 3.20660 6.63957 -0.004698 0.000210 -0.003391 6.25954 4.82719 6.75063 -0.004698 -0.000210 -0.003391 12.72677 4.82719 2.61512 0.004698 -0.000210 0.003391 13.24403 -0.00000 7.61247 -0.011063 -0.000000 0.011073 5.74228 -0.00000 1.75328 0.011063 -0.000000 -0.011073 12.27486 -0.00000 8.89513 0.010374 -0.000000 -0.008758 6.71145 -0.00000 0.47062 -0.010374 -0.000000 0.008758 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8530348156 eV energy without entropy= -689.8530348156 energy(sigma->0) = -689.85303482 d Force = 0.2340457E-03[ 0.211E-03, 0.257E-03] d Energy = 0.2488506E-03-0.148E-04 d Force = 0.8771010E-01[ 0.876E-01, 0.878E-01] d Ewald = 0.3221729E-01 0.555E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1219365E-03 (-0.2217768E-01) number of electron 560.0000002 magnetization augmentation part 35.0837768 magnetization free energy = -0.677553023736E+03 energy without entropy= -0.677553023736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3999120E-03 (-0.4803658E-03) number of electron 560.0000002 magnetization augmentation part 35.0833209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9329 0.9329 free energy = -0.677553423648E+03 energy without entropy= -0.677553423648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3057771E-04 (-0.1074719E-04) number of electron 560.0000002 magnetization augmentation part 35.0835805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 1.0438 1.7044 free energy = -0.677553393071E+03 energy without entropy= -0.677553393071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9687014E-05 (-0.8471238E-05) number of electron 560.0000002 magnetization augmentation part 35.0835805 magnetization free energy = -0.677553383384E+03 energy without entropy= -0.677553383384E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5367 2 -35.5367 3 -35.1569 4 -35.1569 5 -35.0859 6 -35.0859 7 -35.0859 8 -35.0859 9 -39.1787 10 -39.2089 11 -39.0817 12 -39.0817 13 -39.0794 14 -39.0794 15 -39.0794 16 -39.0794 17 -95.1611 18 -95.1611 19 -95.1611 20 -95.1611 21 -94.8737 22 -94.8737 23 -94.8737 24 -94.8737 25 -93.8962 26 -93.8962 27 -93.3503 28 -93.3503 29 -93.2648 30 -93.2648 31 -93.2648 32 -93.2648 33 -74.4368 34 -74.4368 35 -74.4368 36 -74.4368 37 -74.6599 38 -74.6599 39 -74.6599 40 -74.6599 41 -74.6460 42 -74.6460 43 -74.6460 44 -74.6460 45 -74.8394 46 -74.8394 47 -74.8394 48 -74.8394 49 -74.6109 50 -74.6109 51 -74.6109 52 -74.6109 53 -74.5360 54 -74.5360 55 -74.5360 56 -74.5360 57 -74.7303 58 -74.7303 59 -74.7303 60 -74.7303 61 -74.2014 62 -74.2014 63 -74.2014 64 -74.2014 65 -75.2448 66 -75.2448 67 -74.9189 68 -74.9189 69 -75.1265 70 -75.1265 71 -75.1265 72 -75.1265 73 -74.8749 74 -74.8749 75 -74.8749 76 -74.8749 77 -75.3653 78 -75.3653 79 -75.3653 80 -75.3653 81 -75.1584 82 -75.1584 83 -75.1584 84 -75.1584 85 -75.1107 86 -75.1107 87 -38.7662 88 -38.7662 89 -39.1532 90 -39.1532 91 -38.0582 92 -38.0582 93 -38.9942 94 -38.9942 95 -38.2666 96 -38.2666 97 -38.2666 98 -38.2666 99 -38.5912 100 -38.5912 101 -38.5912 102 -38.5912 103 -38.2622 104 -38.2623 105 -38.2622 106 -38.2623 107 -38.5146 108 -38.5146 109 -38.5146 110 -38.5146 111 -39.1284 112 -39.1284 113 -39.1284 114 -39.1284 115 -38.8073 116 -38.8073 117 -38.8073 118 -38.8073 119 -38.6439 120 -38.6439 121 -38.6439 122 -38.6439 123 -38.5096 124 -38.5096 125 -38.5096 126 -38.5096 127 -38.6100 128 -38.6100 129 -38.7855 130 -38.7855 E-fermi : -0.2834 XC(G=0): -8.5162 alpha+bet : -7.6891 Fermi energy: -0.2834479421 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2528 2.00000 2 -28.2528 2.00000 3 -27.8911 2.00000 4 -27.8910 2.00000 5 -27.8147 2.00000 6 -27.8147 2.00000 7 -27.8087 2.00000 8 -27.8086 2.00000 9 -23.5819 2.00000 10 -23.5734 2.00000 11 -23.5164 2.00000 12 -23.5136 2.00000 13 -23.2759 2.00000 14 -23.2703 2.00000 15 -23.2162 2.00000 16 -23.2118 2.00000 17 -20.1289 2.00000 18 -20.1045 2.00000 19 -20.0675 2.00000 20 -20.0448 2.00000 21 -19.9620 2.00000 22 -19.9420 2.00000 23 -19.9237 2.00000 24 -19.9199 2.00000 25 -19.8849 2.00000 26 -19.8652 2.00000 27 -19.8292 2.00000 28 -19.8278 2.00000 29 -19.7345 2.00000 30 -19.7308 2.00000 31 -19.7094 2.00000 32 -19.6974 2.00000 33 -19.6960 2.00000 34 -19.6808 2.00000 35 -19.6707 2.00000 36 -19.6606 2.00000 37 -19.4410 2.00000 38 -19.4070 2.00000 39 -19.3952 2.00000 40 -19.3871 2.00000 41 -19.3457 2.00000 42 -19.3451 2.00000 43 -19.3243 2.00000 44 -19.3200 2.00000 45 -19.3070 2.00000 46 -19.3029 2.00000 47 -19.2498 2.00000 48 -19.2397 2.00000 49 -19.2169 2.00000 50 -19.1768 2.00000 51 -19.1215 2.00000 52 -19.1049 2.00000 53 -19.1000 2.00000 54 -19.0858 2.00000 55 -19.0380 2.00000 56 -19.0359 2.00000 57 -19.0334 2.00000 58 -19.0173 2.00000 59 -18.9828 2.00000 60 -18.9608 2.00000 61 -18.9255 2.00000 62 -18.9006 2.00000 63 -13.5466 2.00000 64 -13.5453 2.00000 65 -13.0113 2.00000 66 -13.0063 2.00000 67 -12.9319 2.00000 68 -12.9298 2.00000 69 -12.8783 2.00000 70 -12.8755 2.00000 71 -11.7535 2.00000 72 -11.7517 2.00000 73 -11.7510 2.00000 74 -11.7510 2.00000 75 -11.7276 2.00000 76 -11.7274 2.00000 77 -11.4264 2.00000 78 -11.4207 2.00000 79 -11.3997 2.00000 80 -11.3970 2.00000 81 -11.3910 2.00000 82 -11.3906 2.00000 83 -11.3796 2.00000 84 -11.3774 2.00000 85 -11.3553 2.00000 86 -11.3539 2.00000 87 -11.3284 2.00000 88 -11.3242 2.00000 89 -11.3018 2.00000 90 -11.2991 2.00000 91 -11.2989 2.00000 92 -11.2966 2.00000 93 -11.2871 2.00000 94 -11.2847 2.00000 95 -9.6230 2.00000 96 -9.4563 2.00000 97 -9.4160 2.00000 98 -9.2590 2.00000 99 -9.2530 2.00000 100 -9.0262 2.00000 101 -9.0161 2.00000 102 -8.8669 2.00000 103 -8.1755 2.00000 104 -8.0478 2.00000 105 -7.9649 2.00000 106 -7.8958 2.00000 107 -7.8918 2.00000 108 -7.8608 2.00000 109 -7.8173 2.00000 110 -7.7914 2.00000 111 -7.7819 2.00000 112 -7.6903 2.00000 113 -7.6763 2.00000 114 -7.6492 2.00000 115 -7.6285 2.00000 116 -7.6188 2.00000 117 -7.5634 2.00000 118 -7.5370 2.00000 119 -7.4914 2.00000 120 -7.4843 2.00000 121 -7.4262 2.00000 122 -7.3435 2.00000 123 -7.3424 2.00000 124 -7.2352 2.00000 125 -7.1558 2.00000 126 -7.1521 2.00000 127 -7.1244 2.00000 128 -7.0398 2.00000 129 -6.9430 2.00000 130 -6.8996 2.00000 131 -6.8082 2.00000 132 -6.8012 2.00000 133 -6.7679 2.00000 134 -6.7459 2.00000 135 -6.7016 2.00000 136 -6.6666 2.00000 137 -6.5464 2.00000 138 -6.5450 2.00000 139 -6.5404 2.00000 140 -6.4217 2.00000 141 -6.3999 2.00000 142 -6.3949 2.00000 143 -6.2727 2.00000 144 -6.2652 2.00000 145 -6.1106 2.00000 146 -6.1070 2.00000 147 -5.9209 2.00000 148 -5.8810 2.00000 149 -5.5300 2.00000 150 -5.4953 2.00000 151 -5.3560 2.00000 152 -5.3370 2.00000 153 -5.1305 2.00000 154 -5.0807 2.00000 155 -5.0649 2.00000 156 -5.0120 2.00000 157 -5.0073 2.00000 158 -4.8436 2.00000 159 -4.7489 2.00000 160 -4.7328 2.00000 161 -4.7267 2.00000 162 -4.6214 2.00000 163 -4.6125 2.00000 164 -4.5690 2.00000 165 -4.5116 2.00000 166 -4.4818 2.00000 167 -4.3286 2.00000 168 -4.3141 2.00000 169 -3.9696 2.00000 170 -3.8816 2.00000 171 -3.8536 2.00000 172 -3.8191 2.00000 173 -3.7861 2.00000 174 -3.7598 2.00000 175 -3.6808 2.00000 176 -3.6492 2.00000 177 -3.6384 2.00000 178 -3.6053 2.00000 179 -3.5661 2.00000 180 -3.5178 2.00000 181 -3.4289 2.00000 182 -3.4169 2.00000 183 -3.4121 2.00000 184 -3.4012 2.00000 185 -3.3632 2.00000 186 -3.3446 2.00000 187 -3.3206 2.00000 188 -3.2908 2.00000 189 -3.2868 2.00000 190 -3.2629 2.00000 191 -3.2055 2.00000 192 -3.1603 2.00000 193 -3.1434 2.00000 194 -3.1202 2.00000 195 -3.0827 2.00000 196 -3.0118 2.00000 197 -2.9996 2.00000 198 -2.9898 2.00000 199 -2.9686 2.00000 200 -2.9146 2.00000 201 -2.8993 2.00000 202 -2.8288 2.00000 203 -2.7668 2.00000 204 -2.7589 2.00000 205 -2.7489 2.00000 206 -2.7138 2.00000 207 -2.7005 2.00000 208 -2.6863 2.00000 209 -2.5689 2.00000 210 -2.5540 2.00000 211 -2.4651 2.00000 212 -2.4401 2.00000 213 -2.4301 2.00000 214 -2.4208 2.00000 215 -2.3681 2.00000 216 -2.3530 2.00000 217 -2.3491 2.00000 218 -2.2808 2.00000 219 -2.2683 2.00000 220 -2.1933 2.00000 221 -2.1161 2.00000 222 -2.1012 2.00000 223 -2.0986 2.00000 224 -1.9682 2.00000 225 -1.9668 2.00000 226 -1.9534 2.00000 227 -1.9339 2.00000 228 -1.9228 2.00000 229 -1.7153 2.00000 230 -1.7117 2.00000 231 -1.7093 2.00000 232 -1.6900 2.00000 233 -1.6576 2.00000 234 -1.6517 2.00000 235 -1.6001 2.00000 236 -1.5602 2.00000 237 -1.4575 2.00000 238 -1.4536 2.00000 239 -1.4507 2.00000 240 -1.3827 2.00000 241 -1.3496 2.00000 242 -1.3402 2.00000 243 -1.3330 2.00000 244 -1.3287 2.00000 245 -1.2950 2.00000 246 -1.2492 2.00000 247 -1.2487 2.00000 248 -1.2290 2.00000 249 -1.2211 2.00000 250 -1.2040 2.00000 251 -1.1668 2.00000 252 -1.1378 2.00000 253 -1.1280 2.00000 254 -1.1084 2.00000 255 -1.1022 2.00000 256 -1.0899 2.00000 257 -1.0723 2.00000 258 -1.0630 2.00000 259 -1.0415 2.00000 260 -1.0355 2.00000 261 -1.0176 2.00000 262 -1.0170 2.00000 263 -1.0092 2.00000 264 -1.0058 2.00000 265 -0.9944 2.00000 266 -0.9784 2.00000 267 -0.9320 2.00000 268 -0.9264 2.00000 269 -0.9015 2.00000 270 -0.8772 2.00000 271 -0.8383 2.00000 272 -0.8382 2.00000 273 -0.8315 2.00000 274 -0.8014 2.00000 275 -0.7269 2.00000 276 -0.7260 2.00000 277 -0.7245 2.00000 278 -0.7216 2.00000 279 -0.5314 2.00000 280 -0.5205 2.00000 281 4.4208 0.00000 282 5.5509 0.00000 283 5.7318 0.00000 284 6.0347 0.00000 285 6.1522 0.00000 286 6.3202 0.00000 287 6.3799 0.00000 288 6.4409 0.00000 289 6.5879 0.00000 290 6.6780 0.00000 291 6.7934 0.00000 292 6.8761 0.00000 293 6.9517 0.00000 294 6.9703 0.00000 295 7.1144 0.00000 296 7.1371 0.00000 297 7.1636 0.00000 298 7.2168 0.00000 299 7.3681 0.00000 300 7.4402 0.00000 301 7.4436 0.00000 302 7.4588 0.00000 303 7.5372 0.00000 304 7.5405 0.00000 305 7.5572 0.00000 306 7.5916 0.00000 307 7.5927 0.00000 308 7.6895 0.00000 309 7.7272 0.00000 310 7.7491 0.00000 311 7.7892 0.00000 312 7.7928 0.00000 313 7.8105 0.00000 314 7.8999 0.00000 315 7.9021 0.00000 316 7.9088 0.00000 317 7.9594 0.00000 318 7.9625 0.00000 319 7.9902 0.00000 320 8.0313 0.00000 321 8.0357 0.00000 322 8.0767 0.00000 323 8.1121 0.00000 324 8.1821 0.00000 325 8.2238 0.00000 326 8.2289 0.00000 327 8.2344 0.00000 328 8.2543 0.00000 329 8.3304 0.00000 330 8.3678 0.00000 331 8.4129 0.00000 332 8.4570 0.00000 333 8.4589 0.00000 334 8.4730 0.00000 335 8.4917 0.00000 336 8.5441 0.00000 337 8.5536 0.00000 338 8.5729 0.00000 339 8.6705 0.00000 340 8.6913 0.00000 341 8.6932 0.00000 342 8.7175 0.00000 343 8.7325 0.00000 344 8.7548 0.00000 345 8.7756 0.00000 346 8.8208 0.00000 347 8.8582 0.00000 348 8.8959 0.00000 349 8.9174 0.00000 350 8.9971 0.00000 351 9.0018 0.00000 352 9.0051 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2528 2.00000 2 -28.2528 2.00000 3 -27.8910 2.00000 4 -27.8910 2.00000 5 -27.8147 2.00000 6 -27.8147 2.00000 7 -27.8086 2.00000 8 -27.8086 2.00000 9 -23.5812 2.00000 10 -23.5741 2.00000 11 -23.5172 2.00000 12 -23.5128 2.00000 13 -23.2763 2.00000 14 -23.2699 2.00000 15 -23.2157 2.00000 16 -23.2122 2.00000 17 -20.1288 2.00000 18 -20.1040 2.00000 19 -20.0678 2.00000 20 -20.0457 2.00000 21 -19.9602 2.00000 22 -19.9409 2.00000 23 -19.9234 2.00000 24 -19.9215 2.00000 25 -19.8854 2.00000 26 -19.8654 2.00000 27 -19.8293 2.00000 28 -19.8284 2.00000 29 -19.7328 2.00000 30 -19.7322 2.00000 31 -19.7128 2.00000 32 -19.6969 2.00000 33 -19.6918 2.00000 34 -19.6787 2.00000 35 -19.6750 2.00000 36 -19.6593 2.00000 37 -19.4389 2.00000 38 -19.4072 2.00000 39 -19.3972 2.00000 40 -19.3880 2.00000 41 -19.3499 2.00000 42 -19.3410 2.00000 43 -19.3231 2.00000 44 -19.3217 2.00000 45 -19.3068 2.00000 46 -19.3006 2.00000 47 -19.2566 2.00000 48 -19.2359 2.00000 49 -19.2097 2.00000 50 -19.1821 2.00000 51 -19.1206 2.00000 52 -19.1051 2.00000 53 -19.0997 2.00000 54 -19.0865 2.00000 55 -19.0379 2.00000 56 -19.0361 2.00000 57 -19.0339 2.00000 58 -19.0166 2.00000 59 -18.9828 2.00000 60 -18.9607 2.00000 61 -18.9255 2.00000 62 -18.9007 2.00000 63 -13.5459 2.00000 64 -13.5459 2.00000 65 -13.0091 2.00000 66 -13.0086 2.00000 67 -12.9311 2.00000 68 -12.9308 2.00000 69 -12.8769 2.00000 70 -12.8765 2.00000 71 -11.7529 2.00000 72 -11.7523 2.00000 73 -11.7512 2.00000 74 -11.7508 2.00000 75 -11.7275 2.00000 76 -11.7274 2.00000 77 -11.4241 2.00000 78 -11.4240 2.00000 79 -11.3992 2.00000 80 -11.3990 2.00000 81 -11.3883 2.00000 82 -11.3880 2.00000 83 -11.3807 2.00000 84 -11.3801 2.00000 85 -11.3543 2.00000 86 -11.3543 2.00000 87 -11.3262 2.00000 88 -11.3261 2.00000 89 -11.3006 2.00000 90 -11.3002 2.00000 91 -11.2983 2.00000 92 -11.2981 2.00000 93 -11.2857 2.00000 94 -11.2857 2.00000 95 -9.6119 2.00000 96 -9.4849 2.00000 97 -9.4018 2.00000 98 -9.2861 2.00000 99 -9.1992 2.00000 100 -9.0764 2.00000 101 -8.9864 2.00000 102 -8.8716 2.00000 103 -8.1667 2.00000 104 -8.0496 2.00000 105 -7.9954 2.00000 106 -7.8953 2.00000 107 -7.8716 2.00000 108 -7.8574 2.00000 109 -7.8108 2.00000 110 -7.8095 2.00000 111 -7.7405 2.00000 112 -7.7390 2.00000 113 -7.6530 2.00000 114 -7.6488 2.00000 115 -7.6119 2.00000 116 -7.6035 2.00000 117 -7.5675 2.00000 118 -7.5645 2.00000 119 -7.4881 2.00000 120 -7.4795 2.00000 121 -7.4159 2.00000 122 -7.3594 2.00000 123 -7.3066 2.00000 124 -7.2487 2.00000 125 -7.1747 2.00000 126 -7.1506 2.00000 127 -7.1283 2.00000 128 -7.1176 2.00000 129 -6.8870 2.00000 130 -6.8714 2.00000 131 -6.8338 2.00000 132 -6.8018 2.00000 133 -6.7611 2.00000 134 -6.7106 2.00000 135 -6.7025 2.00000 136 -6.6633 2.00000 137 -6.5915 2.00000 138 -6.5516 2.00000 139 -6.5234 2.00000 140 -6.4182 2.00000 141 -6.4072 2.00000 142 -6.3930 2.00000 143 -6.2688 2.00000 144 -6.2669 2.00000 145 -6.1170 2.00000 146 -6.0986 2.00000 147 -5.9131 2.00000 148 -5.8894 2.00000 149 -5.5191 2.00000 150 -5.5026 2.00000 151 -5.3756 2.00000 152 -5.3336 2.00000 153 -5.1085 2.00000 154 -5.0923 2.00000 155 -5.0705 2.00000 156 -5.0189 2.00000 157 -4.9338 2.00000 158 -4.9019 2.00000 159 -4.7540 2.00000 160 -4.7473 2.00000 161 -4.6626 2.00000 162 -4.6419 2.00000 163 -4.6024 2.00000 164 -4.5853 2.00000 165 -4.5104 2.00000 166 -4.5013 2.00000 167 -4.3361 2.00000 168 -4.3106 2.00000 169 -3.9793 2.00000 170 -3.8957 2.00000 171 -3.8335 2.00000 172 -3.8169 2.00000 173 -3.7829 2.00000 174 -3.7541 2.00000 175 -3.6981 2.00000 176 -3.6862 2.00000 177 -3.6039 2.00000 178 -3.5982 2.00000 179 -3.5717 2.00000 180 -3.5389 2.00000 181 -3.4226 2.00000 182 -3.4205 2.00000 183 -3.3976 2.00000 184 -3.3874 2.00000 185 -3.3447 2.00000 186 -3.3427 2.00000 187 -3.3244 2.00000 188 -3.3153 2.00000 189 -3.2763 2.00000 190 -3.2607 2.00000 191 -3.2145 2.00000 192 -3.1423 2.00000 193 -3.1358 2.00000 194 -3.1087 2.00000 195 -3.0820 2.00000 196 -3.0468 2.00000 197 -3.0412 2.00000 198 -2.9940 2.00000 199 -2.9487 2.00000 200 -2.8916 2.00000 201 -2.8653 2.00000 202 -2.8535 2.00000 203 -2.7559 2.00000 204 -2.7546 2.00000 205 -2.7335 2.00000 206 -2.7187 2.00000 207 -2.7060 2.00000 208 -2.6905 2.00000 209 -2.5787 2.00000 210 -2.5467 2.00000 211 -2.4562 2.00000 212 -2.4535 2.00000 213 -2.4078 2.00000 214 -2.4069 2.00000 215 -2.3647 2.00000 216 -2.3626 2.00000 217 -2.3564 2.00000 218 -2.3200 2.00000 219 -2.2703 2.00000 220 -2.1721 2.00000 221 -2.1178 2.00000 222 -2.1038 2.00000 223 -2.0896 2.00000 224 -1.9768 2.00000 225 -1.9716 2.00000 226 -1.9459 2.00000 227 -1.9427 2.00000 228 -1.9275 2.00000 229 -1.7117 2.00000 230 -1.7090 2.00000 231 -1.6975 2.00000 232 -1.6817 2.00000 233 -1.6740 2.00000 234 -1.6300 2.00000 235 -1.5845 2.00000 236 -1.5806 2.00000 237 -1.4723 2.00000 238 -1.4702 2.00000 239 -1.4336 2.00000 240 -1.3725 2.00000 241 -1.3721 2.00000 242 -1.3454 2.00000 243 -1.3179 2.00000 244 -1.3136 2.00000 245 -1.2889 2.00000 246 -1.2627 2.00000 247 -1.2545 2.00000 248 -1.2450 2.00000 249 -1.2168 2.00000 250 -1.1849 2.00000 251 -1.1740 2.00000 252 -1.1393 2.00000 253 -1.1367 2.00000 254 -1.1318 2.00000 255 -1.1011 2.00000 256 -1.0944 2.00000 257 -1.0857 2.00000 258 -1.0463 2.00000 259 -1.0376 2.00000 260 -1.0260 2.00000 261 -1.0174 2.00000 262 -1.0062 2.00000 263 -0.9977 2.00000 264 -0.9970 2.00000 265 -0.9714 2.00000 266 -0.9576 2.00000 267 -0.9490 2.00000 268 -0.9328 2.00000 269 -0.9140 2.00000 270 -0.8888 2.00000 271 -0.8692 2.00000 272 -0.8373 2.00000 273 -0.8354 2.00000 274 -0.7972 2.00000 275 -0.7435 2.00000 276 -0.7345 2.00000 277 -0.7219 2.00000 278 -0.6752 2.00000 279 -0.5405 2.00000 280 -0.5290 2.00000 281 4.7692 0.00000 282 4.9317 0.00000 283 5.8466 0.00000 284 5.9144 0.00000 285 6.1808 0.00000 286 6.3680 0.00000 287 6.3941 0.00000 288 6.5037 0.00000 289 6.6446 0.00000 290 6.7650 0.00000 291 6.8793 0.00000 292 6.9750 0.00000 293 7.0129 0.00000 294 7.0384 0.00000 295 7.0562 0.00000 296 7.1863 0.00000 297 7.1923 0.00000 298 7.2983 0.00000 299 7.3107 0.00000 300 7.3229 0.00000 301 7.3906 0.00000 302 7.4049 0.00000 303 7.5022 0.00000 304 7.5572 0.00000 305 7.5725 0.00000 306 7.6088 0.00000 307 7.6495 0.00000 308 7.6543 0.00000 309 7.6730 0.00000 310 7.7302 0.00000 311 7.7522 0.00000 312 7.7748 0.00000 313 7.7956 0.00000 314 7.8152 0.00000 315 7.8511 0.00000 316 7.9022 0.00000 317 7.9208 0.00000 318 7.9733 0.00000 319 7.9994 0.00000 320 8.0281 0.00000 321 8.0556 0.00000 322 8.1097 0.00000 323 8.1140 0.00000 324 8.1647 0.00000 325 8.2284 0.00000 326 8.2293 0.00000 327 8.2531 0.00000 328 8.2738 0.00000 329 8.3316 0.00000 330 8.3392 0.00000 331 8.3491 0.00000 332 8.4011 0.00000 333 8.4383 0.00000 334 8.4800 0.00000 335 8.5206 0.00000 336 8.5674 0.00000 337 8.5675 0.00000 338 8.6105 0.00000 339 8.6358 0.00000 340 8.6970 0.00000 341 8.7136 0.00000 342 8.7177 0.00000 343 8.7301 0.00000 344 8.7635 0.00000 345 8.7857 0.00000 346 8.8155 0.00000 347 8.8881 0.00000 348 8.9139 0.00000 349 8.9268 0.00000 350 8.9571 0.00000 351 8.9818 0.00000 352 9.0252 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2528 2.00000 2 -28.2528 2.00000 3 -27.8911 2.00000 4 -27.8910 2.00000 5 -27.8147 2.00000 6 -27.8147 2.00000 7 -27.8087 2.00000 8 -27.8086 2.00000 9 -23.5805 2.00000 10 -23.5748 2.00000 11 -23.5179 2.00000 12 -23.5120 2.00000 13 -23.2767 2.00000 14 -23.2695 2.00000 15 -23.2153 2.00000 16 -23.2126 2.00000 17 -20.1290 2.00000 18 -20.1042 2.00000 19 -20.0674 2.00000 20 -20.0451 2.00000 21 -19.9587 2.00000 22 -19.9416 2.00000 23 -19.9239 2.00000 24 -19.9223 2.00000 25 -19.8862 2.00000 26 -19.8645 2.00000 27 -19.8314 2.00000 28 -19.8272 2.00000 29 -19.7336 2.00000 30 -19.7308 2.00000 31 -19.7153 2.00000 32 -19.6953 2.00000 33 -19.6877 2.00000 34 -19.6816 2.00000 35 -19.6766 2.00000 36 -19.6580 2.00000 37 -19.4368 2.00000 38 -19.4075 2.00000 39 -19.3991 2.00000 40 -19.3886 2.00000 41 -19.3545 2.00000 42 -19.3367 2.00000 43 -19.3254 2.00000 44 -19.3193 2.00000 45 -19.3070 2.00000 46 -19.2990 2.00000 47 -19.2628 2.00000 48 -19.2286 2.00000 49 -19.2054 2.00000 50 -19.1881 2.00000 51 -19.1215 2.00000 52 -19.1051 2.00000 53 -19.0994 2.00000 54 -19.0862 2.00000 55 -19.0377 2.00000 56 -19.0362 2.00000 57 -19.0345 2.00000 58 -19.0158 2.00000 59 -18.9828 2.00000 60 -18.9606 2.00000 61 -18.9256 2.00000 62 -18.9009 2.00000 63 -13.5465 2.00000 64 -13.5453 2.00000 65 -13.0110 2.00000 66 -13.0068 2.00000 67 -12.9315 2.00000 68 -12.9300 2.00000 69 -12.8786 2.00000 70 -12.8750 2.00000 71 -11.7528 2.00000 72 -11.7523 2.00000 73 -11.7515 2.00000 74 -11.7507 2.00000 75 -11.7276 2.00000 76 -11.7273 2.00000 77 -11.4262 2.00000 78 -11.4210 2.00000 79 -11.4001 2.00000 80 -11.3967 2.00000 81 -11.3916 2.00000 82 -11.3901 2.00000 83 -11.3792 2.00000 84 -11.3783 2.00000 85 -11.3550 2.00000 86 -11.3547 2.00000 87 -11.3285 2.00000 88 -11.3239 2.00000 89 -11.3022 2.00000 90 -11.2996 2.00000 91 -11.2985 2.00000 92 -11.2962 2.00000 93 -11.2872 2.00000 94 -11.2847 2.00000 95 -9.6225 2.00000 96 -9.4510 2.00000 97 -9.4079 2.00000 98 -9.2668 2.00000 99 -9.2348 2.00000 100 -9.0600 2.00000 101 -9.0470 2.00000 102 -8.8227 2.00000 103 -8.1682 2.00000 104 -8.0553 2.00000 105 -7.9799 2.00000 106 -7.9066 2.00000 107 -7.8896 2.00000 108 -7.8553 2.00000 109 -7.8146 2.00000 110 -7.7995 2.00000 111 -7.7850 2.00000 112 -7.6573 2.00000 113 -7.6568 2.00000 114 -7.6559 2.00000 115 -7.6228 2.00000 116 -7.6172 2.00000 117 -7.5543 2.00000 118 -7.5483 2.00000 119 -7.4934 2.00000 120 -7.4635 2.00000 121 -7.4119 2.00000 122 -7.3860 2.00000 123 -7.3515 2.00000 124 -7.2538 2.00000 125 -7.1466 2.00000 126 -7.1429 2.00000 127 -7.1301 2.00000 128 -7.0571 2.00000 129 -6.9797 2.00000 130 -6.9081 2.00000 131 -6.7712 2.00000 132 -6.7708 2.00000 133 -6.7691 2.00000 134 -6.7158 2.00000 135 -6.6837 2.00000 136 -6.6784 2.00000 137 -6.6011 2.00000 138 -6.5579 2.00000 139 -6.5282 2.00000 140 -6.4116 2.00000 141 -6.4073 2.00000 142 -6.3859 2.00000 143 -6.2772 2.00000 144 -6.2614 2.00000 145 -6.1263 2.00000 146 -6.0873 2.00000 147 -5.9053 2.00000 148 -5.8978 2.00000 149 -5.5520 2.00000 150 -5.4512 2.00000 151 -5.3963 2.00000 152 -5.3305 2.00000 153 -5.1277 2.00000 154 -5.1013 2.00000 155 -5.0286 2.00000 156 -5.0242 2.00000 157 -4.9601 2.00000 158 -4.8551 2.00000 159 -4.7958 2.00000 160 -4.7400 2.00000 161 -4.6705 2.00000 162 -4.6346 2.00000 163 -4.6204 2.00000 164 -4.5448 2.00000 165 -4.5229 2.00000 166 -4.5094 2.00000 167 -4.3402 2.00000 168 -4.3082 2.00000 169 -3.9944 2.00000 170 -3.8745 2.00000 171 -3.8542 2.00000 172 -3.8151 2.00000 173 -3.7792 2.00000 174 -3.7703 2.00000 175 -3.6776 2.00000 176 -3.6528 2.00000 177 -3.6351 2.00000 178 -3.5863 2.00000 179 -3.5620 2.00000 180 -3.5528 2.00000 181 -3.4527 2.00000 182 -3.4208 2.00000 183 -3.3964 2.00000 184 -3.3871 2.00000 185 -3.3569 2.00000 186 -3.3337 2.00000 187 -3.3181 2.00000 188 -3.3035 2.00000 189 -3.2690 2.00000 190 -3.2538 2.00000 191 -3.2154 2.00000 192 -3.1743 2.00000 193 -3.1465 2.00000 194 -3.0984 2.00000 195 -3.0707 2.00000 196 -3.0368 2.00000 197 -3.0205 2.00000 198 -2.9721 2.00000 199 -2.9631 2.00000 200 -2.8869 2.00000 201 -2.8787 2.00000 202 -2.8248 2.00000 203 -2.7647 2.00000 204 -2.7552 2.00000 205 -2.7540 2.00000 206 -2.7196 2.00000 207 -2.7104 2.00000 208 -2.6766 2.00000 209 -2.5910 2.00000 210 -2.5394 2.00000 211 -2.4798 2.00000 212 -2.4470 2.00000 213 -2.3969 2.00000 214 -2.3964 2.00000 215 -2.3779 2.00000 216 -2.3661 2.00000 217 -2.3583 2.00000 218 -2.2664 2.00000 219 -2.2606 2.00000 220 -2.2092 2.00000 221 -2.1140 2.00000 222 -2.1019 2.00000 223 -2.0937 2.00000 224 -1.9832 2.00000 225 -1.9804 2.00000 226 -1.9653 2.00000 227 -1.9381 2.00000 228 -1.9219 2.00000 229 -1.7098 2.00000 230 -1.7013 2.00000 231 -1.7007 2.00000 232 -1.6842 2.00000 233 -1.6758 2.00000 234 -1.6295 2.00000 235 -1.5801 2.00000 236 -1.5783 2.00000 237 -1.4664 2.00000 238 -1.4637 2.00000 239 -1.4496 2.00000 240 -1.3990 2.00000 241 -1.3763 2.00000 242 -1.3298 2.00000 243 -1.3231 2.00000 244 -1.3230 2.00000 245 -1.2918 2.00000 246 -1.2738 2.00000 247 -1.2302 2.00000 248 -1.2232 2.00000 249 -1.2218 2.00000 250 -1.1892 2.00000 251 -1.1717 2.00000 252 -1.1459 2.00000 253 -1.1451 2.00000 254 -1.1225 2.00000 255 -1.0952 2.00000 256 -1.0743 2.00000 257 -1.0735 2.00000 258 -1.0677 2.00000 259 -1.0413 2.00000 260 -1.0412 2.00000 261 -1.0331 2.00000 262 -1.0287 2.00000 263 -0.9821 2.00000 264 -0.9777 2.00000 265 -0.9721 2.00000 266 -0.9541 2.00000 267 -0.9528 2.00000 268 -0.9165 2.00000 269 -0.8992 2.00000 270 -0.8851 2.00000 271 -0.8767 2.00000 272 -0.8581 2.00000 273 -0.8359 2.00000 274 -0.7978 2.00000 275 -0.7420 2.00000 276 -0.7377 2.00000 277 -0.7205 2.00000 278 -0.6842 2.00000 279 -0.5375 2.00000 280 -0.5214 2.00000 281 4.9573 0.00000 282 5.1276 0.00000 283 5.2070 0.00000 284 5.7252 0.00000 285 6.3061 0.00000 286 6.3798 0.00000 287 6.5930 0.00000 288 6.6648 0.00000 289 6.7420 0.00000 290 6.8448 0.00000 291 6.8611 0.00000 292 6.8902 0.00000 293 7.0094 0.00000 294 7.1197 0.00000 295 7.1291 0.00000 296 7.1381 0.00000 297 7.1709 0.00000 298 7.2477 0.00000 299 7.2616 0.00000 300 7.3087 0.00000 301 7.3620 0.00000 302 7.4968 0.00000 303 7.5249 0.00000 304 7.5425 0.00000 305 7.6016 0.00000 306 7.6284 0.00000 307 7.6366 0.00000 308 7.6717 0.00000 309 7.6850 0.00000 310 7.6924 0.00000 311 7.7704 0.00000 312 7.7777 0.00000 313 7.7845 0.00000 314 7.8338 0.00000 315 7.8345 0.00000 316 7.8760 0.00000 317 7.9127 0.00000 318 7.9146 0.00000 319 7.9180 0.00000 320 8.0217 0.00000 321 8.0264 0.00000 322 8.0606 0.00000 323 8.1639 0.00000 324 8.2074 0.00000 325 8.2101 0.00000 326 8.2311 0.00000 327 8.2489 0.00000 328 8.2631 0.00000 329 8.3653 0.00000 330 8.3824 0.00000 331 8.4050 0.00000 332 8.4484 0.00000 333 8.4741 0.00000 334 8.5025 0.00000 335 8.5063 0.00000 336 8.5130 0.00000 337 8.5536 0.00000 338 8.5597 0.00000 339 8.6127 0.00000 340 8.6213 0.00000 341 8.6670 0.00000 342 8.6684 0.00000 343 8.7036 0.00000 344 8.8011 0.00000 345 8.8065 0.00000 346 8.8086 0.00000 347 8.8331 0.00000 348 8.8368 0.00000 349 8.8789 0.00000 350 8.9611 0.00000 351 8.9788 0.00000 352 8.9886 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2528 2.00000 2 -28.2528 2.00000 3 -27.8911 2.00000 4 -27.8910 2.00000 5 -27.8147 2.00000 6 -27.8147 2.00000 7 -27.8087 2.00000 8 -27.8086 2.00000 9 -23.5817 2.00000 10 -23.5731 2.00000 11 -23.5163 2.00000 12 -23.5135 2.00000 13 -23.2762 2.00000 14 -23.2706 2.00000 15 -23.2163 2.00000 16 -23.2119 2.00000 17 -20.1340 2.00000 18 -20.1008 2.00000 19 -20.0811 2.00000 20 -20.0313 2.00000 21 -19.9583 2.00000 22 -19.9467 2.00000 23 -19.9198 2.00000 24 -19.9186 2.00000 25 -19.8784 2.00000 26 -19.8717 2.00000 27 -19.8292 2.00000 28 -19.8261 2.00000 29 -19.7339 2.00000 30 -19.7305 2.00000 31 -19.7145 2.00000 32 -19.7056 2.00000 33 -19.6943 2.00000 34 -19.6806 2.00000 35 -19.6750 2.00000 36 -19.6488 2.00000 37 -19.4355 2.00000 38 -19.4090 2.00000 39 -19.3944 2.00000 40 -19.3869 2.00000 41 -19.3458 2.00000 42 -19.3452 2.00000 43 -19.3248 2.00000 44 -19.3210 2.00000 45 -19.3059 2.00000 46 -19.2974 2.00000 47 -19.2504 2.00000 48 -19.2374 2.00000 49 -19.2200 2.00000 50 -19.1797 2.00000 51 -19.1198 2.00000 52 -19.1078 2.00000 53 -19.1013 2.00000 54 -19.0865 2.00000 55 -19.0391 2.00000 56 -19.0390 2.00000 57 -19.0334 2.00000 58 -19.0172 2.00000 59 -18.9822 2.00000 60 -18.9602 2.00000 61 -18.9256 2.00000 62 -18.9008 2.00000 63 -13.5486 2.00000 64 -13.5481 2.00000 65 -13.0129 2.00000 66 -13.0080 2.00000 67 -12.9240 2.00000 68 -12.9232 2.00000 69 -12.8788 2.00000 70 -12.8744 2.00000 71 -11.7536 2.00000 72 -11.7520 2.00000 73 -11.7520 2.00000 74 -11.7514 2.00000 75 -11.7298 2.00000 76 -11.7292 2.00000 77 -11.4268 2.00000 78 -11.4211 2.00000 79 -11.3999 2.00000 80 -11.3977 2.00000 81 -11.3916 2.00000 82 -11.3906 2.00000 83 -11.3803 2.00000 84 -11.3782 2.00000 85 -11.3553 2.00000 86 -11.3539 2.00000 87 -11.3286 2.00000 88 -11.3241 2.00000 89 -11.3011 2.00000 90 -11.2999 2.00000 91 -11.2992 2.00000 92 -11.2967 2.00000 93 -11.2875 2.00000 94 -11.2846 2.00000 95 -9.5808 2.00000 96 -9.3979 2.00000 97 -9.3722 2.00000 98 -9.2947 2.00000 99 -9.2049 2.00000 100 -9.0972 2.00000 101 -9.0802 2.00000 102 -8.9226 2.00000 103 -8.1301 2.00000 104 -8.1105 2.00000 105 -8.0379 2.00000 106 -7.8898 2.00000 107 -7.8791 2.00000 108 -7.8659 2.00000 109 -7.8181 2.00000 110 -7.7872 2.00000 111 -7.7647 2.00000 112 -7.6967 2.00000 113 -7.6827 2.00000 114 -7.6478 2.00000 115 -7.6178 2.00000 116 -7.5852 2.00000 117 -7.5824 2.00000 118 -7.5306 2.00000 119 -7.4753 2.00000 120 -7.4728 2.00000 121 -7.4482 2.00000 122 -7.3396 2.00000 123 -7.3279 2.00000 124 -7.2474 2.00000 125 -7.2254 2.00000 126 -7.1346 2.00000 127 -7.0543 2.00000 128 -7.0346 2.00000 129 -6.8910 2.00000 130 -6.8904 2.00000 131 -6.8392 2.00000 132 -6.8037 2.00000 133 -6.7329 2.00000 134 -6.7279 2.00000 135 -6.7023 2.00000 136 -6.6717 2.00000 137 -6.5590 2.00000 138 -6.5237 2.00000 139 -6.4908 2.00000 140 -6.4596 2.00000 141 -6.4433 2.00000 142 -6.3310 2.00000 143 -6.3269 2.00000 144 -6.2992 2.00000 145 -6.1127 2.00000 146 -6.1013 2.00000 147 -5.9165 2.00000 148 -5.8783 2.00000 149 -5.5363 2.00000 150 -5.4709 2.00000 151 -5.3378 2.00000 152 -5.3180 2.00000 153 -5.1592 2.00000 154 -5.0871 2.00000 155 -5.0459 2.00000 156 -5.0199 2.00000 157 -4.9917 2.00000 158 -4.8391 2.00000 159 -4.7574 2.00000 160 -4.7233 2.00000 161 -4.7097 2.00000 162 -4.6730 2.00000 163 -4.6356 2.00000 164 -4.5389 2.00000 165 -4.4867 2.00000 166 -4.4517 2.00000 167 -4.4194 2.00000 168 -4.3910 2.00000 169 -3.9540 2.00000 170 -3.9384 2.00000 171 -3.8889 2.00000 172 -3.7876 2.00000 173 -3.7572 2.00000 174 -3.7354 2.00000 175 -3.6506 2.00000 176 -3.6347 2.00000 177 -3.5596 2.00000 178 -3.4956 2.00000 179 -3.4900 2.00000 180 -3.4766 2.00000 181 -3.4691 2.00000 182 -3.4021 2.00000 183 -3.3706 2.00000 184 -3.3705 2.00000 185 -3.3449 2.00000 186 -3.3394 2.00000 187 -3.3028 2.00000 188 -3.2893 2.00000 189 -3.2870 2.00000 190 -3.2466 2.00000 191 -3.2289 2.00000 192 -3.2089 2.00000 193 -3.1834 2.00000 194 -3.1242 2.00000 195 -3.1052 2.00000 196 -3.0708 2.00000 197 -3.0434 2.00000 198 -3.0324 2.00000 199 -2.9706 2.00000 200 -2.9424 2.00000 201 -2.9015 2.00000 202 -2.8241 2.00000 203 -2.8130 2.00000 204 -2.8005 2.00000 205 -2.7834 2.00000 206 -2.7778 2.00000 207 -2.7086 2.00000 208 -2.6949 2.00000 209 -2.5668 2.00000 210 -2.5505 2.00000 211 -2.4726 2.00000 212 -2.4324 2.00000 213 -2.4148 2.00000 214 -2.4026 2.00000 215 -2.3661 2.00000 216 -2.3642 2.00000 217 -2.3220 2.00000 218 -2.2061 2.00000 219 -2.2013 2.00000 220 -2.1765 2.00000 221 -2.1166 2.00000 222 -2.1127 2.00000 223 -2.0540 2.00000 224 -1.9767 2.00000 225 -1.9587 2.00000 226 -1.9563 2.00000 227 -1.9547 2.00000 228 -1.9421 2.00000 229 -1.6972 2.00000 230 -1.6851 2.00000 231 -1.6831 2.00000 232 -1.6790 2.00000 233 -1.6654 2.00000 234 -1.6558 2.00000 235 -1.6028 2.00000 236 -1.5908 2.00000 237 -1.4913 2.00000 238 -1.4578 2.00000 239 -1.4451 2.00000 240 -1.3790 2.00000 241 -1.3591 2.00000 242 -1.3336 2.00000 243 -1.3293 2.00000 244 -1.3132 2.00000 245 -1.2925 2.00000 246 -1.2698 2.00000 247 -1.2361 2.00000 248 -1.2307 2.00000 249 -1.2130 2.00000 250 -1.1761 2.00000 251 -1.1698 2.00000 252 -1.1375 2.00000 253 -1.1323 2.00000 254 -1.1174 2.00000 255 -1.1055 2.00000 256 -1.0914 2.00000 257 -1.0783 2.00000 258 -1.0719 2.00000 259 -1.0703 2.00000 260 -1.0334 2.00000 261 -1.0291 2.00000 262 -1.0261 2.00000 263 -0.9959 2.00000 264 -0.9926 2.00000 265 -0.9923 2.00000 266 -0.9838 2.00000 267 -0.9399 2.00000 268 -0.9312 2.00000 269 -0.9303 2.00000 270 -0.8864 2.00000 271 -0.8741 2.00000 272 -0.8387 2.00000 273 -0.8312 2.00000 274 -0.8300 2.00000 275 -0.7547 2.00000 276 -0.7316 2.00000 277 -0.7227 2.00000 278 -0.7190 2.00000 279 -0.5351 2.00000 280 -0.5134 2.00000 281 4.9811 0.00000 282 5.2057 0.00000 283 5.9515 0.00000 284 5.9788 0.00000 285 6.0711 0.00000 286 6.1842 0.00000 287 6.3138 0.00000 288 6.5312 0.00000 289 6.5326 0.00000 290 6.5977 0.00000 291 6.7957 0.00000 292 6.8179 0.00000 293 6.8515 0.00000 294 6.9260 0.00000 295 7.0616 0.00000 296 7.0970 0.00000 297 7.1387 0.00000 298 7.1897 0.00000 299 7.1919 0.00000 300 7.3441 0.00000 301 7.3735 0.00000 302 7.4254 0.00000 303 7.4779 0.00000 304 7.5364 0.00000 305 7.5833 0.00000 306 7.5990 0.00000 307 7.6429 0.00000 308 7.6506 0.00000 309 7.7389 0.00000 310 7.8091 0.00000 311 7.8107 0.00000 312 7.8359 0.00000 313 7.8373 0.00000 314 7.8545 0.00000 315 7.8773 0.00000 316 7.9185 0.00000 317 7.9894 0.00000 318 8.0360 0.00000 319 8.0463 0.00000 320 8.0785 0.00000 321 8.1283 0.00000 322 8.1558 0.00000 323 8.1750 0.00000 324 8.1823 0.00000 325 8.2768 0.00000 326 8.2849 0.00000 327 8.2851 0.00000 328 8.3439 0.00000 329 8.3546 0.00000 330 8.3618 0.00000 331 8.3654 0.00000 332 8.4878 0.00000 333 8.5206 0.00000 334 8.5226 0.00000 335 8.5509 0.00000 336 8.5857 0.00000 337 8.5920 0.00000 338 8.6425 0.00000 339 8.6508 0.00000 340 8.6702 0.00000 341 8.6800 0.00000 342 8.7223 0.00000 343 8.7281 0.00000 344 8.7506 0.00000 345 8.8395 0.00000 346 8.8571 0.00000 347 8.8612 0.00000 348 8.8855 0.00000 349 8.9142 0.00000 350 8.9211 0.00000 351 8.9903 0.00000 352 8.9996 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2528 2.00000 2 -28.2528 2.00000 3 -27.8910 2.00000 4 -27.8910 2.00000 5 -27.8147 2.00000 6 -27.8147 2.00000 7 -27.8086 2.00000 8 -27.8086 2.00000 9 -23.5810 2.00000 10 -23.5739 2.00000 11 -23.5171 2.00000 12 -23.5127 2.00000 13 -23.2766 2.00000 14 -23.2702 2.00000 15 -23.2159 2.00000 16 -23.2123 2.00000 17 -20.1338 2.00000 18 -20.1007 2.00000 19 -20.0814 2.00000 20 -20.0316 2.00000 21 -19.9565 2.00000 22 -19.9456 2.00000 23 -19.9213 2.00000 24 -19.9208 2.00000 25 -19.8760 2.00000 26 -19.8718 2.00000 27 -19.8287 2.00000 28 -19.8283 2.00000 29 -19.7325 2.00000 30 -19.7323 2.00000 31 -19.7172 2.00000 32 -19.7031 2.00000 33 -19.6925 2.00000 34 -19.6797 2.00000 35 -19.6778 2.00000 36 -19.6480 2.00000 37 -19.4333 2.00000 38 -19.4091 2.00000 39 -19.3967 2.00000 40 -19.3875 2.00000 41 -19.3499 2.00000 42 -19.3410 2.00000 43 -19.3233 2.00000 44 -19.3229 2.00000 45 -19.3055 2.00000 46 -19.2967 2.00000 47 -19.2565 2.00000 48 -19.2329 2.00000 49 -19.2128 2.00000 50 -19.1851 2.00000 51 -19.1205 2.00000 52 -19.1074 2.00000 53 -19.1019 2.00000 54 -19.0858 2.00000 55 -19.0401 2.00000 56 -19.0383 2.00000 57 -19.0339 2.00000 58 -19.0164 2.00000 59 -18.9822 2.00000 60 -18.9602 2.00000 61 -18.9256 2.00000 62 -18.9010 2.00000 63 -13.5484 2.00000 64 -13.5482 2.00000 65 -13.0107 2.00000 66 -13.0103 2.00000 67 -12.9238 2.00000 68 -12.9234 2.00000 69 -12.8765 2.00000 70 -12.8764 2.00000 71 -11.7532 2.00000 72 -11.7527 2.00000 73 -11.7518 2.00000 74 -11.7515 2.00000 75 -11.7295 2.00000 76 -11.7294 2.00000 77 -11.4245 2.00000 78 -11.4244 2.00000 79 -11.3993 2.00000 80 -11.3991 2.00000 81 -11.3888 2.00000 82 -11.3885 2.00000 83 -11.3816 2.00000 84 -11.3809 2.00000 85 -11.3543 2.00000 86 -11.3543 2.00000 87 -11.3263 2.00000 88 -11.3262 2.00000 89 -11.3002 2.00000 90 -11.2999 2.00000 91 -11.2988 2.00000 92 -11.2986 2.00000 93 -11.2859 2.00000 94 -11.2858 2.00000 95 -9.5805 2.00000 96 -9.3976 2.00000 97 -9.3716 2.00000 98 -9.2876 2.00000 99 -9.2065 2.00000 100 -9.1059 2.00000 101 -9.0827 2.00000 102 -8.9176 2.00000 103 -8.1301 2.00000 104 -8.1087 2.00000 105 -8.0398 2.00000 106 -7.8964 2.00000 107 -7.8879 2.00000 108 -7.8436 2.00000 109 -7.8176 2.00000 110 -7.7845 2.00000 111 -7.7535 2.00000 112 -7.7428 2.00000 113 -7.7029 2.00000 114 -7.6102 2.00000 115 -7.5964 2.00000 116 -7.5793 2.00000 117 -7.5758 2.00000 118 -7.5550 2.00000 119 -7.4783 2.00000 120 -7.4620 2.00000 121 -7.4386 2.00000 122 -7.3422 2.00000 123 -7.3403 2.00000 124 -7.2460 2.00000 125 -7.2378 2.00000 126 -7.1261 2.00000 127 -7.0554 2.00000 128 -7.0315 2.00000 129 -6.9095 2.00000 130 -6.8756 2.00000 131 -6.8387 2.00000 132 -6.8130 2.00000 133 -6.7360 2.00000 134 -6.7083 2.00000 135 -6.7080 2.00000 136 -6.6958 2.00000 137 -6.5454 2.00000 138 -6.4960 2.00000 139 -6.4867 2.00000 140 -6.4815 2.00000 141 -6.4400 2.00000 142 -6.3271 2.00000 143 -6.3200 2.00000 144 -6.3170 2.00000 145 -6.1127 2.00000 146 -6.0997 2.00000 147 -5.9070 2.00000 148 -5.8888 2.00000 149 -5.5138 2.00000 150 -5.4804 2.00000 151 -5.3428 2.00000 152 -5.3355 2.00000 153 -5.1233 2.00000 154 -5.1198 2.00000 155 -5.0611 2.00000 156 -5.0210 2.00000 157 -4.9189 2.00000 158 -4.9026 2.00000 159 -4.7303 2.00000 160 -4.7150 2.00000 161 -4.7098 2.00000 162 -4.6869 2.00000 163 -4.5988 2.00000 164 -4.5899 2.00000 165 -4.4863 2.00000 166 -4.4569 2.00000 167 -4.4243 2.00000 168 -4.3864 2.00000 169 -3.9582 2.00000 170 -3.9461 2.00000 171 -3.8786 2.00000 172 -3.7695 2.00000 173 -3.7571 2.00000 174 -3.7449 2.00000 175 -3.6573 2.00000 176 -3.6241 2.00000 177 -3.5451 2.00000 178 -3.5028 2.00000 179 -3.4950 2.00000 180 -3.4877 2.00000 181 -3.4815 2.00000 182 -3.3894 2.00000 183 -3.3794 2.00000 184 -3.3703 2.00000 185 -3.3510 2.00000 186 -3.3210 2.00000 187 -3.3205 2.00000 188 -3.2878 2.00000 189 -3.2645 2.00000 190 -3.2438 2.00000 191 -3.2273 2.00000 192 -3.2021 2.00000 193 -3.1960 2.00000 194 -3.1022 2.00000 195 -3.0951 2.00000 196 -3.0866 2.00000 197 -3.0320 2.00000 198 -3.0221 2.00000 199 -2.9506 2.00000 200 -2.9474 2.00000 201 -2.8962 2.00000 202 -2.8893 2.00000 203 -2.8187 2.00000 204 -2.8031 2.00000 205 -2.7831 2.00000 206 -2.7573 2.00000 207 -2.7136 2.00000 208 -2.7033 2.00000 209 -2.5595 2.00000 210 -2.5308 2.00000 211 -2.4691 2.00000 212 -2.4339 2.00000 213 -2.4127 2.00000 214 -2.4079 2.00000 215 -2.3702 2.00000 216 -2.3507 2.00000 217 -2.3297 2.00000 218 -2.2293 2.00000 219 -2.2130 2.00000 220 -2.1519 2.00000 221 -2.1183 2.00000 222 -2.1084 2.00000 223 -2.0599 2.00000 224 -1.9730 2.00000 225 -1.9727 2.00000 226 -1.9664 2.00000 227 -1.9598 2.00000 228 -1.9349 2.00000 229 -1.7041 2.00000 230 -1.6811 2.00000 231 -1.6722 2.00000 232 -1.6720 2.00000 233 -1.6707 2.00000 234 -1.6496 2.00000 235 -1.6091 2.00000 236 -1.5755 2.00000 237 -1.5006 2.00000 238 -1.4561 2.00000 239 -1.4464 2.00000 240 -1.3795 2.00000 241 -1.3607 2.00000 242 -1.3392 2.00000 243 -1.3242 2.00000 244 -1.3114 2.00000 245 -1.2862 2.00000 246 -1.2709 2.00000 247 -1.2649 2.00000 248 -1.2199 2.00000 249 -1.2016 2.00000 250 -1.1813 2.00000 251 -1.1619 2.00000 252 -1.1548 2.00000 253 -1.1437 2.00000 254 -1.1335 2.00000 255 -1.1233 2.00000 256 -1.0852 2.00000 257 -1.0745 2.00000 258 -1.0481 2.00000 259 -1.0358 2.00000 260 -1.0344 2.00000 261 -1.0076 2.00000 262 -1.0057 2.00000 263 -0.9957 2.00000 264 -0.9936 2.00000 265 -0.9877 2.00000 266 -0.9714 2.00000 267 -0.9689 2.00000 268 -0.9506 2.00000 269 -0.9154 2.00000 270 -0.8951 2.00000 271 -0.8674 2.00000 272 -0.8661 2.00000 273 -0.8318 2.00000 274 -0.8276 2.00000 275 -0.7845 2.00000 276 -0.7411 2.00000 277 -0.7245 2.00000 278 -0.6708 2.00000 279 -0.5370 2.00000 280 -0.5275 2.00000 281 5.1543 0.00000 282 5.4582 0.00000 283 5.5206 0.00000 284 5.6035 0.00000 285 6.1263 0.00000 286 6.1898 0.00000 287 6.3596 0.00000 288 6.4998 0.00000 289 6.5176 0.00000 290 6.6530 0.00000 291 6.8338 0.00000 292 6.8587 0.00000 293 6.9579 0.00000 294 7.0919 0.00000 295 7.1080 0.00000 296 7.1346 0.00000 297 7.1726 0.00000 298 7.2550 0.00000 299 7.2735 0.00000 300 7.2915 0.00000 301 7.3908 0.00000 302 7.4162 0.00000 303 7.4307 0.00000 304 7.5631 0.00000 305 7.5763 0.00000 306 7.5985 0.00000 307 7.6491 0.00000 308 7.6689 0.00000 309 7.6860 0.00000 310 7.7238 0.00000 311 7.7892 0.00000 312 7.8248 0.00000 313 7.8249 0.00000 314 7.8659 0.00000 315 7.9043 0.00000 316 7.9370 0.00000 317 7.9597 0.00000 318 7.9748 0.00000 319 8.0385 0.00000 320 8.0555 0.00000 321 8.0989 0.00000 322 8.1607 0.00000 323 8.1933 0.00000 324 8.2014 0.00000 325 8.2335 0.00000 326 8.2503 0.00000 327 8.2874 0.00000 328 8.2958 0.00000 329 8.3464 0.00000 330 8.3750 0.00000 331 8.4012 0.00000 332 8.4058 0.00000 333 8.4196 0.00000 334 8.4977 0.00000 335 8.5290 0.00000 336 8.5672 0.00000 337 8.5935 0.00000 338 8.6034 0.00000 339 8.6188 0.00000 340 8.6872 0.00000 341 8.7068 0.00000 342 8.7491 0.00000 343 8.7888 0.00000 344 8.8281 0.00000 345 8.8430 0.00000 346 8.8688 0.00000 347 8.9037 0.00000 348 8.9142 0.00000 349 8.9279 0.00000 350 8.9583 0.00000 351 8.9984 0.00000 352 9.0254 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2528 2.00000 2 -28.2528 2.00000 3 -27.8911 2.00000 4 -27.8910 2.00000 5 -27.8147 2.00000 6 -27.8147 2.00000 7 -27.8087 2.00000 8 -27.8086 2.00000 9 -23.5802 2.00000 10 -23.5746 2.00000 11 -23.5178 2.00000 12 -23.5119 2.00000 13 -23.2770 2.00000 14 -23.2698 2.00000 15 -23.2155 2.00000 16 -23.2128 2.00000 17 -20.1340 2.00000 18 -20.1009 2.00000 19 -20.0810 2.00000 20 -20.0308 2.00000 21 -19.9549 2.00000 22 -19.9465 2.00000 23 -19.9257 2.00000 24 -19.9192 2.00000 25 -19.8731 2.00000 26 -19.8720 2.00000 27 -19.8300 2.00000 28 -19.8284 2.00000 29 -19.7339 2.00000 30 -19.7310 2.00000 31 -19.7190 2.00000 32 -19.7002 2.00000 33 -19.6920 2.00000 34 -19.6815 2.00000 35 -19.6784 2.00000 36 -19.6470 2.00000 37 -19.4310 2.00000 38 -19.4092 2.00000 39 -19.3986 2.00000 40 -19.3881 2.00000 41 -19.3546 2.00000 42 -19.3368 2.00000 43 -19.3256 2.00000 44 -19.3205 2.00000 45 -19.3053 2.00000 46 -19.2961 2.00000 47 -19.2623 2.00000 48 -19.2254 2.00000 49 -19.2100 2.00000 50 -19.1889 2.00000 51 -19.1209 2.00000 52 -19.1076 2.00000 53 -19.1023 2.00000 54 -19.0856 2.00000 55 -19.0410 2.00000 56 -19.0374 2.00000 57 -19.0345 2.00000 58 -19.0157 2.00000 59 -18.9821 2.00000 60 -18.9601 2.00000 61 -18.9256 2.00000 62 -18.9012 2.00000 63 -13.5488 2.00000 64 -13.5478 2.00000 65 -13.0126 2.00000 66 -13.0084 2.00000 67 -12.9244 2.00000 68 -12.9226 2.00000 69 -12.8789 2.00000 70 -12.8742 2.00000 71 -11.7542 2.00000 72 -11.7520 2.00000 73 -11.7517 2.00000 74 -11.7514 2.00000 75 -11.7296 2.00000 76 -11.7293 2.00000 77 -11.4266 2.00000 78 -11.4214 2.00000 79 -11.4002 2.00000 80 -11.3974 2.00000 81 -11.3922 2.00000 82 -11.3901 2.00000 83 -11.3797 2.00000 84 -11.3792 2.00000 85 -11.3549 2.00000 86 -11.3546 2.00000 87 -11.3288 2.00000 88 -11.3237 2.00000 89 -11.3013 2.00000 90 -11.3006 2.00000 91 -11.2988 2.00000 92 -11.2964 2.00000 93 -11.2875 2.00000 94 -11.2844 2.00000 95 -9.5800 2.00000 96 -9.3972 2.00000 97 -9.3706 2.00000 98 -9.2799 2.00000 99 -9.2101 2.00000 100 -9.1094 2.00000 101 -9.0896 2.00000 102 -8.9127 2.00000 103 -8.1313 2.00000 104 -8.1076 2.00000 105 -8.0405 2.00000 106 -7.9081 2.00000 107 -7.8734 2.00000 108 -7.8482 2.00000 109 -7.8160 2.00000 110 -7.7905 2.00000 111 -7.7775 2.00000 112 -7.7062 2.00000 113 -7.6857 2.00000 114 -7.6446 2.00000 115 -7.6103 2.00000 116 -7.5766 2.00000 117 -7.5691 2.00000 118 -7.5192 2.00000 119 -7.4780 2.00000 120 -7.4674 2.00000 121 -7.4371 2.00000 122 -7.3629 2.00000 123 -7.3382 2.00000 124 -7.2645 2.00000 125 -7.2225 2.00000 126 -7.1170 2.00000 127 -7.0557 2.00000 128 -7.0185 2.00000 129 -6.9108 2.00000 130 -6.8986 2.00000 131 -6.8313 2.00000 132 -6.7784 2.00000 133 -6.7725 2.00000 134 -6.7627 2.00000 135 -6.6937 2.00000 136 -6.6663 2.00000 137 -6.5247 2.00000 138 -6.4939 2.00000 139 -6.4886 2.00000 140 -6.4847 2.00000 141 -6.4392 2.00000 142 -6.3427 2.00000 143 -6.3261 2.00000 144 -6.2991 2.00000 145 -6.1259 2.00000 146 -6.0833 2.00000 147 -5.9012 2.00000 148 -5.9002 2.00000 149 -5.5324 2.00000 150 -5.4228 2.00000 151 -5.3773 2.00000 152 -5.3325 2.00000 153 -5.1428 2.00000 154 -5.1078 2.00000 155 -5.0635 2.00000 156 -5.0137 2.00000 157 -4.9791 2.00000 158 -4.8349 2.00000 159 -4.7296 2.00000 160 -4.7090 2.00000 161 -4.7079 2.00000 162 -4.6946 2.00000 163 -4.6386 2.00000 164 -4.5715 2.00000 165 -4.4797 2.00000 166 -4.4642 2.00000 167 -4.4210 2.00000 168 -4.3915 2.00000 169 -3.9587 2.00000 170 -3.9387 2.00000 171 -3.8934 2.00000 172 -3.7778 2.00000 173 -3.7629 2.00000 174 -3.7189 2.00000 175 -3.6425 2.00000 176 -3.6116 2.00000 177 -3.5313 2.00000 178 -3.5280 2.00000 179 -3.5095 2.00000 180 -3.4866 2.00000 181 -3.4644 2.00000 182 -3.4237 2.00000 183 -3.3866 2.00000 184 -3.3578 2.00000 185 -3.3202 2.00000 186 -3.3154 2.00000 187 -3.3110 2.00000 188 -3.2776 2.00000 189 -3.2705 2.00000 190 -3.2443 2.00000 191 -3.2404 2.00000 192 -3.1979 2.00000 193 -3.1962 2.00000 194 -3.1255 2.00000 195 -3.1127 2.00000 196 -3.0974 2.00000 197 -3.0279 2.00000 198 -2.9983 2.00000 199 -2.9634 2.00000 200 -2.9334 2.00000 201 -2.8853 2.00000 202 -2.8816 2.00000 203 -2.8323 2.00000 204 -2.8064 2.00000 205 -2.7836 2.00000 206 -2.7379 2.00000 207 -2.7099 2.00000 208 -2.6970 2.00000 209 -2.5955 2.00000 210 -2.5134 2.00000 211 -2.4571 2.00000 212 -2.4520 2.00000 213 -2.4105 2.00000 214 -2.3913 2.00000 215 -2.3793 2.00000 216 -2.3511 2.00000 217 -2.3306 2.00000 218 -2.2232 2.00000 219 -2.1994 2.00000 220 -2.1649 2.00000 221 -2.1273 2.00000 222 -2.1176 2.00000 223 -2.0618 2.00000 224 -1.9987 2.00000 225 -1.9655 2.00000 226 -1.9566 2.00000 227 -1.9530 2.00000 228 -1.9480 2.00000 229 -1.7003 2.00000 230 -1.6878 2.00000 231 -1.6688 2.00000 232 -1.6661 2.00000 233 -1.6605 2.00000 234 -1.6528 2.00000 235 -1.6008 2.00000 236 -1.5738 2.00000 237 -1.4887 2.00000 238 -1.4617 2.00000 239 -1.4430 2.00000 240 -1.4108 2.00000 241 -1.3551 2.00000 242 -1.3459 2.00000 243 -1.3346 2.00000 244 -1.3278 2.00000 245 -1.3091 2.00000 246 -1.2838 2.00000 247 -1.2284 2.00000 248 -1.2273 2.00000 249 -1.1817 2.00000 250 -1.1755 2.00000 251 -1.1724 2.00000 252 -1.1516 2.00000 253 -1.1248 2.00000 254 -1.0925 2.00000 255 -1.0925 2.00000 256 -1.0845 2.00000 257 -1.0758 2.00000 258 -1.0752 2.00000 259 -1.0653 2.00000 260 -1.0474 2.00000 261 -1.0208 2.00000 262 -1.0052 2.00000 263 -0.9996 2.00000 264 -0.9949 2.00000 265 -0.9866 2.00000 266 -0.9663 2.00000 267 -0.9477 2.00000 268 -0.9251 2.00000 269 -0.9167 2.00000 270 -0.8949 2.00000 271 -0.8872 2.00000 272 -0.8650 2.00000 273 -0.8319 2.00000 274 -0.8255 2.00000 275 -0.7968 2.00000 276 -0.7501 2.00000 277 -0.7185 2.00000 278 -0.6788 2.00000 279 -0.5276 2.00000 280 -0.5258 2.00000 281 5.2429 0.00000 282 5.4725 0.00000 283 5.6803 0.00000 284 5.7142 0.00000 285 5.7931 0.00000 286 5.9374 0.00000 287 6.1030 0.00000 288 6.4376 0.00000 289 6.7408 0.00000 290 6.7653 0.00000 291 6.9069 0.00000 292 7.0080 0.00000 293 7.0149 0.00000 294 7.0740 0.00000 295 7.1084 0.00000 296 7.1600 0.00000 297 7.1886 0.00000 298 7.2157 0.00000 299 7.2596 0.00000 300 7.3539 0.00000 301 7.4004 0.00000 302 7.4813 0.00000 303 7.5272 0.00000 304 7.5351 0.00000 305 7.5533 0.00000 306 7.6253 0.00000 307 7.6608 0.00000 308 7.6698 0.00000 309 7.6837 0.00000 310 7.7752 0.00000 311 7.7838 0.00000 312 7.8016 0.00000 313 7.8086 0.00000 314 7.8775 0.00000 315 7.8952 0.00000 316 7.9203 0.00000 317 7.9590 0.00000 318 7.9800 0.00000 319 8.0103 0.00000 320 8.0374 0.00000 321 8.0606 0.00000 322 8.0949 0.00000 323 8.1256 0.00000 324 8.1821 0.00000 325 8.1895 0.00000 326 8.2187 0.00000 327 8.2364 0.00000 328 8.3057 0.00000 329 8.3572 0.00000 330 8.3914 0.00000 331 8.3986 0.00000 332 8.4371 0.00000 333 8.4781 0.00000 334 8.5204 0.00000 335 8.5276 0.00000 336 8.5655 0.00000 337 8.6021 0.00000 338 8.6095 0.00000 339 8.6244 0.00000 340 8.6278 0.00000 341 8.6882 0.00000 342 8.7051 0.00000 343 8.7179 0.00000 344 8.8116 0.00000 345 8.8155 0.00000 346 8.9098 0.00000 347 8.9273 0.00000 348 8.9507 0.00000 349 8.9912 0.00000 350 8.9951 0.00000 351 9.0151 0.00000 352 9.0272 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.709 0.090 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.090 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.797 -0.000 -0.000 -16.549 -0.000 -0.000 -0.001 -0.001 -0.000 -16.799 0.000 -0.000 -16.551 0.000 -0.001 -0.001 -0.000 0.000 -16.798 -0.000 0.000 -16.549 -0.000 -0.000 -16.549 -0.000 -0.000 -16.297 -0.000 -0.000 -0.001 -0.001 -0.000 -16.551 0.000 -0.000 -16.299 0.000 -0.001 -0.001 -0.000 0.000 -16.549 -0.000 0.000 -16.298 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.013 -0.020 0.000 0.013 0.020 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.071 0.005 0.000 -0.062 0.005 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.179 0.000 0.000 -1.180 0.000 0.000 0.030 0.006 0.000 0.000 0.000 -0.013 0.071 0.000 3.047 -0.049 0.000 -1.075 0.048 0.000 0.000 0.029 -0.014 -0.005 -0.020 0.005 0.000 -0.049 3.236 0.000 0.048 -1.241 0.000 0.000 -0.016 -0.010 -0.011 0.000 0.000 -1.180 0.000 0.000 1.193 0.000 0.000 -0.024 -0.006 0.000 0.000 0.000 0.013 -0.062 0.000 -1.075 0.048 0.000 1.114 -0.047 0.000 0.000 -0.024 0.014 0.004 0.020 0.005 0.000 0.048 -1.241 0.000 -0.047 1.258 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.029 -0.016 0.000 -0.024 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.014 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908305 Edisp (eV): -12.29990 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.96536 1126.96536 1126.96536 Ewald -5131.28731 -8222.53009 -7129.76567 0.00000 -0.00013 382.02280 Hartree 6067.57864 3982.07132 4421.88171 -0.00000 -0.00000 267.02139 E(xc) -2508.47755 -2513.28412 -2509.54156 0.00003 0.00000 1.11454 Local -9189.01946 -4235.87031 -5548.64819 0.00026 0.00003 -632.10335 n-local -683.53083 -693.06721 -682.97763 0.00271 -0.00302 -2.34626 augment 156.70090 170.71193 155.60157 -0.00035 0.00008 -0.40415 Kinetic 10175.26335 10400.06279 10180.12689 0.06533 -0.00080 -15.72989 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99769 -15.00844 -13.64930 0.00000 -0.00000 0.44327 ------------------------------------------------------------------------------------- Total 0.19540 0.05122 -0.00681 0.00000 0.00000 0.01834 in kB 0.20432 0.05356 -0.00713 0.00000 0.00000 0.01917 external pressure = 0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.20 direct lattice vectors reciprocal lattice vectors 19.912238648 0.000000000 -0.221266650 0.050274343 -0.062234932 0.004857107 9.956119324 8.034073226 -0.110633325 0.000000000 0.124469864 0.000000000 -0.926310256 0.000000000 9.587937619 0.001160211 0.000000000 0.104409807 length of vectors 19.913467978 12.793861197 9.632580053 0.080151655 0.124469864 0.104416253 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 -.399E-06 0.545E+02 0.125E+03 -.103E-04 -.549E+02 0.452E+00 0.136E-19 0.375E+00 -.296E-03 0.128E-06 0.168E-02 0.126E+03 0.399E-06 -.545E+02 -.125E+03 0.103E-04 0.549E+02 -.452E+00 -.136E-19 -.375E+00 0.296E-03 -.128E-06 -.168E-02 -.140E+03 -.215E-05 0.601E+02 0.140E+03 0.195E-04 -.604E+02 0.603E+00 0.000E+00 0.280E+00 0.162E-02 -.121E-06 0.103E-02 0.140E+03 0.215E-05 -.601E+02 -.140E+03 -.195E-04 0.604E+02 -.603E+00 0.000E+00 -.280E+00 -.162E-02 0.121E-06 -.103E-02 -.357E+02 -.747E+02 -.640E+02 0.351E+02 0.742E+02 0.645E+02 0.547E+00 0.543E+00 -.396E+00 -.706E-03 0.784E-03 -.284E-02 0.357E+02 -.747E+02 0.640E+02 -.351E+02 0.742E+02 -.645E+02 -.547E+00 0.543E+00 0.396E+00 0.706E-03 0.784E-03 0.284E-02 0.357E+02 0.747E+02 0.640E+02 -.351E+02 -.742E+02 -.645E+02 -.547E+00 -.543E+00 0.396E+00 0.706E-03 -.784E-03 0.284E-02 -.357E+02 0.747E+02 -.640E+02 0.351E+02 -.742E+02 0.645E+02 0.547E+00 -.543E+00 -.396E+00 -.706E-03 -.784E-03 -.284E-02 -.785E-12 -.354E-14 -.220E-11 0.888E-15 -.112E-14 -.441E-12 -.129E-25 0.000E+00 0.000E+00 -.424E-12 0.680E-12 0.661E-12 -.249E-14 -.398E-15 0.296E-13 0.362E-13 -.127E-13 0.104E-12 0.162E-25 0.000E+00 0.000E+00 -.785E-12 0.116E-11 -.802E-13 -.316E-13 -.144E-13 -.219E-13 -.101E-11 0.105E-11 -.220E-11 0.129E-24 0.000E+00 -.207E-24 0.149E-11 -.223E-12 -.343E-12 0.103E-11 0.317E-11 0.228E-11 -.105E-11 -.106E-11 -.222E-11 -.233E-24 0.000E+00 0.207E-24 -.692E-13 0.254E-12 -.118E-11 -.130E+01 0.585E+00 0.148E+01 0.128E+01 -.416E+00 -.184E+01 0.379E-01 -.143E+00 0.355E+00 0.555E-03 -.381E-03 0.124E-02 0.130E+01 0.585E+00 -.148E+01 -.128E+01 -.416E+00 0.184E+01 -.379E-01 -.143E+00 -.355E+00 -.556E-03 -.381E-03 -.124E-02 0.130E+01 -.585E+00 -.148E+01 -.128E+01 0.416E+00 0.184E+01 -.379E-01 0.143E+00 -.355E+00 -.555E-03 0.381E-03 -.124E-02 -.130E+01 -.585E+00 0.148E+01 0.128E+01 0.416E+00 -.184E+01 0.379E-01 0.143E+00 0.355E+00 0.556E-03 0.381E-03 0.124E-02 -.537E+02 0.478E+01 -.586E+01 0.529E+02 -.672E+01 0.640E+01 0.906E+00 0.198E+01 -.557E+00 -.291E-02 -.380E-02 0.323E-03 0.537E+02 0.478E+01 0.586E+01 -.529E+02 -.672E+01 -.640E+01 -.906E+00 0.198E+01 0.557E+00 0.291E-02 -.380E-02 -.323E-03 0.537E+02 -.478E+01 0.586E+01 -.529E+02 0.672E+01 -.640E+01 -.906E+00 -.198E+01 0.557E+00 0.291E-02 0.380E-02 -.323E-03 -.537E+02 -.478E+01 -.586E+01 0.529E+02 0.672E+01 0.640E+01 0.906E+00 -.198E+01 -.557E+00 -.291E-02 0.380E-02 0.323E-03 0.519E+02 -.436E+01 0.126E+02 -.545E+02 0.587E+01 -.126E+02 0.251E+01 -.149E+01 -.421E-01 -.465E-03 0.221E-02 -.634E-02 -.519E+02 -.436E+01 -.126E+02 0.545E+02 0.587E+01 0.126E+02 -.251E+01 -.149E+01 0.421E-01 0.465E-03 0.221E-02 0.634E-02 -.519E+02 0.436E+01 -.126E+02 0.545E+02 -.587E+01 0.126E+02 -.251E+01 0.149E+01 0.421E-01 0.465E-03 -.221E-02 0.634E-02 0.519E+02 0.436E+01 0.126E+02 -.545E+02 -.587E+01 -.126E+02 0.251E+01 0.149E+01 -.421E-01 -.465E-03 -.221E-02 -.634E-02 0.126E+02 -.209E-06 -.558E+02 -.129E+02 0.105E-04 0.561E+02 0.383E+00 0.000E+00 -.241E+00 -.869E-03 -.893E-07 0.356E-02 -.126E+02 0.209E-06 0.558E+02 0.129E+02 -.105E-04 -.561E+02 -.383E+00 0.000E+00 0.241E+00 0.869E-03 0.893E-07 -.356E-02 0.370E+02 -.105E-06 0.756E+02 -.376E+02 0.777E-05 -.760E+02 0.604E+00 0.000E+00 0.437E+00 -.186E-02 -.101E-06 -.393E-03 -.370E+02 0.105E-06 -.756E+02 0.376E+02 -.777E-05 0.760E+02 -.604E+00 0.000E+00 -.437E+00 0.186E-02 0.101E-06 0.393E-03 0.214E+02 -.823E+02 0.312E+02 -.216E+02 0.825E+02 -.316E+02 0.228E+00 -.163E+00 0.393E+00 -.302E-03 -.627E-03 0.387E-03 -.214E+02 -.823E+02 -.312E+02 0.216E+02 0.825E+02 0.316E+02 -.228E+00 -.163E+00 -.393E+00 0.302E-03 -.627E-03 -.387E-03 -.214E+02 0.823E+02 -.312E+02 0.216E+02 -.825E+02 0.316E+02 -.228E+00 0.163E+00 -.393E+00 0.302E-03 0.627E-03 -.387E-03 0.214E+02 0.823E+02 0.312E+02 -.216E+02 -.825E+02 -.316E+02 0.228E+00 0.163E+00 0.393E+00 -.302E-03 0.627E-03 0.387E-03 0.242E+02 -.228E+03 0.999E+02 -.341E+02 0.264E+03 -.120E+03 0.100E+02 -.353E+02 0.202E+02 0.152E-02 -.314E-02 0.580E-03 -.242E+02 -.228E+03 -.999E+02 0.341E+02 0.264E+03 0.120E+03 -.100E+02 -.353E+02 -.202E+02 -.152E-02 -.314E-02 -.580E-03 -.242E+02 0.228E+03 -.999E+02 0.341E+02 -.264E+03 0.120E+03 -.100E+02 0.353E+02 -.202E+02 -.152E-02 0.314E-02 -.580E-03 0.242E+02 0.228E+03 0.999E+02 -.341E+02 -.264E+03 -.120E+03 0.100E+02 0.353E+02 0.202E+02 0.152E-02 0.314E-02 0.580E-03 0.108E+02 0.236E+03 0.113E+03 -.196E+02 -.272E+03 -.136E+03 0.881E+01 0.359E+02 0.223E+02 -.792E-03 -.372E-02 0.665E-03 -.108E+02 0.236E+03 -.113E+03 0.196E+02 -.272E+03 0.136E+03 -.881E+01 0.359E+02 -.223E+02 0.791E-03 -.372E-02 -.665E-03 -.108E+02 -.236E+03 -.113E+03 0.196E+02 0.272E+03 0.136E+03 -.881E+01 -.359E+02 -.223E+02 0.792E-03 0.372E-02 -.665E-03 0.108E+02 -.236E+03 0.113E+03 -.196E+02 0.272E+03 -.136E+03 0.881E+01 -.359E+02 0.223E+02 -.791E-03 0.372E-02 0.665E-03 0.355E+02 0.143E+02 -.235E+03 -.496E+02 -.162E+02 0.276E+03 0.142E+02 0.192E+01 -.411E+02 -.137E-03 -.286E-02 -.110E-02 -.355E+02 0.143E+02 0.235E+03 0.496E+02 -.162E+02 -.276E+03 -.142E+02 0.192E+01 0.411E+02 0.137E-03 -.286E-02 0.110E-02 -.355E+02 -.143E+02 0.235E+03 0.496E+02 0.162E+02 -.276E+03 -.142E+02 -.192E+01 0.411E+02 0.137E-03 0.286E-02 0.110E-02 0.355E+02 -.143E+02 -.235E+03 -.496E+02 0.162E+02 0.276E+03 0.142E+02 -.192E+01 -.411E+02 -.137E-03 0.286E-02 -.110E-02 -.121E+02 -.204E+03 0.985E+02 0.378E+01 0.238E+03 -.115E+03 0.840E+01 -.340E+02 0.162E+02 -.639E-03 -.223E-02 0.212E-02 0.121E+02 -.204E+03 -.985E+02 -.378E+01 0.238E+03 0.115E+03 -.840E+01 -.340E+02 -.162E+02 0.639E-03 -.223E-02 -.212E-02 0.121E+02 0.204E+03 -.985E+02 -.378E+01 -.238E+03 0.115E+03 -.840E+01 0.340E+02 -.162E+02 0.639E-03 0.223E-02 -.212E-02 -.121E+02 0.204E+03 0.985E+02 0.378E+01 -.238E+03 -.115E+03 0.840E+01 0.340E+02 0.162E+02 -.639E-03 0.223E-02 0.212E-02 0.711E+01 0.196E+03 0.103E+03 -.174E+02 -.228E+03 -.119E+03 0.104E+02 0.322E+02 0.162E+02 0.172E-02 0.678E-02 0.207E-02 -.711E+01 0.196E+03 -.103E+03 0.174E+02 -.228E+03 0.119E+03 -.104E+02 0.322E+02 -.162E+02 -.172E-02 0.678E-02 -.207E-02 -.711E+01 -.196E+03 -.103E+03 0.174E+02 0.228E+03 0.119E+03 -.104E+02 -.322E+02 -.162E+02 -.172E-02 -.678E-02 -.207E-02 0.711E+01 -.196E+03 0.103E+03 -.174E+02 0.228E+03 -.119E+03 0.104E+02 -.322E+02 0.162E+02 0.172E-02 -.678E-02 0.207E-02 0.253E+02 -.132E+02 -.225E+03 -.379E+02 0.149E+02 0.264E+03 0.126E+02 -.166E+01 -.388E+02 0.481E-03 0.162E-03 0.376E-02 -.253E+02 -.132E+02 0.225E+03 0.379E+02 0.149E+02 -.264E+03 -.126E+02 -.166E+01 0.388E+02 -.482E-03 0.162E-03 -.376E-02 -.253E+02 0.132E+02 0.225E+03 0.379E+02 -.149E+02 -.264E+03 -.126E+02 0.166E+01 0.388E+02 -.481E-03 -.162E-03 -.376E-02 0.253E+02 0.132E+02 -.225E+03 -.379E+02 -.149E+02 0.264E+03 0.126E+02 0.166E+01 -.388E+02 0.482E-03 -.162E-03 0.376E-02 -.247E+03 -.468E+02 -.122E+02 0.288E+03 0.531E+02 0.161E+02 -.404E+02 -.631E+01 -.393E+01 -.179E-02 -.129E-02 0.151E-02 0.247E+03 -.468E+02 0.122E+02 -.288E+03 0.531E+02 -.161E+02 0.404E+02 -.631E+01 0.393E+01 0.179E-02 -.129E-02 -.151E-02 0.247E+03 0.468E+02 0.122E+02 -.288E+03 -.531E+02 -.161E+02 0.404E+02 0.631E+01 0.393E+01 0.179E-02 0.129E-02 -.151E-02 -.247E+03 0.468E+02 -.122E+02 0.288E+03 -.531E+02 0.161E+02 -.404E+02 0.631E+01 -.393E+01 -.179E-02 0.129E-02 0.151E-02 -.279E+03 0.169E+02 -.235E+01 0.326E+03 -.185E+02 0.334E+01 -.469E+02 0.163E+01 -.101E+01 -.228E-02 0.579E-03 0.103E-02 0.279E+03 0.169E+02 0.235E+01 -.326E+03 -.185E+02 -.334E+01 0.469E+02 0.163E+01 0.101E+01 0.228E-02 0.579E-03 -.103E-02 0.279E+03 -.169E+02 0.235E+01 -.326E+03 0.185E+02 -.334E+01 0.469E+02 -.163E+01 0.101E+01 0.228E-02 -.579E-03 -.103E-02 -.279E+03 -.169E+02 -.235E+01 0.326E+03 0.185E+02 0.334E+01 -.469E+02 -.163E+01 -.101E+01 -.228E-02 -.579E-03 0.103E-02 -.130E+02 0.627E-05 -.124E+03 -.805E+00 0.207E-05 0.912E+02 0.138E+02 0.271E-19 0.325E+02 0.220E-02 0.166E-06 0.422E-02 0.130E+02 -.627E-05 0.124E+03 0.805E+00 -.207E-05 -.912E+02 -.138E+02 -.271E-19 -.325E+02 -.220E-02 -.166E-06 -.422E-02 0.763E+00 0.340E-05 -.110E+03 -.497E+01 -.391E-06 0.774E+02 0.419E+01 0.136E-19 0.329E+02 0.166E-02 -.120E-07 -.145E-02 -.763E+00 -.340E-05 0.110E+03 0.497E+01 0.391E-06 -.774E+02 -.419E+01 -.136E-19 -.329E+02 -.166E-02 0.120E-07 0.145E-02 0.268E+02 0.533E+02 -.770E+00 -.316E+02 -.214E+02 -.948E+01 0.485E+01 -.319E+02 0.103E+02 -.161E-02 0.167E-02 -.150E-02 -.268E+02 0.533E+02 0.770E+00 0.316E+02 -.214E+02 0.948E+01 -.485E+01 -.319E+02 -.103E+02 0.161E-02 0.167E-02 0.150E-02 -.268E+02 -.533E+02 0.770E+00 0.316E+02 0.214E+02 0.948E+01 -.485E+01 0.319E+02 -.103E+02 0.161E-02 -.167E-02 0.150E-02 0.268E+02 -.533E+02 -.770E+00 -.316E+02 0.214E+02 -.948E+01 0.485E+01 0.319E+02 0.103E+02 -.161E-02 -.167E-02 -.150E-02 0.189E+02 -.107E+03 0.157E+03 -.535E+02 0.997E+02 -.176E+03 0.347E+02 0.686E+01 0.188E+02 0.169E-04 -.282E-02 0.345E-02 -.189E+02 -.107E+03 -.157E+03 0.535E+02 0.997E+02 0.176E+03 -.347E+02 0.686E+01 -.188E+02 -.170E-04 -.282E-02 -.345E-02 -.189E+02 0.107E+03 -.157E+03 0.535E+02 -.997E+02 0.176E+03 -.347E+02 -.686E+01 -.188E+02 -.169E-04 0.282E-02 -.345E-02 0.189E+02 0.107E+03 0.157E+03 -.535E+02 -.997E+02 -.176E+03 0.347E+02 -.686E+01 0.188E+02 0.170E-04 0.282E-02 0.345E-02 0.234E+02 0.104E+03 0.118E+03 -.605E+02 -.923E+02 -.121E+03 0.371E+02 -.118E+02 0.304E+01 -.197E-02 0.223E-02 -.368E-02 -.234E+02 0.104E+03 -.118E+03 0.605E+02 -.923E+02 0.121E+03 -.371E+02 -.118E+02 -.304E+01 0.197E-02 0.223E-02 0.368E-02 -.234E+02 -.104E+03 -.118E+03 0.605E+02 0.923E+02 0.121E+03 -.371E+02 0.118E+02 -.304E+01 0.197E-02 -.223E-02 0.368E-02 0.234E+02 -.104E+03 0.118E+03 -.605E+02 0.923E+02 -.121E+03 0.371E+02 0.118E+02 0.304E+01 -.197E-02 -.223E-02 -.368E-02 -.161E+02 0.355E+02 -.287E+02 0.376E+02 -.135E+02 0.418E+02 -.214E+02 -.220E+02 -.132E+02 -.162E-02 -.469E-04 0.296E-03 0.161E+02 0.355E+02 0.287E+02 -.376E+02 -.135E+02 -.418E+02 0.214E+02 -.220E+02 0.132E+02 0.162E-02 -.468E-04 -.296E-03 0.161E+02 -.355E+02 0.287E+02 -.376E+02 0.135E+02 -.418E+02 0.214E+02 0.220E+02 0.132E+02 0.162E-02 0.469E-04 -.296E-03 -.161E+02 -.355E+02 -.287E+02 0.376E+02 0.135E+02 0.418E+02 -.214E+02 0.220E+02 -.132E+02 -.162E-02 0.468E-04 0.296E-03 0.335E+02 -.403E-05 -.528E+02 -.618E+02 -.126E-05 0.299E+02 0.283E+02 0.000E+00 0.229E+02 -.240E-03 0.347E-07 -.223E-02 -.335E+02 0.403E-05 0.528E+02 0.618E+02 0.126E-05 -.299E+02 -.283E+02 0.000E+00 -.229E+02 0.240E-03 -.347E-07 0.223E-02 -.735E+02 0.143E-05 -.377E+02 0.814E+02 0.423E-07 0.392E+02 -.789E+01 0.529E-22 -.148E+01 -.944E-04 -.323E-07 0.499E-03 0.735E+02 -.143E-05 0.377E+02 -.814E+02 -.423E-07 -.392E+02 0.789E+01 -.529E-22 0.148E+01 0.944E-04 0.323E-07 -.499E-03 0.316E+02 0.574E-06 -.942E+02 -.356E+02 0.458E-06 0.102E+03 0.407E+01 0.424E-21 -.745E+01 0.718E-03 -.403E-08 0.102E-03 -.316E+02 -.574E-06 0.942E+02 0.356E+02 -.458E-06 -.102E+03 -.407E+01 -.424E-21 0.745E+01 -.718E-03 0.403E-08 -.102E-03 -.532E+02 -.289E-07 -.391E+02 0.600E+02 0.370E-07 0.419E+02 -.678E+01 0.000E+00 -.280E+01 0.877E-03 0.982E-08 0.219E-03 0.532E+02 0.289E-07 0.391E+02 -.600E+02 -.370E-07 -.419E+02 0.678E+01 0.000E+00 0.280E+01 -.877E-03 -.982E-08 -.219E-03 0.483E+02 -.309E-07 -.899E+02 -.534E+02 0.150E-06 0.966E+02 0.520E+01 0.000E+00 -.665E+01 0.161E-03 0.521E-08 -.387E-04 -.483E+02 0.309E-07 0.899E+02 0.534E+02 -.150E-06 -.966E+02 -.520E+01 0.000E+00 0.665E+01 -.161E-03 -.521E-08 0.387E-04 -.359E+02 0.272E+02 -.490E+02 0.402E+02 -.291E+02 0.542E+02 -.437E+01 0.190E+01 -.518E+01 0.928E-04 0.191E-03 -.270E-04 0.359E+02 0.272E+02 0.490E+02 -.402E+02 -.291E+02 -.542E+02 0.437E+01 0.190E+01 0.518E+01 -.928E-04 0.191E-03 0.270E-04 0.359E+02 -.272E+02 0.490E+02 -.402E+02 0.291E+02 -.542E+02 0.437E+01 -.190E+01 0.518E+01 -.928E-04 -.191E-03 0.270E-04 -.359E+02 -.272E+02 -.490E+02 0.402E+02 0.291E+02 0.542E+02 -.437E+01 -.190E+01 -.518E+01 0.928E-04 -.191E-03 -.270E-04 0.417E+02 0.656E+02 0.190E+02 -.459E+02 -.717E+02 -.207E+02 0.418E+01 0.614E+01 0.180E+01 -.486E-03 0.972E-04 -.502E-03 -.417E+02 0.656E+02 -.190E+02 0.459E+02 -.717E+02 0.207E+02 -.418E+01 0.614E+01 -.180E+01 0.486E-03 0.972E-04 0.502E-03 -.417E+02 -.656E+02 -.190E+02 0.459E+02 0.717E+02 0.207E+02 -.418E+01 -.614E+01 -.180E+01 0.486E-03 -.972E-04 0.502E-03 0.417E+02 -.656E+02 0.190E+02 -.459E+02 0.717E+02 -.207E+02 0.418E+01 -.614E+01 0.180E+01 -.486E-03 -.972E-04 -.502E-03 -.629E+02 -.190E+02 0.460E+02 0.700E+02 0.188E+02 -.495E+02 -.700E+01 0.277E+00 0.348E+01 0.198E-03 -.451E-03 0.214E-03 0.629E+02 -.190E+02 -.460E+02 -.700E+02 0.188E+02 0.495E+02 0.700E+01 0.277E+00 -.348E+01 -.198E-03 -.451E-03 -.214E-03 0.629E+02 0.190E+02 -.460E+02 -.700E+02 -.188E+02 0.495E+02 0.700E+01 -.277E+00 -.348E+01 -.198E-03 0.451E-03 -.214E-03 -.629E+02 0.190E+02 0.460E+02 0.700E+02 -.188E+02 -.495E+02 -.700E+01 -.277E+00 0.348E+01 0.198E-03 0.451E-03 0.214E-03 -.178E+02 -.455E+02 -.242E+02 0.189E+02 0.490E+02 0.311E+02 -.115E+01 -.353E+01 -.691E+01 -.738E-04 -.437E-03 0.535E-03 0.178E+02 -.455E+02 0.242E+02 -.189E+02 0.490E+02 -.311E+02 0.115E+01 -.353E+01 0.691E+01 0.738E-04 -.437E-03 -.535E-03 0.178E+02 0.455E+02 0.242E+02 -.189E+02 -.490E+02 -.311E+02 0.115E+01 0.353E+01 0.691E+01 0.738E-04 0.437E-03 -.535E-03 -.178E+02 0.455E+02 -.242E+02 0.189E+02 -.490E+02 0.311E+02 -.115E+01 0.353E+01 -.691E+01 -.738E-04 0.437E-03 0.535E-03 -.525E+02 0.262E+02 0.661E+02 0.581E+02 -.266E+02 -.724E+02 -.559E+01 0.289E+00 0.628E+01 -.135E-03 0.325E-03 -.472E-03 0.525E+02 0.262E+02 -.661E+02 -.581E+02 -.266E+02 0.724E+02 0.559E+01 0.289E+00 -.628E+01 0.135E-03 0.325E-03 0.472E-03 0.525E+02 -.262E+02 -.661E+02 -.581E+02 0.266E+02 0.724E+02 0.559E+01 -.289E+00 -.628E+01 0.135E-03 -.325E-03 0.472E-03 -.525E+02 -.262E+02 0.661E+02 0.581E+02 0.266E+02 -.724E+02 -.559E+01 -.289E+00 0.628E+01 -.135E-03 -.325E-03 -.472E-03 -.320E+02 0.500E+02 -.230E+02 0.348E+02 -.539E+02 0.292E+02 -.280E+01 0.398E+01 -.630E+01 -.333E-03 0.286E-03 -.639E-03 0.320E+02 0.500E+02 0.230E+02 -.348E+02 -.539E+02 -.292E+02 0.280E+01 0.398E+01 0.630E+01 0.333E-03 0.286E-03 0.639E-03 0.320E+02 -.500E+02 0.230E+02 -.348E+02 0.539E+02 -.292E+02 0.280E+01 -.398E+01 0.630E+01 0.333E-03 -.286E-03 0.639E-03 -.320E+02 -.500E+02 -.230E+02 0.348E+02 0.539E+02 0.292E+02 -.280E+01 -.398E+01 -.630E+01 -.333E-03 -.286E-03 -.639E-03 -.285E+01 0.802E+02 -.274E+01 0.358E+01 -.879E+02 0.212E+01 -.764E+00 0.767E+01 0.618E+00 -.270E-03 0.284E-03 0.569E-04 0.285E+01 0.802E+02 0.274E+01 -.358E+01 -.879E+02 -.212E+01 0.764E+00 0.767E+01 -.618E+00 0.270E-03 0.284E-03 -.570E-04 0.285E+01 -.802E+02 0.274E+01 -.358E+01 0.879E+02 -.212E+01 0.764E+00 -.767E+01 -.618E+00 0.270E-03 -.284E-03 -.569E-04 -.285E+01 -.802E+02 -.274E+01 0.358E+01 0.879E+02 0.212E+01 -.764E+00 -.767E+01 0.618E+00 -.270E-03 -.284E-03 0.570E-04 0.468E+02 -.103E+02 0.215E+02 -.536E+02 0.121E+02 -.254E+02 0.677E+01 -.179E+01 0.384E+01 -.424E-03 -.125E-03 0.699E-04 -.468E+02 -.103E+02 -.215E+02 0.536E+02 0.121E+02 0.254E+02 -.677E+01 -.179E+01 -.384E+01 0.424E-03 -.125E-03 -.699E-04 -.468E+02 0.103E+02 -.215E+02 0.536E+02 -.121E+02 0.254E+02 -.677E+01 0.179E+01 -.384E+01 0.424E-03 0.125E-03 -.699E-04 0.468E+02 0.103E+02 0.215E+02 -.536E+02 -.121E+02 -.254E+02 0.677E+01 0.179E+01 0.384E+01 -.424E-03 0.125E-03 0.699E-04 -.594E+02 -.885E-06 0.159E+02 0.665E+02 -.129E-05 -.184E+02 -.706E+01 -.847E-21 0.249E+01 -.957E-03 0.154E-07 0.801E-04 0.594E+02 0.885E-06 -.159E+02 -.665E+02 0.129E-05 0.184E+02 0.706E+01 0.847E-21 -.249E+01 0.957E-03 -.154E-07 -.801E-04 0.133E+02 0.151E-07 -.803E+02 -.137E+02 -.118E-06 0.885E+02 0.422E+00 0.000E+00 -.814E+01 0.146E-04 0.101E-07 -.105E-02 -.133E+02 -.151E-07 0.803E+02 0.137E+02 0.118E-06 -.885E+02 -.422E+00 0.000E+00 0.814E+01 -.146E-04 -.101E-07 0.105E-02 ----------------------------------------------------------------------------------------------- 0.924E-10 0.283E-10 -.329E-09 -.826E-12 0.522E-14 0.185E-12 0.616E-14 -.244E-14 0.178E-14 -.330E-10 0.132E-10 0.394E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43525 -0.00000 3.86746 0.003209 -0.000000 -0.002551 5.55068 -0.00000 5.49921 -0.003209 -0.000000 0.002551 2.93968 -0.00000 8.90653 -0.004333 -0.000000 0.004292 16.04625 -0.00000 0.46014 0.004333 -0.000000 -0.004292 23.02050 4.93815 7.80462 0.003986 0.001371 -0.006506 15.87766 4.93815 1.34078 -0.003986 0.001371 0.006506 5.92154 3.09592 1.45142 -0.003986 -0.001371 0.006506 13.06438 3.09592 7.91525 0.003986 -0.001371 -0.006506 9.49296 -0.00000 4.68334 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.51490 4.01704 4.73865 0.000000 -0.000000 -0.000000 14.47102 4.01704 4.62802 0.000000 -0.000000 -0.000000 19.71483 4.01865 2.14248 0.015833 0.003663 -0.001265 19.18334 4.01865 7.00292 -0.015833 0.003663 0.001265 9.22722 4.01542 7.11356 -0.015833 -0.003663 0.001265 9.75871 4.01542 2.25311 0.015833 -0.003663 -0.001265 21.34505 5.27869 4.72294 0.001107 0.026229 0.004102 17.55312 5.27869 4.42247 -0.001107 0.026229 -0.004102 7.59700 2.75538 4.53310 -0.001107 -0.026229 -0.004102 11.38893 2.75538 4.83357 0.001107 -0.026229 0.004102 17.05477 2.75452 9.27207 -0.006636 0.003808 0.024837 21.84340 2.75452 -0.12666 0.006636 0.003808 -0.024837 11.88728 5.27955 -0.01603 0.006636 -0.003808 -0.024837 7.09865 5.27955 9.38270 -0.006636 -0.003808 0.024837 3.90116 -0.00000 2.57245 0.000256 -0.000000 0.000656 15.08477 -0.00000 6.79422 -0.000256 -0.000000 -0.000656 2.27602 -0.00000 5.82128 -0.006719 -0.000000 0.000480 16.70991 -0.00000 3.54539 0.006719 -0.000000 -0.000480 23.43554 6.24075 1.01506 -0.001393 0.003377 -0.006843 15.46263 6.24075 8.13034 0.001393 0.003377 0.006843 5.50651 1.79333 8.24097 0.001393 -0.003377 0.006843 13.47942 1.79333 1.12570 -0.001393 -0.003377 -0.006843 20.45307 3.86539 8.58880 -0.000425 0.000823 0.008755 18.44510 3.86539 0.55660 0.000425 0.000823 -0.008755 8.48898 4.16868 0.66723 0.000425 -0.000823 -0.008755 10.49695 4.16868 8.69944 -0.000425 -0.000823 0.008755 20.93501 4.17265 3.82985 -0.011249 -0.020639 -0.005921 17.96315 4.17265 5.31556 0.011249 -0.020639 0.005921 8.00703 3.86142 5.42619 0.011249 0.020639 0.005921 10.97890 3.86142 3.94048 -0.011249 0.020639 -0.005921 20.76730 5.09225 6.06866 -0.006990 -0.003653 -0.007176 18.13087 5.09225 3.07674 0.006990 -0.003653 0.007176 8.17475 2.94183 3.18738 0.006990 0.003653 0.007176 10.81118 2.94183 6.17929 -0.006990 0.003653 -0.007176 20.90048 6.59368 4.13678 -0.002836 0.005426 -0.001813 17.99769 6.59368 5.00863 0.002836 0.005426 0.001813 8.04157 1.44039 5.11926 0.002836 -0.005426 0.001813 10.94436 1.44039 4.24741 -0.002836 -0.005426 -0.001813 20.40144 1.45312 8.88623 -0.008197 -0.012389 0.010249 18.49673 1.45312 0.25918 0.008197 -0.012389 -0.010249 8.54061 6.58096 0.36981 0.008197 0.012389 -0.010249 10.44532 6.58096 8.99686 -0.008197 0.012389 0.010249 21.30689 2.95641 1.25074 -0.002496 0.005118 0.012902 17.59127 2.95641 7.89467 0.002496 0.005118 -0.012902 7.63515 5.07767 8.00530 0.002496 -0.005118 -0.012902 11.35078 5.07767 1.36137 -0.002496 -0.005118 0.012902 22.83215 5.34874 4.82357 0.003602 0.000909 -0.004538 16.06601 5.34874 4.32183 -0.003602 0.000909 0.004538 6.10989 2.68534 4.43246 -0.003602 -0.000909 0.004538 12.87603 2.68534 4.93421 0.003602 -0.000909 -0.004538 3.40152 2.69970 0.11293 0.001311 0.000577 0.012706 15.58441 2.69970 9.25374 -0.001311 0.000577 -0.012706 25.54052 5.33437 9.14311 -0.001311 -0.000577 -0.012706 13.35764 5.33437 0.00230 0.001311 -0.000577 0.012706 0.72937 -0.00000 1.94061 0.006876 -0.000000 -0.003333 18.25655 -0.00000 7.42606 -0.006876 -0.000000 0.003333 10.01601 -0.00000 6.64857 -0.015404 -0.000000 -0.002176 8.96992 -0.00000 2.71810 0.015404 -0.000000 0.002176 3.66209 2.74968 6.13481 0.007694 -0.015116 0.017381 15.32383 2.74968 3.23186 -0.007694 -0.015116 -0.017381 25.27995 5.28439 3.12123 -0.007694 0.015116 -0.017381 13.61821 5.28439 6.02418 0.007694 0.015116 0.017381 20.44256 5.84457 1.49443 -0.004483 0.002619 0.007702 18.45561 5.84457 7.65098 0.004483 0.002619 -0.007702 8.49949 2.18950 7.76161 0.004483 -0.002619 -0.007702 10.48644 2.18950 1.60506 -0.004483 -0.002619 0.007702 19.85647 2.20309 6.23172 -0.004085 0.003326 0.020011 19.04170 2.20309 2.91368 0.004085 0.003326 -0.020011 9.08558 5.83099 3.02431 0.004085 -0.003326 -0.020011 9.90035 5.83099 6.34236 -0.004085 -0.003326 0.020011 3.60927 2.99835 3.20295 0.003843 0.002949 0.001225 15.37666 2.99835 6.16372 -0.003843 0.002949 -0.001225 25.33278 5.03573 6.05309 -0.003843 -0.002949 -0.001225 13.56539 5.03573 3.09232 0.003843 -0.002949 0.001225 12.29801 -0.00000 7.91388 0.007304 -0.000000 0.007590 6.68791 -0.00000 1.45279 -0.007304 -0.000000 -0.007590 1.69253 -0.00000 2.13784 -0.000624 -0.000000 -0.008269 17.29340 -0.00000 7.22883 0.000624 -0.000000 0.008269 0.27514 -0.00000 2.79904 -0.004623 -0.000000 0.017378 18.71079 -0.00000 6.56763 0.004623 -0.000000 -0.017378 10.93402 -0.00000 7.04505 -0.005106 -0.000000 -0.011973 8.05191 -0.00000 2.32162 0.005106 -0.000000 0.011973 9.42197 -0.00000 7.41763 0.008933 -0.000000 -0.007560 9.56396 -0.00000 1.94904 -0.008933 -0.000000 0.007560 4.28224 2.45645 6.87148 -0.013077 0.001497 -0.019552 14.70369 2.45645 2.49519 0.013077 0.001497 0.019552 24.65981 5.57762 2.38455 0.013077 -0.001497 0.019552 14.23836 5.57762 6.76085 -0.013077 -0.001497 -0.019552 3.13288 1.94112 5.91008 0.003681 -0.001860 -0.000114 15.85305 1.94112 3.45659 -0.003681 -0.001860 0.000114 25.80917 6.09295 3.34596 -0.003681 0.001860 0.000114 13.08900 6.09295 5.79944 0.003681 0.001860 -0.000114 21.33888 5.81241 1.07660 0.002354 -0.001817 -0.006300 17.55928 5.81241 8.06881 -0.002354 -0.001817 0.006300 7.60317 2.22166 8.17944 -0.002354 0.001817 0.006300 11.38276 2.22166 1.18723 0.002354 0.001817 -0.006300 20.60986 6.28603 2.36308 -0.000709 -0.001908 -0.011592 18.28831 6.28603 6.78232 0.000709 -0.001908 0.011592 8.33219 1.74804 6.89295 0.000709 0.001908 0.011592 10.65374 1.74804 2.47372 -0.000709 0.001908 -0.011592 20.52147 2.16559 5.52061 0.010997 0.000612 -0.019153 18.37669 2.16559 3.62479 -0.010997 0.000612 0.019153 8.42057 5.86848 3.73542 -0.010997 -0.000612 0.019153 10.56535 5.86848 5.63125 0.010997 -0.000612 -0.019153 20.22769 1.70864 7.00143 -0.007286 0.005699 -0.025562 18.67048 1.70864 2.14398 0.007286 0.005699 0.025562 8.71436 6.32543 2.25461 0.007286 -0.005699 0.025562 10.27157 6.32543 7.11206 -0.007286 -0.005699 -0.025562 3.69821 2.01660 3.11790 -0.002770 -0.004927 0.004642 15.28772 2.01660 6.24877 0.002770 -0.004927 -0.004642 25.24384 6.01748 6.13814 0.002770 0.004927 -0.004642 13.65433 6.01748 3.00727 -0.002770 0.004927 0.004642 22.68261 3.20633 2.50542 -0.003734 0.004960 -0.001063 16.21555 3.20633 6.63998 0.003734 0.004960 0.001063 6.25943 4.82774 6.75061 0.003734 -0.004960 0.001063 12.72649 4.82774 2.61606 -0.003734 -0.004960 -0.001063 13.24411 -0.00000 7.61271 -0.004234 -0.000000 0.003398 5.74181 -0.00000 1.75396 0.004234 -0.000000 -0.003398 12.27511 -0.00000 8.89456 0.006439 -0.000000 -0.008603 6.71082 -0.00000 0.47211 -0.006439 -0.000000 0.008603 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8532788244 eV energy without entropy= -689.8532788244 energy(sigma->0) = -689.85327882 d Force = 0.2211580E-03[ 0.195E-04, 0.423E-03] d Energy = 0.2440088E-03-0.229E-04 d Force = 0.1746868E+00[ 0.174E+00, 0.175E+00] d Ewald = 0.6368156E-01 0.111E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3746176E-03 (-0.1484350E-01) number of electron 560.0000001 magnetization augmentation part 35.0846986 magnetization free energy = -0.677553767688E+03 energy without entropy= -0.677553767688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3020892E-03 (-0.3500091E-03) number of electron 560.0000001 magnetization augmentation part 35.0835900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9946 0.9946 free energy = -0.677554069777E+03 energy without entropy= -0.677554069777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2081745E-04 (-0.7438481E-05) number of electron 560.0000001 magnetization augmentation part 35.0833026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5081 1.0193 1.9968 free energy = -0.677554048960E+03 energy without entropy= -0.677554048960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6005634E-05 (-0.5356447E-05) number of electron 560.0000001 magnetization augmentation part 35.0833026 magnetization free energy = -0.677554042954E+03 energy without entropy= -0.677554042954E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5367 2 -35.5367 3 -35.1560 4 -35.1560 5 -35.0869 6 -35.0869 7 -35.0869 8 -35.0869 9 -39.1817 10 -39.2083 11 -39.0834 12 -39.0834 13 -39.0795 14 -39.0795 15 -39.0795 16 -39.0795 17 -95.1635 18 -95.1635 19 -95.1635 20 -95.1635 21 -94.8726 22 -94.8726 23 -94.8726 24 -94.8726 25 -93.8954 26 -93.8954 27 -93.3495 28 -93.3495 29 -93.2636 30 -93.2636 31 -93.2636 32 -93.2636 33 -74.4385 34 -74.4385 35 -74.4385 36 -74.4385 37 -74.6579 38 -74.6579 39 -74.6579 40 -74.6579 41 -74.6496 42 -74.6496 43 -74.6496 44 -74.6496 45 -74.8426 46 -74.8426 47 -74.8426 48 -74.8426 49 -74.6078 50 -74.6078 51 -74.6078 52 -74.6078 53 -74.5328 54 -74.5328 55 -74.5328 56 -74.5328 57 -74.7321 58 -74.7321 59 -74.7321 60 -74.7321 61 -74.2007 62 -74.2007 63 -74.2007 64 -74.2007 65 -75.2446 66 -75.2446 67 -74.9200 68 -74.9200 69 -75.1289 70 -75.1289 71 -75.1289 72 -75.1289 73 -74.8738 74 -74.8738 75 -74.8738 76 -74.8738 77 -75.3657 78 -75.3657 79 -75.3657 80 -75.3657 81 -75.1587 82 -75.1587 83 -75.1587 84 -75.1587 85 -75.1144 86 -75.1144 87 -38.7680 88 -38.7680 89 -39.1494 90 -39.1494 91 -38.0593 92 -38.0593 93 -38.9980 94 -38.9980 95 -38.2762 96 -38.2762 97 -38.2762 98 -38.2762 99 -38.5945 100 -38.5945 101 -38.5945 102 -38.5945 103 -38.2572 104 -38.2573 105 -38.2572 106 -38.2573 107 -38.5157 108 -38.5157 109 -38.5157 110 -38.5157 111 -39.1213 112 -39.1213 113 -39.1213 114 -39.1213 115 -38.8127 116 -38.8127 117 -38.8127 118 -38.8127 119 -38.6425 120 -38.6425 121 -38.6425 122 -38.6425 123 -38.5092 124 -38.5092 125 -38.5092 126 -38.5092 127 -38.6157 128 -38.6157 129 -38.7909 130 -38.7909 E-fermi : -0.2847 XC(G=0): -8.5161 alpha+bet : -7.6889 Fermi energy: -0.2847244258 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2528 2.00000 2 -28.2528 2.00000 3 -27.8902 2.00000 4 -27.8901 2.00000 5 -27.8158 2.00000 6 -27.8157 2.00000 7 -27.8097 2.00000 8 -27.8096 2.00000 9 -23.5814 2.00000 10 -23.5729 2.00000 11 -23.5158 2.00000 12 -23.5130 2.00000 13 -23.2749 2.00000 14 -23.2694 2.00000 15 -23.2153 2.00000 16 -23.2109 2.00000 17 -20.1280 2.00000 18 -20.1035 2.00000 19 -20.0666 2.00000 20 -20.0437 2.00000 21 -19.9653 2.00000 22 -19.9456 2.00000 23 -19.9255 2.00000 24 -19.9216 2.00000 25 -19.8842 2.00000 26 -19.8645 2.00000 27 -19.8291 2.00000 28 -19.8276 2.00000 29 -19.7398 2.00000 30 -19.7362 2.00000 31 -19.7107 2.00000 32 -19.6975 2.00000 33 -19.6973 2.00000 34 -19.6844 2.00000 35 -19.6732 2.00000 36 -19.6592 2.00000 37 -19.4407 2.00000 38 -19.4102 2.00000 39 -19.3953 2.00000 40 -19.3900 2.00000 41 -19.3433 2.00000 42 -19.3420 2.00000 43 -19.3248 2.00000 44 -19.3212 2.00000 45 -19.3057 2.00000 46 -19.3016 2.00000 47 -19.2516 2.00000 48 -19.2416 2.00000 49 -19.2186 2.00000 50 -19.1790 2.00000 51 -19.1187 2.00000 52 -19.1010 2.00000 53 -19.0967 2.00000 54 -19.0828 2.00000 55 -19.0390 2.00000 56 -19.0364 2.00000 57 -19.0352 2.00000 58 -19.0188 2.00000 59 -18.9815 2.00000 60 -18.9595 2.00000 61 -18.9243 2.00000 62 -18.8991 2.00000 63 -13.5456 2.00000 64 -13.5443 2.00000 65 -13.0104 2.00000 66 -13.0055 2.00000 67 -12.9310 2.00000 68 -12.9289 2.00000 69 -12.8773 2.00000 70 -12.8744 2.00000 71 -11.7535 2.00000 72 -11.7517 2.00000 73 -11.7512 2.00000 74 -11.7511 2.00000 75 -11.7275 2.00000 76 -11.7274 2.00000 77 -11.4258 2.00000 78 -11.4199 2.00000 79 -11.4003 2.00000 80 -11.3967 2.00000 81 -11.3903 2.00000 82 -11.3902 2.00000 83 -11.3799 2.00000 84 -11.3770 2.00000 85 -11.3560 2.00000 86 -11.3548 2.00000 87 -11.3293 2.00000 88 -11.3251 2.00000 89 -11.3027 2.00000 90 -11.3000 2.00000 91 -11.2998 2.00000 92 -11.2974 2.00000 93 -11.2882 2.00000 94 -11.2856 2.00000 95 -9.6253 2.00000 96 -9.4582 2.00000 97 -9.4181 2.00000 98 -9.2576 2.00000 99 -9.2551 2.00000 100 -9.0251 2.00000 101 -9.0148 2.00000 102 -8.8659 2.00000 103 -8.1745 2.00000 104 -8.0464 2.00000 105 -7.9646 2.00000 106 -7.8947 2.00000 107 -7.8935 2.00000 108 -7.8626 2.00000 109 -7.8194 2.00000 110 -7.7936 2.00000 111 -7.7828 2.00000 112 -7.6900 2.00000 113 -7.6751 2.00000 114 -7.6478 2.00000 115 -7.6350 2.00000 116 -7.6186 2.00000 117 -7.5669 2.00000 118 -7.5379 2.00000 119 -7.4960 2.00000 120 -7.4893 2.00000 121 -7.4267 2.00000 122 -7.3446 2.00000 123 -7.3423 2.00000 124 -7.2362 2.00000 125 -7.1560 2.00000 126 -7.1528 2.00000 127 -7.1246 2.00000 128 -7.0399 2.00000 129 -6.9435 2.00000 130 -6.8995 2.00000 131 -6.8092 2.00000 132 -6.8021 2.00000 133 -6.7690 2.00000 134 -6.7460 2.00000 135 -6.7022 2.00000 136 -6.6671 2.00000 137 -6.5459 2.00000 138 -6.5457 2.00000 139 -6.5408 2.00000 140 -6.4216 2.00000 141 -6.4001 2.00000 142 -6.3939 2.00000 143 -6.2727 2.00000 144 -6.2652 2.00000 145 -6.1096 2.00000 146 -6.1060 2.00000 147 -5.9202 2.00000 148 -5.8802 2.00000 149 -5.5311 2.00000 150 -5.4962 2.00000 151 -5.3579 2.00000 152 -5.3391 2.00000 153 -5.1319 2.00000 154 -5.0803 2.00000 155 -5.0658 2.00000 156 -5.0121 2.00000 157 -5.0077 2.00000 158 -4.8440 2.00000 159 -4.7484 2.00000 160 -4.7322 2.00000 161 -4.7270 2.00000 162 -4.6215 2.00000 163 -4.6118 2.00000 164 -4.5692 2.00000 165 -4.5105 2.00000 166 -4.4817 2.00000 167 -4.3277 2.00000 168 -4.3129 2.00000 169 -3.9720 2.00000 170 -3.8827 2.00000 171 -3.8537 2.00000 172 -3.8200 2.00000 173 -3.7859 2.00000 174 -3.7600 2.00000 175 -3.6817 2.00000 176 -3.6508 2.00000 177 -3.6387 2.00000 178 -3.6053 2.00000 179 -3.5674 2.00000 180 -3.5185 2.00000 181 -3.4283 2.00000 182 -3.4156 2.00000 183 -3.4115 2.00000 184 -3.4010 2.00000 185 -3.3641 2.00000 186 -3.3448 2.00000 187 -3.3225 2.00000 188 -3.2915 2.00000 189 -3.2857 2.00000 190 -3.2626 2.00000 191 -3.2066 2.00000 192 -3.1599 2.00000 193 -3.1437 2.00000 194 -3.1203 2.00000 195 -3.0822 2.00000 196 -3.0116 2.00000 197 -2.9982 2.00000 198 -2.9897 2.00000 199 -2.9681 2.00000 200 -2.9152 2.00000 201 -2.8988 2.00000 202 -2.8298 2.00000 203 -2.7659 2.00000 204 -2.7594 2.00000 205 -2.7486 2.00000 206 -2.7137 2.00000 207 -2.6993 2.00000 208 -2.6863 2.00000 209 -2.5685 2.00000 210 -2.5535 2.00000 211 -2.4659 2.00000 212 -2.4401 2.00000 213 -2.4304 2.00000 214 -2.4216 2.00000 215 -2.3685 2.00000 216 -2.3532 2.00000 217 -2.3498 2.00000 218 -2.2822 2.00000 219 -2.2681 2.00000 220 -2.1950 2.00000 221 -2.1171 2.00000 222 -2.1009 2.00000 223 -2.0991 2.00000 224 -1.9688 2.00000 225 -1.9676 2.00000 226 -1.9540 2.00000 227 -1.9336 2.00000 228 -1.9239 2.00000 229 -1.7151 2.00000 230 -1.7113 2.00000 231 -1.7091 2.00000 232 -1.6893 2.00000 233 -1.6569 2.00000 234 -1.6515 2.00000 235 -1.5999 2.00000 236 -1.5599 2.00000 237 -1.4577 2.00000 238 -1.4544 2.00000 239 -1.4514 2.00000 240 -1.3822 2.00000 241 -1.3496 2.00000 242 -1.3413 2.00000 243 -1.3339 2.00000 244 -1.3291 2.00000 245 -1.2957 2.00000 246 -1.2506 2.00000 247 -1.2491 2.00000 248 -1.2284 2.00000 249 -1.2214 2.00000 250 -1.2049 2.00000 251 -1.1670 2.00000 252 -1.1375 2.00000 253 -1.1273 2.00000 254 -1.1087 2.00000 255 -1.1015 2.00000 256 -1.0897 2.00000 257 -1.0715 2.00000 258 -1.0624 2.00000 259 -1.0405 2.00000 260 -1.0346 2.00000 261 -1.0176 2.00000 262 -1.0159 2.00000 263 -1.0106 2.00000 264 -1.0063 2.00000 265 -0.9935 2.00000 266 -0.9779 2.00000 267 -0.9314 2.00000 268 -0.9256 2.00000 269 -0.9011 2.00000 270 -0.8772 2.00000 271 -0.8381 2.00000 272 -0.8374 2.00000 273 -0.8306 2.00000 274 -0.8007 2.00000 275 -0.7269 2.00000 276 -0.7248 2.00000 277 -0.7230 2.00000 278 -0.7214 2.00000 279 -0.5303 2.00000 280 -0.5193 2.00000 281 4.4202 0.00000 282 5.5509 0.00000 283 5.7313 0.00000 284 6.0325 0.00000 285 6.1512 0.00000 286 6.3192 0.00000 287 6.3797 0.00000 288 6.4409 0.00000 289 6.5875 0.00000 290 6.6778 0.00000 291 6.7939 0.00000 292 6.8759 0.00000 293 6.9506 0.00000 294 6.9695 0.00000 295 7.1131 0.00000 296 7.1371 0.00000 297 7.1635 0.00000 298 7.2160 0.00000 299 7.3678 0.00000 300 7.4368 0.00000 301 7.4435 0.00000 302 7.4576 0.00000 303 7.5371 0.00000 304 7.5397 0.00000 305 7.5565 0.00000 306 7.5913 0.00000 307 7.5913 0.00000 308 7.6880 0.00000 309 7.7273 0.00000 310 7.7483 0.00000 311 7.7880 0.00000 312 7.7918 0.00000 313 7.8096 0.00000 314 7.8978 0.00000 315 7.9010 0.00000 316 7.9077 0.00000 317 7.9582 0.00000 318 7.9611 0.00000 319 7.9895 0.00000 320 8.0292 0.00000 321 8.0351 0.00000 322 8.0763 0.00000 323 8.1105 0.00000 324 8.1807 0.00000 325 8.2228 0.00000 326 8.2276 0.00000 327 8.2326 0.00000 328 8.2526 0.00000 329 8.3297 0.00000 330 8.3661 0.00000 331 8.4115 0.00000 332 8.4575 0.00000 333 8.4591 0.00000 334 8.4721 0.00000 335 8.4883 0.00000 336 8.5427 0.00000 337 8.5526 0.00000 338 8.5709 0.00000 339 8.6701 0.00000 340 8.6922 0.00000 341 8.6922 0.00000 342 8.7191 0.00000 343 8.7311 0.00000 344 8.7540 0.00000 345 8.7750 0.00000 346 8.8206 0.00000 347 8.8577 0.00000 348 8.8954 0.00000 349 8.9181 0.00000 350 8.9970 0.00000 351 9.0004 0.00000 352 9.0041 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2528 2.00000 2 -28.2528 2.00000 3 -27.8901 2.00000 4 -27.8901 2.00000 5 -27.8158 2.00000 6 -27.8158 2.00000 7 -27.8097 2.00000 8 -27.8097 2.00000 9 -23.5807 2.00000 10 -23.5736 2.00000 11 -23.5166 2.00000 12 -23.5122 2.00000 13 -23.2753 2.00000 14 -23.2690 2.00000 15 -23.2148 2.00000 16 -23.2113 2.00000 17 -20.1278 2.00000 18 -20.1030 2.00000 19 -20.0669 2.00000 20 -20.0446 2.00000 21 -19.9636 2.00000 22 -19.9445 2.00000 23 -19.9250 2.00000 24 -19.9233 2.00000 25 -19.8847 2.00000 26 -19.8646 2.00000 27 -19.8291 2.00000 28 -19.8283 2.00000 29 -19.7381 2.00000 30 -19.7376 2.00000 31 -19.7141 2.00000 32 -19.6979 2.00000 33 -19.6924 2.00000 34 -19.6819 2.00000 35 -19.6775 2.00000 36 -19.6583 2.00000 37 -19.4387 2.00000 38 -19.4104 2.00000 39 -19.3972 2.00000 40 -19.3909 2.00000 41 -19.3475 2.00000 42 -19.3381 2.00000 43 -19.3241 2.00000 44 -19.3223 2.00000 45 -19.3058 2.00000 46 -19.2991 2.00000 47 -19.2583 2.00000 48 -19.2378 2.00000 49 -19.2116 2.00000 50 -19.1842 2.00000 51 -19.1178 2.00000 52 -19.1012 2.00000 53 -19.0964 2.00000 54 -19.0836 2.00000 55 -19.0388 2.00000 56 -19.0366 2.00000 57 -19.0357 2.00000 58 -19.0181 2.00000 59 -18.9816 2.00000 60 -18.9593 2.00000 61 -18.9243 2.00000 62 -18.8993 2.00000 63 -13.5450 2.00000 64 -13.5450 2.00000 65 -13.0082 2.00000 66 -13.0077 2.00000 67 -12.9302 2.00000 68 -12.9299 2.00000 69 -12.8759 2.00000 70 -12.8755 2.00000 71 -11.7529 2.00000 72 -11.7524 2.00000 73 -11.7513 2.00000 74 -11.7509 2.00000 75 -11.7275 2.00000 76 -11.7274 2.00000 77 -11.4235 2.00000 78 -11.4233 2.00000 79 -11.3992 2.00000 80 -11.3990 2.00000 81 -11.3877 2.00000 82 -11.3873 2.00000 83 -11.3808 2.00000 84 -11.3801 2.00000 85 -11.3551 2.00000 86 -11.3551 2.00000 87 -11.3271 2.00000 88 -11.3271 2.00000 89 -11.3015 2.00000 90 -11.3011 2.00000 91 -11.2992 2.00000 92 -11.2990 2.00000 93 -11.2867 2.00000 94 -11.2867 2.00000 95 -9.6143 2.00000 96 -9.4861 2.00000 97 -9.4042 2.00000 98 -9.2875 2.00000 99 -9.1986 2.00000 100 -9.0749 2.00000 101 -8.9858 2.00000 102 -8.8703 2.00000 103 -8.1656 2.00000 104 -8.0482 2.00000 105 -7.9955 2.00000 106 -7.8943 2.00000 107 -7.8730 2.00000 108 -7.8592 2.00000 109 -7.8128 2.00000 110 -7.8115 2.00000 111 -7.7412 2.00000 112 -7.7397 2.00000 113 -7.6520 2.00000 114 -7.6475 2.00000 115 -7.6163 2.00000 116 -7.6078 2.00000 117 -7.5677 2.00000 118 -7.5644 2.00000 119 -7.4935 2.00000 120 -7.4851 2.00000 121 -7.4163 2.00000 122 -7.3592 2.00000 123 -7.3078 2.00000 124 -7.2499 2.00000 125 -7.1740 2.00000 126 -7.1507 2.00000 127 -7.1285 2.00000 128 -7.1184 2.00000 129 -6.8880 2.00000 130 -6.8718 2.00000 131 -6.8335 2.00000 132 -6.8025 2.00000 133 -6.7622 2.00000 134 -6.7115 2.00000 135 -6.7028 2.00000 136 -6.6641 2.00000 137 -6.5916 2.00000 138 -6.5512 2.00000 139 -6.5238 2.00000 140 -6.4185 2.00000 141 -6.4073 2.00000 142 -6.3919 2.00000 143 -6.2688 2.00000 144 -6.2668 2.00000 145 -6.1161 2.00000 146 -6.0976 2.00000 147 -5.9123 2.00000 148 -5.8886 2.00000 149 -5.5201 2.00000 150 -5.5035 2.00000 151 -5.3775 2.00000 152 -5.3358 2.00000 153 -5.1093 2.00000 154 -5.0936 2.00000 155 -5.0706 2.00000 156 -5.0191 2.00000 157 -4.9340 2.00000 158 -4.9022 2.00000 159 -4.7535 2.00000 160 -4.7468 2.00000 161 -4.6628 2.00000 162 -4.6418 2.00000 163 -4.6024 2.00000 164 -4.5851 2.00000 165 -4.5098 2.00000 166 -4.5006 2.00000 167 -4.3352 2.00000 168 -4.3093 2.00000 169 -3.9819 2.00000 170 -3.8965 2.00000 171 -3.8337 2.00000 172 -3.8174 2.00000 173 -3.7825 2.00000 174 -3.7549 2.00000 175 -3.6987 2.00000 176 -3.6873 2.00000 177 -3.6046 2.00000 178 -3.5990 2.00000 179 -3.5727 2.00000 180 -3.5390 2.00000 181 -3.4215 2.00000 182 -3.4200 2.00000 183 -3.3971 2.00000 184 -3.3872 2.00000 185 -3.3456 2.00000 186 -3.3434 2.00000 187 -3.3246 2.00000 188 -3.3161 2.00000 189 -3.2767 2.00000 190 -3.2597 2.00000 191 -3.2155 2.00000 192 -3.1425 2.00000 193 -3.1357 2.00000 194 -3.1091 2.00000 195 -3.0816 2.00000 196 -3.0457 2.00000 197 -3.0408 2.00000 198 -2.9928 2.00000 199 -2.9480 2.00000 200 -2.8916 2.00000 201 -2.8664 2.00000 202 -2.8542 2.00000 203 -2.7553 2.00000 204 -2.7547 2.00000 205 -2.7328 2.00000 206 -2.7184 2.00000 207 -2.7058 2.00000 208 -2.6902 2.00000 209 -2.5783 2.00000 210 -2.5462 2.00000 211 -2.4568 2.00000 212 -2.4539 2.00000 213 -2.4078 2.00000 214 -2.4076 2.00000 215 -2.3649 2.00000 216 -2.3631 2.00000 217 -2.3568 2.00000 218 -2.3204 2.00000 219 -2.2717 2.00000 220 -2.1738 2.00000 221 -2.1175 2.00000 222 -2.1048 2.00000 223 -2.0898 2.00000 224 -1.9776 2.00000 225 -1.9723 2.00000 226 -1.9459 2.00000 227 -1.9436 2.00000 228 -1.9278 2.00000 229 -1.7114 2.00000 230 -1.7088 2.00000 231 -1.6972 2.00000 232 -1.6811 2.00000 233 -1.6733 2.00000 234 -1.6296 2.00000 235 -1.5842 2.00000 236 -1.5804 2.00000 237 -1.4728 2.00000 238 -1.4710 2.00000 239 -1.4345 2.00000 240 -1.3723 2.00000 241 -1.3717 2.00000 242 -1.3464 2.00000 243 -1.3189 2.00000 244 -1.3149 2.00000 245 -1.2885 2.00000 246 -1.2643 2.00000 247 -1.2540 2.00000 248 -1.2451 2.00000 249 -1.2169 2.00000 250 -1.1849 2.00000 251 -1.1744 2.00000 252 -1.1398 2.00000 253 -1.1356 2.00000 254 -1.1316 2.00000 255 -1.1003 2.00000 256 -1.0946 2.00000 257 -1.0860 2.00000 258 -1.0459 2.00000 259 -1.0374 2.00000 260 -1.0262 2.00000 261 -1.0168 2.00000 262 -1.0053 2.00000 263 -0.9977 2.00000 264 -0.9960 2.00000 265 -0.9710 2.00000 266 -0.9573 2.00000 267 -0.9487 2.00000 268 -0.9320 2.00000 269 -0.9134 2.00000 270 -0.8879 2.00000 271 -0.8688 2.00000 272 -0.8372 2.00000 273 -0.8345 2.00000 274 -0.7965 2.00000 275 -0.7427 2.00000 276 -0.7342 2.00000 277 -0.7218 2.00000 278 -0.6738 2.00000 279 -0.5393 2.00000 280 -0.5278 2.00000 281 4.7684 0.00000 282 4.9314 0.00000 283 5.8459 0.00000 284 5.9136 0.00000 285 6.1794 0.00000 286 6.3677 0.00000 287 6.3933 0.00000 288 6.5038 0.00000 289 6.6445 0.00000 290 6.7648 0.00000 291 6.8781 0.00000 292 6.9741 0.00000 293 7.0121 0.00000 294 7.0379 0.00000 295 7.0562 0.00000 296 7.1858 0.00000 297 7.1918 0.00000 298 7.2980 0.00000 299 7.3092 0.00000 300 7.3223 0.00000 301 7.3902 0.00000 302 7.4040 0.00000 303 7.5016 0.00000 304 7.5570 0.00000 305 7.5719 0.00000 306 7.6064 0.00000 307 7.6487 0.00000 308 7.6540 0.00000 309 7.6723 0.00000 310 7.7289 0.00000 311 7.7517 0.00000 312 7.7729 0.00000 313 7.7946 0.00000 314 7.8144 0.00000 315 7.8493 0.00000 316 7.9010 0.00000 317 7.9195 0.00000 318 7.9714 0.00000 319 7.9987 0.00000 320 8.0269 0.00000 321 8.0542 0.00000 322 8.1089 0.00000 323 8.1127 0.00000 324 8.1640 0.00000 325 8.2275 0.00000 326 8.2276 0.00000 327 8.2521 0.00000 328 8.2728 0.00000 329 8.3293 0.00000 330 8.3372 0.00000 331 8.3479 0.00000 332 8.3999 0.00000 333 8.4379 0.00000 334 8.4799 0.00000 335 8.5194 0.00000 336 8.5658 0.00000 337 8.5668 0.00000 338 8.6093 0.00000 339 8.6359 0.00000 340 8.6968 0.00000 341 8.7137 0.00000 342 8.7156 0.00000 343 8.7286 0.00000 344 8.7632 0.00000 345 8.7852 0.00000 346 8.8154 0.00000 347 8.8882 0.00000 348 8.9138 0.00000 349 8.9261 0.00000 350 8.9566 0.00000 351 8.9797 0.00000 352 9.0254 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2528 2.00000 2 -28.2528 2.00000 3 -27.8902 2.00000 4 -27.8901 2.00000 5 -27.8158 2.00000 6 -27.8157 2.00000 7 -27.8097 2.00000 8 -27.8096 2.00000 9 -23.5800 2.00000 10 -23.5743 2.00000 11 -23.5174 2.00000 12 -23.5114 2.00000 13 -23.2757 2.00000 14 -23.2685 2.00000 15 -23.2144 2.00000 16 -23.2117 2.00000 17 -20.1281 2.00000 18 -20.1032 2.00000 19 -20.0664 2.00000 20 -20.0440 2.00000 21 -19.9622 2.00000 22 -19.9453 2.00000 23 -19.9255 2.00000 24 -19.9240 2.00000 25 -19.8854 2.00000 26 -19.8638 2.00000 27 -19.8312 2.00000 28 -19.8270 2.00000 29 -19.7390 2.00000 30 -19.7362 2.00000 31 -19.7166 2.00000 32 -19.6968 2.00000 33 -19.6869 2.00000 34 -19.6845 2.00000 35 -19.6801 2.00000 36 -19.6573 2.00000 37 -19.4367 2.00000 38 -19.4106 2.00000 39 -19.3989 2.00000 40 -19.3914 2.00000 41 -19.3520 2.00000 42 -19.3344 2.00000 43 -19.3258 2.00000 44 -19.3199 2.00000 45 -19.3062 2.00000 46 -19.2974 2.00000 47 -19.2646 2.00000 48 -19.2306 2.00000 49 -19.2073 2.00000 50 -19.1902 2.00000 51 -19.1186 2.00000 52 -19.1011 2.00000 53 -19.0962 2.00000 54 -19.0834 2.00000 55 -19.0385 2.00000 56 -19.0368 2.00000 57 -19.0363 2.00000 58 -19.0172 2.00000 59 -18.9816 2.00000 60 -18.9592 2.00000 61 -18.9243 2.00000 62 -18.8995 2.00000 63 -13.5456 2.00000 64 -13.5443 2.00000 65 -13.0101 2.00000 66 -13.0059 2.00000 67 -12.9306 2.00000 68 -12.9291 2.00000 69 -12.8775 2.00000 70 -12.8740 2.00000 71 -11.7528 2.00000 72 -11.7523 2.00000 73 -11.7516 2.00000 74 -11.7509 2.00000 75 -11.7276 2.00000 76 -11.7273 2.00000 77 -11.4255 2.00000 78 -11.4202 2.00000 79 -11.4006 2.00000 80 -11.3964 2.00000 81 -11.3909 2.00000 82 -11.3897 2.00000 83 -11.3795 2.00000 84 -11.3779 2.00000 85 -11.3557 2.00000 86 -11.3556 2.00000 87 -11.3295 2.00000 88 -11.3248 2.00000 89 -11.3031 2.00000 90 -11.3005 2.00000 91 -11.2994 2.00000 92 -11.2970 2.00000 93 -11.2882 2.00000 94 -11.2856 2.00000 95 -9.6246 2.00000 96 -9.4531 2.00000 97 -9.4101 2.00000 98 -9.2687 2.00000 99 -9.2334 2.00000 100 -9.0589 2.00000 101 -9.0456 2.00000 102 -8.8218 2.00000 103 -8.1672 2.00000 104 -8.0539 2.00000 105 -7.9796 2.00000 106 -7.9084 2.00000 107 -7.8885 2.00000 108 -7.8572 2.00000 109 -7.8168 2.00000 110 -7.8005 2.00000 111 -7.7873 2.00000 112 -7.6559 2.00000 113 -7.6554 2.00000 114 -7.6548 2.00000 115 -7.6286 2.00000 116 -7.6181 2.00000 117 -7.5586 2.00000 118 -7.5491 2.00000 119 -7.4989 2.00000 120 -7.4682 2.00000 121 -7.4123 2.00000 122 -7.3857 2.00000 123 -7.3519 2.00000 124 -7.2550 2.00000 125 -7.1467 2.00000 126 -7.1430 2.00000 127 -7.1303 2.00000 128 -7.0575 2.00000 129 -6.9804 2.00000 130 -6.9080 2.00000 131 -6.7721 2.00000 132 -6.7719 2.00000 133 -6.7703 2.00000 134 -6.7162 2.00000 135 -6.6844 2.00000 136 -6.6791 2.00000 137 -6.6008 2.00000 138 -6.5569 2.00000 139 -6.5290 2.00000 140 -6.4120 2.00000 141 -6.4075 2.00000 142 -6.3849 2.00000 143 -6.2771 2.00000 144 -6.2614 2.00000 145 -6.1254 2.00000 146 -6.0864 2.00000 147 -5.9046 2.00000 148 -5.8970 2.00000 149 -5.5530 2.00000 150 -5.4520 2.00000 151 -5.3983 2.00000 152 -5.3326 2.00000 153 -5.1291 2.00000 154 -5.1015 2.00000 155 -5.0294 2.00000 156 -5.0244 2.00000 157 -4.9603 2.00000 158 -4.8553 2.00000 159 -4.7954 2.00000 160 -4.7394 2.00000 161 -4.6703 2.00000 162 -4.6346 2.00000 163 -4.6206 2.00000 164 -4.5452 2.00000 165 -4.5219 2.00000 166 -4.5087 2.00000 167 -4.3393 2.00000 168 -4.3070 2.00000 169 -3.9970 2.00000 170 -3.8756 2.00000 171 -3.8543 2.00000 172 -3.8151 2.00000 173 -3.7791 2.00000 174 -3.7712 2.00000 175 -3.6787 2.00000 176 -3.6537 2.00000 177 -3.6355 2.00000 178 -3.5875 2.00000 179 -3.5619 2.00000 180 -3.5537 2.00000 181 -3.4518 2.00000 182 -3.4204 2.00000 183 -3.3965 2.00000 184 -3.3864 2.00000 185 -3.3571 2.00000 186 -3.3331 2.00000 187 -3.3191 2.00000 188 -3.3050 2.00000 189 -3.2688 2.00000 190 -3.2537 2.00000 191 -3.2163 2.00000 192 -3.1743 2.00000 193 -3.1467 2.00000 194 -3.0983 2.00000 195 -3.0703 2.00000 196 -3.0361 2.00000 197 -3.0194 2.00000 198 -2.9712 2.00000 199 -2.9632 2.00000 200 -2.8864 2.00000 201 -2.8800 2.00000 202 -2.8256 2.00000 203 -2.7646 2.00000 204 -2.7554 2.00000 205 -2.7536 2.00000 206 -2.7184 2.00000 207 -2.7097 2.00000 208 -2.6766 2.00000 209 -2.5907 2.00000 210 -2.5391 2.00000 211 -2.4806 2.00000 212 -2.4469 2.00000 213 -2.3971 2.00000 214 -2.3970 2.00000 215 -2.3785 2.00000 216 -2.3662 2.00000 217 -2.3590 2.00000 218 -2.2677 2.00000 219 -2.2605 2.00000 220 -2.2107 2.00000 221 -2.1150 2.00000 222 -2.1024 2.00000 223 -2.0934 2.00000 224 -1.9840 2.00000 225 -1.9811 2.00000 226 -1.9661 2.00000 227 -1.9376 2.00000 228 -1.9230 2.00000 229 -1.7093 2.00000 230 -1.7012 2.00000 231 -1.7006 2.00000 232 -1.6835 2.00000 233 -1.6754 2.00000 234 -1.6290 2.00000 235 -1.5799 2.00000 236 -1.5779 2.00000 237 -1.4675 2.00000 238 -1.4644 2.00000 239 -1.4502 2.00000 240 -1.3987 2.00000 241 -1.3760 2.00000 242 -1.3306 2.00000 243 -1.3243 2.00000 244 -1.3236 2.00000 245 -1.2914 2.00000 246 -1.2742 2.00000 247 -1.2307 2.00000 248 -1.2242 2.00000 249 -1.2228 2.00000 250 -1.1888 2.00000 251 -1.1715 2.00000 252 -1.1466 2.00000 253 -1.1444 2.00000 254 -1.1218 2.00000 255 -1.0959 2.00000 256 -1.0737 2.00000 257 -1.0730 2.00000 258 -1.0669 2.00000 259 -1.0419 2.00000 260 -1.0414 2.00000 261 -1.0321 2.00000 262 -1.0275 2.00000 263 -0.9825 2.00000 264 -0.9766 2.00000 265 -0.9729 2.00000 266 -0.9530 2.00000 267 -0.9521 2.00000 268 -0.9156 2.00000 269 -0.8984 2.00000 270 -0.8844 2.00000 271 -0.8764 2.00000 272 -0.8572 2.00000 273 -0.8359 2.00000 274 -0.7971 2.00000 275 -0.7419 2.00000 276 -0.7367 2.00000 277 -0.7204 2.00000 278 -0.6829 2.00000 279 -0.5363 2.00000 280 -0.5202 2.00000 281 4.9563 0.00000 282 5.1271 0.00000 283 5.2071 0.00000 284 5.7236 0.00000 285 6.3060 0.00000 286 6.3794 0.00000 287 6.5929 0.00000 288 6.6643 0.00000 289 6.7406 0.00000 290 6.8456 0.00000 291 6.8598 0.00000 292 6.8886 0.00000 293 7.0086 0.00000 294 7.1188 0.00000 295 7.1299 0.00000 296 7.1379 0.00000 297 7.1695 0.00000 298 7.2482 0.00000 299 7.2605 0.00000 300 7.3085 0.00000 301 7.3621 0.00000 302 7.4957 0.00000 303 7.5234 0.00000 304 7.5412 0.00000 305 7.6009 0.00000 306 7.6256 0.00000 307 7.6353 0.00000 308 7.6710 0.00000 309 7.6852 0.00000 310 7.6920 0.00000 311 7.7687 0.00000 312 7.7769 0.00000 313 7.7829 0.00000 314 7.8326 0.00000 315 7.8330 0.00000 316 7.8753 0.00000 317 7.9120 0.00000 318 7.9124 0.00000 319 7.9173 0.00000 320 8.0206 0.00000 321 8.0245 0.00000 322 8.0588 0.00000 323 8.1640 0.00000 324 8.2077 0.00000 325 8.2078 0.00000 326 8.2308 0.00000 327 8.2474 0.00000 328 8.2609 0.00000 329 8.3644 0.00000 330 8.3813 0.00000 331 8.4011 0.00000 332 8.4480 0.00000 333 8.4744 0.00000 334 8.5027 0.00000 335 8.5047 0.00000 336 8.5121 0.00000 337 8.5532 0.00000 338 8.5588 0.00000 339 8.6128 0.00000 340 8.6204 0.00000 341 8.6662 0.00000 342 8.6683 0.00000 343 8.7029 0.00000 344 8.8009 0.00000 345 8.8046 0.00000 346 8.8092 0.00000 347 8.8332 0.00000 348 8.8365 0.00000 349 8.8771 0.00000 350 8.9611 0.00000 351 8.9777 0.00000 352 8.9890 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2528 2.00000 2 -28.2528 2.00000 3 -27.8902 2.00000 4 -27.8901 2.00000 5 -27.8158 2.00000 6 -27.8157 2.00000 7 -27.8097 2.00000 8 -27.8096 2.00000 9 -23.5812 2.00000 10 -23.5726 2.00000 11 -23.5157 2.00000 12 -23.5129 2.00000 13 -23.2752 2.00000 14 -23.2697 2.00000 15 -23.2154 2.00000 16 -23.2110 2.00000 17 -20.1330 2.00000 18 -20.0998 2.00000 19 -20.0801 2.00000 20 -20.0304 2.00000 21 -19.9617 2.00000 22 -19.9502 2.00000 23 -19.9216 2.00000 24 -19.9202 2.00000 25 -19.8777 2.00000 26 -19.8709 2.00000 27 -19.8291 2.00000 28 -19.8259 2.00000 29 -19.7392 2.00000 30 -19.7360 2.00000 31 -19.7159 2.00000 32 -19.7050 2.00000 33 -19.6957 2.00000 34 -19.6841 2.00000 35 -19.6783 2.00000 36 -19.6475 2.00000 37 -19.4350 2.00000 38 -19.4122 2.00000 39 -19.3945 2.00000 40 -19.3899 2.00000 41 -19.3435 2.00000 42 -19.3421 2.00000 43 -19.3252 2.00000 44 -19.3221 2.00000 45 -19.3046 2.00000 46 -19.2960 2.00000 47 -19.2522 2.00000 48 -19.2393 2.00000 49 -19.2217 2.00000 50 -19.1821 2.00000 51 -19.1172 2.00000 52 -19.1038 2.00000 53 -19.0980 2.00000 54 -19.0836 2.00000 55 -19.0400 2.00000 56 -19.0396 2.00000 57 -19.0353 2.00000 58 -19.0186 2.00000 59 -18.9810 2.00000 60 -18.9589 2.00000 61 -18.9244 2.00000 62 -18.8993 2.00000 63 -13.5476 2.00000 64 -13.5471 2.00000 65 -13.0120 2.00000 66 -13.0071 2.00000 67 -12.9231 2.00000 68 -12.9223 2.00000 69 -12.8778 2.00000 70 -12.8733 2.00000 71 -11.7536 2.00000 72 -11.7522 2.00000 73 -11.7520 2.00000 74 -11.7515 2.00000 75 -11.7297 2.00000 76 -11.7291 2.00000 77 -11.4261 2.00000 78 -11.4203 2.00000 79 -11.4005 2.00000 80 -11.3974 2.00000 81 -11.3908 2.00000 82 -11.3901 2.00000 83 -11.3806 2.00000 84 -11.3778 2.00000 85 -11.3559 2.00000 86 -11.3548 2.00000 87 -11.3296 2.00000 88 -11.3250 2.00000 89 -11.3020 2.00000 90 -11.3009 2.00000 91 -11.3001 2.00000 92 -11.2975 2.00000 93 -11.2885 2.00000 94 -11.2855 2.00000 95 -9.5836 2.00000 96 -9.4006 2.00000 97 -9.3748 2.00000 98 -9.2927 2.00000 99 -9.2076 2.00000 100 -9.0954 2.00000 101 -9.0782 2.00000 102 -8.9210 2.00000 103 -8.1291 2.00000 104 -8.1090 2.00000 105 -8.0370 2.00000 106 -7.8917 2.00000 107 -7.8807 2.00000 108 -7.8661 2.00000 109 -7.8192 2.00000 110 -7.7899 2.00000 111 -7.7647 2.00000 112 -7.6964 2.00000 113 -7.6839 2.00000 114 -7.6468 2.00000 115 -7.6241 2.00000 116 -7.5861 2.00000 117 -7.5850 2.00000 118 -7.5300 2.00000 119 -7.4806 2.00000 120 -7.4769 2.00000 121 -7.4487 2.00000 122 -7.3410 2.00000 123 -7.3279 2.00000 124 -7.2475 2.00000 125 -7.2258 2.00000 126 -7.1353 2.00000 127 -7.0547 2.00000 128 -7.0349 2.00000 129 -6.8924 2.00000 130 -6.8907 2.00000 131 -6.8383 2.00000 132 -6.8048 2.00000 133 -6.7339 2.00000 134 -6.7287 2.00000 135 -6.7032 2.00000 136 -6.6717 2.00000 137 -6.5600 2.00000 138 -6.5229 2.00000 139 -6.4901 2.00000 140 -6.4597 2.00000 141 -6.4439 2.00000 142 -6.3308 2.00000 143 -6.3265 2.00000 144 -6.2992 2.00000 145 -6.1118 2.00000 146 -6.1004 2.00000 147 -5.9159 2.00000 148 -5.8775 2.00000 149 -5.5373 2.00000 150 -5.4718 2.00000 151 -5.3399 2.00000 152 -5.3199 2.00000 153 -5.1606 2.00000 154 -5.0877 2.00000 155 -5.0463 2.00000 156 -5.0202 2.00000 157 -4.9919 2.00000 158 -4.8395 2.00000 159 -4.7574 2.00000 160 -4.7230 2.00000 161 -4.7094 2.00000 162 -4.6729 2.00000 163 -4.6354 2.00000 164 -4.5391 2.00000 165 -4.4860 2.00000 166 -4.4508 2.00000 167 -4.4182 2.00000 168 -4.3897 2.00000 169 -3.9566 2.00000 170 -3.9397 2.00000 171 -3.8892 2.00000 172 -3.7888 2.00000 173 -3.7571 2.00000 174 -3.7355 2.00000 175 -3.6519 2.00000 176 -3.6365 2.00000 177 -3.5597 2.00000 178 -3.4957 2.00000 179 -3.4899 2.00000 180 -3.4766 2.00000 181 -3.4672 2.00000 182 -3.4021 2.00000 183 -3.3705 2.00000 184 -3.3694 2.00000 185 -3.3460 2.00000 186 -3.3406 2.00000 187 -3.3029 2.00000 188 -3.2895 2.00000 189 -3.2876 2.00000 190 -3.2465 2.00000 191 -3.2296 2.00000 192 -3.2091 2.00000 193 -3.1833 2.00000 194 -3.1243 2.00000 195 -3.1048 2.00000 196 -3.0713 2.00000 197 -3.0425 2.00000 198 -3.0326 2.00000 199 -2.9706 2.00000 200 -2.9417 2.00000 201 -2.9019 2.00000 202 -2.8246 2.00000 203 -2.8123 2.00000 204 -2.8000 2.00000 205 -2.7834 2.00000 206 -2.7774 2.00000 207 -2.7083 2.00000 208 -2.6950 2.00000 209 -2.5659 2.00000 210 -2.5497 2.00000 211 -2.4728 2.00000 212 -2.4331 2.00000 213 -2.4154 2.00000 214 -2.4029 2.00000 215 -2.3667 2.00000 216 -2.3647 2.00000 217 -2.3227 2.00000 218 -2.2060 2.00000 219 -2.2035 2.00000 220 -2.1764 2.00000 221 -2.1161 2.00000 222 -2.1140 2.00000 223 -2.0541 2.00000 224 -1.9772 2.00000 225 -1.9595 2.00000 226 -1.9574 2.00000 227 -1.9557 2.00000 228 -1.9421 2.00000 229 -1.6968 2.00000 230 -1.6849 2.00000 231 -1.6825 2.00000 232 -1.6786 2.00000 233 -1.6649 2.00000 234 -1.6555 2.00000 235 -1.6025 2.00000 236 -1.5907 2.00000 237 -1.4918 2.00000 238 -1.4585 2.00000 239 -1.4458 2.00000 240 -1.3786 2.00000 241 -1.3588 2.00000 242 -1.3343 2.00000 243 -1.3298 2.00000 244 -1.3149 2.00000 245 -1.2929 2.00000 246 -1.2706 2.00000 247 -1.2371 2.00000 248 -1.2304 2.00000 249 -1.2131 2.00000 250 -1.1759 2.00000 251 -1.1714 2.00000 252 -1.1374 2.00000 253 -1.1309 2.00000 254 -1.1172 2.00000 255 -1.1058 2.00000 256 -1.0915 2.00000 257 -1.0771 2.00000 258 -1.0711 2.00000 259 -1.0691 2.00000 260 -1.0326 2.00000 261 -1.0278 2.00000 262 -1.0268 2.00000 263 -0.9951 2.00000 264 -0.9930 2.00000 265 -0.9918 2.00000 266 -0.9836 2.00000 267 -0.9390 2.00000 268 -0.9312 2.00000 269 -0.9296 2.00000 270 -0.8861 2.00000 271 -0.8735 2.00000 272 -0.8378 2.00000 273 -0.8310 2.00000 274 -0.8301 2.00000 275 -0.7532 2.00000 276 -0.7314 2.00000 277 -0.7224 2.00000 278 -0.7176 2.00000 279 -0.5339 2.00000 280 -0.5122 2.00000 281 4.9798 0.00000 282 5.2062 0.00000 283 5.9507 0.00000 284 5.9792 0.00000 285 6.0703 0.00000 286 6.1844 0.00000 287 6.3109 0.00000 288 6.5300 0.00000 289 6.5315 0.00000 290 6.5978 0.00000 291 6.7950 0.00000 292 6.8178 0.00000 293 6.8516 0.00000 294 6.9252 0.00000 295 7.0605 0.00000 296 7.0968 0.00000 297 7.1368 0.00000 298 7.1898 0.00000 299 7.1915 0.00000 300 7.3428 0.00000 301 7.3723 0.00000 302 7.4246 0.00000 303 7.4756 0.00000 304 7.5360 0.00000 305 7.5836 0.00000 306 7.6001 0.00000 307 7.6419 0.00000 308 7.6484 0.00000 309 7.7381 0.00000 310 7.8082 0.00000 311 7.8111 0.00000 312 7.8346 0.00000 313 7.8369 0.00000 314 7.8511 0.00000 315 7.8755 0.00000 316 7.9177 0.00000 317 7.9879 0.00000 318 8.0359 0.00000 319 8.0466 0.00000 320 8.0769 0.00000 321 8.1266 0.00000 322 8.1547 0.00000 323 8.1736 0.00000 324 8.1809 0.00000 325 8.2766 0.00000 326 8.2838 0.00000 327 8.2842 0.00000 328 8.3438 0.00000 329 8.3527 0.00000 330 8.3602 0.00000 331 8.3648 0.00000 332 8.4861 0.00000 333 8.5202 0.00000 334 8.5228 0.00000 335 8.5506 0.00000 336 8.5858 0.00000 337 8.5884 0.00000 338 8.6424 0.00000 339 8.6480 0.00000 340 8.6695 0.00000 341 8.6809 0.00000 342 8.7218 0.00000 343 8.7274 0.00000 344 8.7501 0.00000 345 8.8390 0.00000 346 8.8565 0.00000 347 8.8592 0.00000 348 8.8856 0.00000 349 8.9136 0.00000 350 8.9198 0.00000 351 8.9901 0.00000 352 8.9971 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2528 2.00000 2 -28.2528 2.00000 3 -27.8901 2.00000 4 -27.8901 2.00000 5 -27.8157 2.00000 6 -27.8157 2.00000 7 -27.8097 2.00000 8 -27.8097 2.00000 9 -23.5805 2.00000 10 -23.5734 2.00000 11 -23.5165 2.00000 12 -23.5121 2.00000 13 -23.2756 2.00000 14 -23.2693 2.00000 15 -23.2150 2.00000 16 -23.2114 2.00000 17 -20.1328 2.00000 18 -20.0997 2.00000 19 -20.0804 2.00000 20 -20.0306 2.00000 21 -19.9599 2.00000 22 -19.9491 2.00000 23 -19.9230 2.00000 24 -19.9224 2.00000 25 -19.8753 2.00000 26 -19.8710 2.00000 27 -19.8285 2.00000 28 -19.8282 2.00000 29 -19.7378 2.00000 30 -19.7376 2.00000 31 -19.7185 2.00000 32 -19.7026 2.00000 33 -19.6938 2.00000 34 -19.6830 2.00000 35 -19.6812 2.00000 36 -19.6469 2.00000 37 -19.4329 2.00000 38 -19.4122 2.00000 39 -19.3967 2.00000 40 -19.3904 2.00000 41 -19.3476 2.00000 42 -19.3381 2.00000 43 -19.3243 2.00000 44 -19.3233 2.00000 45 -19.3044 2.00000 46 -19.2952 2.00000 47 -19.2583 2.00000 48 -19.2348 2.00000 49 -19.2148 2.00000 50 -19.1873 2.00000 51 -19.1178 2.00000 52 -19.1034 2.00000 53 -19.0985 2.00000 54 -19.0829 2.00000 55 -19.0409 2.00000 56 -19.0388 2.00000 57 -19.0357 2.00000 58 -19.0179 2.00000 59 -18.9810 2.00000 60 -18.9588 2.00000 61 -18.9243 2.00000 62 -18.8996 2.00000 63 -13.5475 2.00000 64 -13.5472 2.00000 65 -13.0098 2.00000 66 -13.0094 2.00000 67 -12.9229 2.00000 68 -12.9225 2.00000 69 -12.8755 2.00000 70 -12.8753 2.00000 71 -11.7532 2.00000 72 -11.7527 2.00000 73 -11.7519 2.00000 74 -11.7516 2.00000 75 -11.7295 2.00000 76 -11.7293 2.00000 77 -11.4238 2.00000 78 -11.4238 2.00000 79 -11.3993 2.00000 80 -11.3991 2.00000 81 -11.3883 2.00000 82 -11.3879 2.00000 83 -11.3817 2.00000 84 -11.3809 2.00000 85 -11.3551 2.00000 86 -11.3551 2.00000 87 -11.3272 2.00000 88 -11.3271 2.00000 89 -11.3011 2.00000 90 -11.3008 2.00000 91 -11.2997 2.00000 92 -11.2995 2.00000 93 -11.2869 2.00000 94 -11.2868 2.00000 95 -9.5833 2.00000 96 -9.4003 2.00000 97 -9.3743 2.00000 98 -9.2856 2.00000 99 -9.2091 2.00000 100 -9.1041 2.00000 101 -9.0808 2.00000 102 -8.9160 2.00000 103 -8.1291 2.00000 104 -8.1072 2.00000 105 -8.0390 2.00000 106 -7.8983 2.00000 107 -7.8892 2.00000 108 -7.8440 2.00000 109 -7.8186 2.00000 110 -7.7870 2.00000 111 -7.7544 2.00000 112 -7.7430 2.00000 113 -7.7028 2.00000 114 -7.6144 2.00000 115 -7.6010 2.00000 116 -7.5783 2.00000 117 -7.5759 2.00000 118 -7.5554 2.00000 119 -7.4833 2.00000 120 -7.4671 2.00000 121 -7.4390 2.00000 122 -7.3431 2.00000 123 -7.3401 2.00000 124 -7.2453 2.00000 125 -7.2391 2.00000 126 -7.1268 2.00000 127 -7.0558 2.00000 128 -7.0314 2.00000 129 -6.9106 2.00000 130 -6.8764 2.00000 131 -6.8382 2.00000 132 -6.8134 2.00000 133 -6.7373 2.00000 134 -6.7090 2.00000 135 -6.7089 2.00000 136 -6.6957 2.00000 137 -6.5463 2.00000 138 -6.4952 2.00000 139 -6.4861 2.00000 140 -6.4816 2.00000 141 -6.4407 2.00000 142 -6.3266 2.00000 143 -6.3198 2.00000 144 -6.3169 2.00000 145 -6.1119 2.00000 146 -6.0988 2.00000 147 -5.9064 2.00000 148 -5.8881 2.00000 149 -5.5148 2.00000 150 -5.4813 2.00000 151 -5.3447 2.00000 152 -5.3376 2.00000 153 -5.1245 2.00000 154 -5.1211 2.00000 155 -5.0608 2.00000 156 -5.0212 2.00000 157 -4.9191 2.00000 158 -4.9029 2.00000 159 -4.7302 2.00000 160 -4.7147 2.00000 161 -4.7094 2.00000 162 -4.6868 2.00000 163 -4.5989 2.00000 164 -4.5899 2.00000 165 -4.4855 2.00000 166 -4.4560 2.00000 167 -4.4232 2.00000 168 -4.3851 2.00000 169 -3.9608 2.00000 170 -3.9472 2.00000 171 -3.8791 2.00000 172 -3.7712 2.00000 173 -3.7566 2.00000 174 -3.7448 2.00000 175 -3.6585 2.00000 176 -3.6259 2.00000 177 -3.5452 2.00000 178 -3.5026 2.00000 179 -3.4950 2.00000 180 -3.4883 2.00000 181 -3.4801 2.00000 182 -3.3895 2.00000 183 -3.3793 2.00000 184 -3.3697 2.00000 185 -3.3514 2.00000 186 -3.3211 2.00000 187 -3.3206 2.00000 188 -3.2880 2.00000 189 -3.2651 2.00000 190 -3.2439 2.00000 191 -3.2277 2.00000 192 -3.2028 2.00000 193 -3.1958 2.00000 194 -3.1031 2.00000 195 -3.0946 2.00000 196 -3.0869 2.00000 197 -3.0310 2.00000 198 -3.0225 2.00000 199 -2.9497 2.00000 200 -2.9467 2.00000 201 -2.8963 2.00000 202 -2.8901 2.00000 203 -2.8177 2.00000 204 -2.8032 2.00000 205 -2.7832 2.00000 206 -2.7575 2.00000 207 -2.7131 2.00000 208 -2.7029 2.00000 209 -2.5588 2.00000 210 -2.5299 2.00000 211 -2.4694 2.00000 212 -2.4345 2.00000 213 -2.4131 2.00000 214 -2.4084 2.00000 215 -2.3711 2.00000 216 -2.3514 2.00000 217 -2.3303 2.00000 218 -2.2292 2.00000 219 -2.2152 2.00000 220 -2.1517 2.00000 221 -2.1200 2.00000 222 -2.1078 2.00000 223 -2.0600 2.00000 224 -1.9736 2.00000 225 -1.9736 2.00000 226 -1.9671 2.00000 227 -1.9608 2.00000 228 -1.9351 2.00000 229 -1.7037 2.00000 230 -1.6808 2.00000 231 -1.6715 2.00000 232 -1.6715 2.00000 233 -1.6704 2.00000 234 -1.6492 2.00000 235 -1.6090 2.00000 236 -1.5752 2.00000 237 -1.5011 2.00000 238 -1.4569 2.00000 239 -1.4472 2.00000 240 -1.3793 2.00000 241 -1.3603 2.00000 242 -1.3400 2.00000 243 -1.3251 2.00000 244 -1.3127 2.00000 245 -1.2860 2.00000 246 -1.2725 2.00000 247 -1.2646 2.00000 248 -1.2199 2.00000 249 -1.2020 2.00000 250 -1.1825 2.00000 251 -1.1608 2.00000 252 -1.1559 2.00000 253 -1.1428 2.00000 254 -1.1334 2.00000 255 -1.1222 2.00000 256 -1.0857 2.00000 257 -1.0742 2.00000 258 -1.0477 2.00000 259 -1.0348 2.00000 260 -1.0341 2.00000 261 -1.0084 2.00000 262 -1.0042 2.00000 263 -0.9960 2.00000 264 -0.9928 2.00000 265 -0.9871 2.00000 266 -0.9705 2.00000 267 -0.9687 2.00000 268 -0.9498 2.00000 269 -0.9148 2.00000 270 -0.8943 2.00000 271 -0.8669 2.00000 272 -0.8653 2.00000 273 -0.8318 2.00000 274 -0.8276 2.00000 275 -0.7831 2.00000 276 -0.7409 2.00000 277 -0.7242 2.00000 278 -0.6694 2.00000 279 -0.5359 2.00000 280 -0.5263 2.00000 281 5.1532 0.00000 282 5.4588 0.00000 283 5.5196 0.00000 284 5.6032 0.00000 285 6.1252 0.00000 286 6.1891 0.00000 287 6.3594 0.00000 288 6.4986 0.00000 289 6.5165 0.00000 290 6.6528 0.00000 291 6.8329 0.00000 292 6.8586 0.00000 293 6.9569 0.00000 294 7.0907 0.00000 295 7.1072 0.00000 296 7.1346 0.00000 297 7.1725 0.00000 298 7.2540 0.00000 299 7.2721 0.00000 300 7.2903 0.00000 301 7.3901 0.00000 302 7.4157 0.00000 303 7.4304 0.00000 304 7.5609 0.00000 305 7.5754 0.00000 306 7.5984 0.00000 307 7.6477 0.00000 308 7.6685 0.00000 309 7.6844 0.00000 310 7.7236 0.00000 311 7.7888 0.00000 312 7.8226 0.00000 313 7.8232 0.00000 314 7.8647 0.00000 315 7.9041 0.00000 316 7.9361 0.00000 317 7.9588 0.00000 318 7.9741 0.00000 319 8.0387 0.00000 320 8.0540 0.00000 321 8.0979 0.00000 322 8.1585 0.00000 323 8.1918 0.00000 324 8.2001 0.00000 325 8.2324 0.00000 326 8.2494 0.00000 327 8.2872 0.00000 328 8.2946 0.00000 329 8.3457 0.00000 330 8.3742 0.00000 331 8.4013 0.00000 332 8.4043 0.00000 333 8.4188 0.00000 334 8.4966 0.00000 335 8.5290 0.00000 336 8.5649 0.00000 337 8.5938 0.00000 338 8.6024 0.00000 339 8.6173 0.00000 340 8.6869 0.00000 341 8.7055 0.00000 342 8.7486 0.00000 343 8.7875 0.00000 344 8.8266 0.00000 345 8.8422 0.00000 346 8.8674 0.00000 347 8.9028 0.00000 348 8.9135 0.00000 349 8.9268 0.00000 350 8.9581 0.00000 351 8.9981 0.00000 352 9.0249 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2528 2.00000 2 -28.2528 2.00000 3 -27.8902 2.00000 4 -27.8901 2.00000 5 -27.8158 2.00000 6 -27.8157 2.00000 7 -27.8097 2.00000 8 -27.8096 2.00000 9 -23.5797 2.00000 10 -23.5741 2.00000 11 -23.5173 2.00000 12 -23.5113 2.00000 13 -23.2761 2.00000 14 -23.2689 2.00000 15 -23.2146 2.00000 16 -23.2119 2.00000 17 -20.1330 2.00000 18 -20.0999 2.00000 19 -20.0800 2.00000 20 -20.0298 2.00000 21 -19.9585 2.00000 22 -19.9500 2.00000 23 -19.9272 2.00000 24 -19.9209 2.00000 25 -19.8725 2.00000 26 -19.8712 2.00000 27 -19.8298 2.00000 28 -19.8282 2.00000 29 -19.7393 2.00000 30 -19.7363 2.00000 31 -19.7202 2.00000 32 -19.6995 2.00000 33 -19.6935 2.00000 34 -19.6846 2.00000 35 -19.6819 2.00000 36 -19.6461 2.00000 37 -19.4306 2.00000 38 -19.4124 2.00000 39 -19.3985 2.00000 40 -19.3910 2.00000 41 -19.3520 2.00000 42 -19.3344 2.00000 43 -19.3260 2.00000 44 -19.3211 2.00000 45 -19.3044 2.00000 46 -19.2946 2.00000 47 -19.2640 2.00000 48 -19.2274 2.00000 49 -19.2119 2.00000 50 -19.1911 2.00000 51 -19.1182 2.00000 52 -19.1036 2.00000 53 -19.0989 2.00000 54 -19.0829 2.00000 55 -19.0418 2.00000 56 -19.0378 2.00000 57 -19.0363 2.00000 58 -19.0172 2.00000 59 -18.9810 2.00000 60 -18.9587 2.00000 61 -18.9243 2.00000 62 -18.8998 2.00000 63 -13.5478 2.00000 64 -13.5469 2.00000 65 -13.0117 2.00000 66 -13.0075 2.00000 67 -12.9235 2.00000 68 -12.9217 2.00000 69 -12.8778 2.00000 70 -12.8731 2.00000 71 -11.7542 2.00000 72 -11.7521 2.00000 73 -11.7519 2.00000 74 -11.7514 2.00000 75 -11.7296 2.00000 76 -11.7293 2.00000 77 -11.4260 2.00000 78 -11.4206 2.00000 79 -11.4008 2.00000 80 -11.3970 2.00000 81 -11.3914 2.00000 82 -11.3896 2.00000 83 -11.3801 2.00000 84 -11.3788 2.00000 85 -11.3556 2.00000 86 -11.3555 2.00000 87 -11.3298 2.00000 88 -11.3246 2.00000 89 -11.3022 2.00000 90 -11.3015 2.00000 91 -11.2996 2.00000 92 -11.2973 2.00000 93 -11.2885 2.00000 94 -11.2854 2.00000 95 -9.5827 2.00000 96 -9.4000 2.00000 97 -9.3734 2.00000 98 -9.2779 2.00000 99 -9.2126 2.00000 100 -9.1077 2.00000 101 -9.0877 2.00000 102 -8.9111 2.00000 103 -8.1303 2.00000 104 -8.1061 2.00000 105 -8.0398 2.00000 106 -7.9098 2.00000 107 -7.8753 2.00000 108 -7.8477 2.00000 109 -7.8173 2.00000 110 -7.7915 2.00000 111 -7.7798 2.00000 112 -7.7057 2.00000 113 -7.6867 2.00000 114 -7.6443 2.00000 115 -7.6152 2.00000 116 -7.5757 2.00000 117 -7.5733 2.00000 118 -7.5186 2.00000 119 -7.4849 2.00000 120 -7.4714 2.00000 121 -7.4377 2.00000 122 -7.3626 2.00000 123 -7.3388 2.00000 124 -7.2649 2.00000 125 -7.2228 2.00000 126 -7.1177 2.00000 127 -7.0563 2.00000 128 -7.0187 2.00000 129 -6.9116 2.00000 130 -6.8989 2.00000 131 -6.8303 2.00000 132 -6.7798 2.00000 133 -6.7736 2.00000 134 -6.7633 2.00000 135 -6.6947 2.00000 136 -6.6664 2.00000 137 -6.5255 2.00000 138 -6.4933 2.00000 139 -6.4885 2.00000 140 -6.4841 2.00000 141 -6.4398 2.00000 142 -6.3424 2.00000 143 -6.3256 2.00000 144 -6.2991 2.00000 145 -6.1250 2.00000 146 -6.0823 2.00000 147 -5.9005 2.00000 148 -5.8995 2.00000 149 -5.5333 2.00000 150 -5.4236 2.00000 151 -5.3793 2.00000 152 -5.3346 2.00000 153 -5.1442 2.00000 154 -5.1090 2.00000 155 -5.0632 2.00000 156 -5.0139 2.00000 157 -4.9793 2.00000 158 -4.8352 2.00000 159 -4.7296 2.00000 160 -4.7087 2.00000 161 -4.7076 2.00000 162 -4.6944 2.00000 163 -4.6389 2.00000 164 -4.5713 2.00000 165 -4.4789 2.00000 166 -4.4633 2.00000 167 -4.4202 2.00000 168 -4.3899 2.00000 169 -3.9612 2.00000 170 -3.9399 2.00000 171 -3.8938 2.00000 172 -3.7772 2.00000 173 -3.7647 2.00000 174 -3.7187 2.00000 175 -3.6437 2.00000 176 -3.6135 2.00000 177 -3.5316 2.00000 178 -3.5280 2.00000 179 -3.5098 2.00000 180 -3.4847 2.00000 181 -3.4644 2.00000 182 -3.4239 2.00000 183 -3.3865 2.00000 184 -3.3575 2.00000 185 -3.3200 2.00000 186 -3.3153 2.00000 187 -3.3113 2.00000 188 -3.2775 2.00000 189 -3.2709 2.00000 190 -3.2446 2.00000 191 -3.2417 2.00000 192 -3.1984 2.00000 193 -3.1967 2.00000 194 -3.1259 2.00000 195 -3.1122 2.00000 196 -3.0967 2.00000 197 -3.0271 2.00000 198 -2.9990 2.00000 199 -2.9622 2.00000 200 -2.9328 2.00000 201 -2.8859 2.00000 202 -2.8822 2.00000 203 -2.8318 2.00000 204 -2.8062 2.00000 205 -2.7836 2.00000 206 -2.7382 2.00000 207 -2.7093 2.00000 208 -2.6966 2.00000 209 -2.5946 2.00000 210 -2.5126 2.00000 211 -2.4572 2.00000 212 -2.4527 2.00000 213 -2.4110 2.00000 214 -2.3914 2.00000 215 -2.3801 2.00000 216 -2.3521 2.00000 217 -2.3310 2.00000 218 -2.2256 2.00000 219 -2.1992 2.00000 220 -2.1648 2.00000 221 -2.1290 2.00000 222 -2.1171 2.00000 223 -2.0619 2.00000 224 -1.9995 2.00000 225 -1.9664 2.00000 226 -1.9575 2.00000 227 -1.9542 2.00000 228 -1.9477 2.00000 229 -1.6997 2.00000 230 -1.6875 2.00000 231 -1.6685 2.00000 232 -1.6655 2.00000 233 -1.6602 2.00000 234 -1.6524 2.00000 235 -1.6006 2.00000 236 -1.5735 2.00000 237 -1.4893 2.00000 238 -1.4627 2.00000 239 -1.4438 2.00000 240 -1.4104 2.00000 241 -1.3556 2.00000 242 -1.3463 2.00000 243 -1.3351 2.00000 244 -1.3281 2.00000 245 -1.3094 2.00000 246 -1.2846 2.00000 247 -1.2291 2.00000 248 -1.2279 2.00000 249 -1.1811 2.00000 250 -1.1752 2.00000 251 -1.1742 2.00000 252 -1.1521 2.00000 253 -1.1242 2.00000 254 -1.0921 2.00000 255 -1.0914 2.00000 256 -1.0846 2.00000 257 -1.0757 2.00000 258 -1.0745 2.00000 259 -1.0646 2.00000 260 -1.0465 2.00000 261 -1.0217 2.00000 262 -1.0045 2.00000 263 -1.0000 2.00000 264 -0.9950 2.00000 265 -0.9860 2.00000 266 -0.9652 2.00000 267 -0.9467 2.00000 268 -0.9243 2.00000 269 -0.9157 2.00000 270 -0.8943 2.00000 271 -0.8865 2.00000 272 -0.8645 2.00000 273 -0.8319 2.00000 274 -0.8255 2.00000 275 -0.7953 2.00000 276 -0.7500 2.00000 277 -0.7183 2.00000 278 -0.6775 2.00000 279 -0.5265 2.00000 280 -0.5245 2.00000 281 5.2418 0.00000 282 5.4729 0.00000 283 5.6797 0.00000 284 5.7134 0.00000 285 5.7932 0.00000 286 5.9372 0.00000 287 6.1004 0.00000 288 6.4376 0.00000 289 6.7399 0.00000 290 6.7656 0.00000 291 6.9061 0.00000 292 7.0072 0.00000 293 7.0139 0.00000 294 7.0715 0.00000 295 7.1082 0.00000 296 7.1593 0.00000 297 7.1889 0.00000 298 7.2154 0.00000 299 7.2588 0.00000 300 7.3522 0.00000 301 7.4001 0.00000 302 7.4791 0.00000 303 7.5255 0.00000 304 7.5344 0.00000 305 7.5533 0.00000 306 7.6243 0.00000 307 7.6605 0.00000 308 7.6679 0.00000 309 7.6842 0.00000 310 7.7736 0.00000 311 7.7831 0.00000 312 7.7996 0.00000 313 7.8063 0.00000 314 7.8773 0.00000 315 7.8937 0.00000 316 7.9195 0.00000 317 7.9586 0.00000 318 7.9793 0.00000 319 8.0091 0.00000 320 8.0366 0.00000 321 8.0589 0.00000 322 8.0950 0.00000 323 8.1247 0.00000 324 8.1814 0.00000 325 8.1886 0.00000 326 8.2184 0.00000 327 8.2356 0.00000 328 8.3051 0.00000 329 8.3568 0.00000 330 8.3873 0.00000 331 8.3987 0.00000 332 8.4367 0.00000 333 8.4763 0.00000 334 8.5206 0.00000 335 8.5267 0.00000 336 8.5647 0.00000 337 8.6005 0.00000 338 8.6095 0.00000 339 8.6253 0.00000 340 8.6270 0.00000 341 8.6870 0.00000 342 8.7046 0.00000 343 8.7161 0.00000 344 8.8104 0.00000 345 8.8145 0.00000 346 8.9085 0.00000 347 8.9278 0.00000 348 8.9494 0.00000 349 8.9898 0.00000 350 8.9947 0.00000 351 9.0151 0.00000 352 9.0255 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.709 0.090 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.090 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.797 -0.000 -0.000 -16.549 -0.000 -0.000 -0.001 -0.001 -0.000 -16.799 0.000 -0.000 -16.551 0.000 -0.001 -0.001 -0.000 0.000 -16.798 -0.000 0.000 -16.549 -0.000 -0.000 -16.549 -0.000 -0.000 -16.297 -0.000 -0.000 -0.001 -0.001 -0.000 -16.551 0.000 -0.000 -16.299 0.000 -0.001 -0.001 -0.000 0.000 -16.549 -0.000 0.000 -16.298 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.013 -0.020 0.000 0.013 0.020 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.071 0.006 0.000 -0.062 0.005 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.179 0.000 0.000 -1.180 0.000 0.000 0.030 0.006 0.000 0.000 0.000 -0.013 0.071 0.000 3.047 -0.049 0.000 -1.076 0.048 0.000 0.000 0.029 -0.014 -0.005 -0.020 0.006 0.000 -0.049 3.235 0.000 0.048 -1.240 0.000 0.000 -0.016 -0.010 -0.010 0.000 0.000 -1.180 0.000 0.000 1.193 0.000 0.000 -0.024 -0.006 0.000 0.000 0.000 0.013 -0.062 0.000 -1.076 0.048 0.000 1.114 -0.047 0.000 0.000 -0.024 0.014 0.005 0.020 0.005 0.000 0.048 -1.240 0.000 -0.047 1.257 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.029 -0.016 0.000 -0.024 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.014 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908235 Edisp (eV): -12.29962 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.92453 1126.92453 1126.92453 Ewald -5131.45591 -8221.51096 -7131.06729 0.00000 -0.00013 381.72210 Hartree 6067.11150 3982.51302 4421.31211 -0.00000 -0.00000 266.24911 E(xc) -2508.46445 -2513.27350 -2509.53525 0.00003 0.00000 1.11358 Local -9188.27092 -4237.25721 -5546.77228 0.00026 0.00003 -630.78161 n-local -683.54081 -693.05905 -683.04197 0.00271 -0.00300 -2.36912 augment 156.69279 170.71139 155.59755 -0.00036 0.00006 -0.41266 Kinetic 10175.14553 10400.01928 10180.12416 0.06538 -0.00082 -15.76312 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99889 -15.00868 -13.65118 0.00000 -0.00000 0.44179 ------------------------------------------------------------------------------------- Total 0.14339 0.05881 -0.10962 0.00000 0.00000 0.20007 in kB 0.14993 0.06149 -0.11462 0.00000 0.00000 0.20920 external pressure = 0.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.25 direct lattice vectors reciprocal lattice vectors 19.912133736 0.000000000 -0.220541635 0.050274410 -0.062232798 0.004855240 9.956066868 8.034348745 -0.110270818 0.000000000 0.124465595 0.000000000 -0.925955927 0.000000000 9.587968984 0.001156408 0.000000000 0.104409055 length of vectors 19.913355030 12.793990265 9.632577206 0.080149927 0.124465595 0.104415459 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 -.496E-06 0.545E+02 0.125E+03 -.103E-04 -.549E+02 0.451E+00 -.136E-19 0.378E+00 -.385E-02 0.123E-06 0.128E-02 0.126E+03 0.496E-06 -.545E+02 -.125E+03 0.103E-04 0.549E+02 -.451E+00 0.136E-19 -.378E+00 0.385E-02 -.123E-06 -.128E-02 -.140E+03 -.207E-05 0.599E+02 0.140E+03 0.195E-04 -.603E+02 0.606E+00 0.847E-21 0.281E+00 0.409E-02 -.118E-06 0.525E-03 0.140E+03 0.207E-05 -.599E+02 -.140E+03 -.195E-04 0.603E+02 -.606E+00 -.847E-21 -.281E+00 -.409E-02 0.118E-06 -.525E-03 -.357E+02 -.747E+02 -.640E+02 0.351E+02 0.742E+02 0.645E+02 0.544E+00 0.543E+00 -.398E+00 -.141E-02 0.149E-02 -.311E-02 0.357E+02 -.747E+02 0.640E+02 -.351E+02 0.742E+02 -.645E+02 -.544E+00 0.543E+00 0.398E+00 0.141E-02 0.149E-02 0.311E-02 0.357E+02 0.747E+02 0.640E+02 -.351E+02 -.742E+02 -.645E+02 -.544E+00 -.543E+00 0.398E+00 0.141E-02 -.149E-02 0.311E-02 -.357E+02 0.747E+02 -.640E+02 0.351E+02 -.742E+02 0.645E+02 0.544E+00 -.543E+00 -.398E+00 -.141E-02 -.149E-02 -.311E-02 -.842E-12 0.406E-13 -.218E-11 0.258E-13 0.147E-13 0.445E-13 0.000E+00 0.000E+00 -.646E-26 0.112E-11 0.162E-11 0.137E-11 -.555E-14 -.157E-13 0.327E-13 0.761E-14 0.435E-14 -.228E-13 0.614E-25 0.000E+00 -.258E-25 -.111E-11 -.143E-11 -.143E-11 -.320E-13 -.883E-14 -.103E-13 0.151E-13 0.426E-13 0.156E-13 -.103E-24 0.000E+00 -.207E-24 0.244E-12 0.128E-11 0.125E-11 0.108E-11 0.310E-11 0.227E-11 -.268E-13 -.182E-13 0.114E-14 -.310E-24 0.000E+00 -.207E-24 -.372E-12 -.132E-11 0.173E-11 -.126E+01 0.601E+00 0.154E+01 0.125E+01 -.435E+00 -.189E+01 0.319E-01 -.143E+00 0.350E+00 0.125E-04 0.701E-03 0.934E-03 0.126E+01 0.601E+00 -.154E+01 -.125E+01 -.435E+00 0.189E+01 -.319E-01 -.143E+00 -.350E+00 -.125E-04 0.701E-03 -.934E-03 0.126E+01 -.601E+00 -.154E+01 -.125E+01 0.435E+00 0.189E+01 -.319E-01 0.143E+00 -.350E+00 -.125E-04 -.701E-03 -.934E-03 -.126E+01 -.601E+00 0.154E+01 0.125E+01 0.435E+00 -.189E+01 0.319E-01 0.143E+00 0.350E+00 0.125E-04 -.701E-03 0.934E-03 -.538E+02 0.490E+01 -.591E+01 0.530E+02 -.685E+01 0.645E+01 0.907E+00 0.195E+01 -.566E+00 -.226E-02 0.370E-02 0.696E-03 0.538E+02 0.490E+01 0.591E+01 -.530E+02 -.685E+01 -.645E+01 -.907E+00 0.195E+01 0.566E+00 0.226E-02 0.370E-02 -.696E-03 0.538E+02 -.490E+01 0.591E+01 -.530E+02 0.685E+01 -.645E+01 -.907E+00 -.195E+01 0.566E+00 0.226E-02 -.370E-02 -.696E-03 -.538E+02 -.490E+01 -.591E+01 0.530E+02 0.685E+01 0.645E+01 0.907E+00 -.195E+01 -.566E+00 -.226E-02 -.370E-02 0.696E-03 0.520E+02 -.431E+01 0.128E+02 -.545E+02 0.580E+01 -.127E+02 0.250E+01 -.150E+01 -.760E-01 -.267E-02 0.417E-02 -.218E-02 -.520E+02 -.431E+01 -.128E+02 0.545E+02 0.580E+01 0.127E+02 -.250E+01 -.150E+01 0.760E-01 0.267E-02 0.417E-02 0.218E-02 -.520E+02 0.431E+01 -.128E+02 0.545E+02 -.580E+01 0.127E+02 -.250E+01 0.150E+01 0.760E-01 0.267E-02 -.417E-02 0.218E-02 0.520E+02 0.431E+01 0.128E+02 -.545E+02 -.580E+01 -.127E+02 0.250E+01 0.150E+01 -.760E-01 -.267E-02 -.417E-02 -.218E-02 0.126E+02 -.202E-06 -.558E+02 -.130E+02 0.104E-04 0.561E+02 0.383E+00 0.000E+00 -.240E+00 0.131E-02 -.851E-07 0.477E-02 -.126E+02 0.202E-06 0.558E+02 0.130E+02 -.104E-04 -.561E+02 -.383E+00 0.000E+00 0.240E+00 -.131E-02 0.851E-07 -.477E-02 0.369E+02 -.725E-07 0.756E+02 -.375E+02 0.778E-05 -.760E+02 0.606E+00 0.000E+00 0.437E+00 -.129E-03 -.105E-06 0.167E-02 -.369E+02 0.725E-07 -.756E+02 0.375E+02 -.778E-05 0.760E+02 -.606E+00 0.000E+00 -.437E+00 0.129E-03 0.105E-06 -.167E-02 0.213E+02 -.822E+02 0.312E+02 -.215E+02 0.824E+02 -.317E+02 0.224E+00 -.163E+00 0.388E+00 -.107E-02 0.139E-02 0.795E-04 -.213E+02 -.822E+02 -.312E+02 0.215E+02 0.824E+02 0.317E+02 -.224E+00 -.163E+00 -.388E+00 0.107E-02 0.139E-02 -.795E-04 -.213E+02 0.822E+02 -.312E+02 0.215E+02 -.824E+02 0.317E+02 -.224E+00 0.163E+00 -.388E+00 0.107E-02 -.139E-02 -.795E-04 0.213E+02 0.822E+02 0.312E+02 -.215E+02 -.824E+02 -.317E+02 0.224E+00 0.163E+00 0.388E+00 -.107E-02 -.139E-02 0.795E-04 0.242E+02 -.228E+03 0.100E+03 -.342E+02 0.264E+03 -.120E+03 0.100E+02 -.353E+02 0.202E+02 0.200E-02 -.242E-03 0.411E-03 -.242E+02 -.228E+03 -.100E+03 0.342E+02 0.264E+03 0.120E+03 -.100E+02 -.353E+02 -.202E+02 -.200E-02 -.242E-03 -.411E-03 -.242E+02 0.228E+03 -.100E+03 0.342E+02 -.264E+03 0.120E+03 -.100E+02 0.353E+02 -.202E+02 -.200E-02 0.242E-03 -.411E-03 0.242E+02 0.228E+03 0.100E+03 -.342E+02 -.264E+03 -.120E+03 0.100E+02 0.353E+02 0.202E+02 0.200E-02 0.242E-03 0.411E-03 0.107E+02 0.236E+03 0.113E+03 -.194E+02 -.272E+03 -.135E+03 0.881E+01 0.359E+02 0.223E+02 -.176E-02 -.316E-03 0.211E-03 -.107E+02 0.236E+03 -.113E+03 0.194E+02 -.272E+03 0.135E+03 -.881E+01 0.359E+02 -.223E+02 0.176E-02 -.316E-03 -.211E-03 -.107E+02 -.236E+03 -.113E+03 0.194E+02 0.272E+03 0.135E+03 -.881E+01 -.359E+02 -.223E+02 0.176E-02 0.316E-03 -.211E-03 0.107E+02 -.236E+03 0.113E+03 -.194E+02 0.272E+03 -.135E+03 0.881E+01 -.359E+02 0.223E+02 -.176E-02 0.316E-03 0.211E-03 0.354E+02 0.143E+02 -.235E+03 -.495E+02 -.162E+02 0.276E+03 0.142E+02 0.192E+01 -.411E+02 -.884E-03 0.238E-02 -.299E-03 -.354E+02 0.143E+02 0.235E+03 0.495E+02 -.162E+02 -.276E+03 -.142E+02 0.192E+01 0.411E+02 0.884E-03 0.238E-02 0.299E-03 -.354E+02 -.143E+02 0.235E+03 0.495E+02 0.162E+02 -.276E+03 -.142E+02 -.192E+01 0.411E+02 0.884E-03 -.238E-02 0.299E-03 0.354E+02 -.143E+02 -.235E+03 -.495E+02 0.162E+02 0.276E+03 0.142E+02 -.192E+01 -.411E+02 -.884E-03 -.238E-02 -.299E-03 -.122E+02 -.204E+03 0.986E+02 0.382E+01 0.238E+03 -.115E+03 0.840E+01 -.340E+02 0.163E+02 -.202E-02 0.330E-02 0.830E-03 0.122E+02 -.204E+03 -.986E+02 -.382E+01 0.238E+03 0.115E+03 -.840E+01 -.340E+02 -.163E+02 0.202E-02 0.330E-02 -.830E-03 0.122E+02 0.204E+03 -.986E+02 -.382E+01 -.238E+03 0.115E+03 -.840E+01 0.340E+02 -.163E+02 0.202E-02 -.330E-02 -.830E-03 -.122E+02 0.204E+03 0.986E+02 0.382E+01 -.238E+03 -.115E+03 0.840E+01 0.340E+02 0.163E+02 -.202E-02 -.330E-02 0.830E-03 0.716E+01 0.196E+03 0.103E+03 -.175E+02 -.228E+03 -.119E+03 0.104E+02 0.322E+02 0.162E+02 0.278E-02 0.602E-02 0.135E-02 -.716E+01 0.196E+03 -.103E+03 0.175E+02 -.228E+03 0.119E+03 -.104E+02 0.322E+02 -.162E+02 -.278E-02 0.602E-02 -.135E-02 -.716E+01 -.196E+03 -.103E+03 0.175E+02 0.228E+03 0.119E+03 -.104E+02 -.322E+02 -.162E+02 -.278E-02 -.602E-02 -.135E-02 0.716E+01 -.196E+03 0.103E+03 -.175E+02 0.228E+03 -.119E+03 0.104E+02 -.322E+02 0.162E+02 0.278E-02 -.602E-02 0.135E-02 0.253E+02 -.131E+02 -.225E+03 -.378E+02 0.147E+02 0.263E+03 0.126E+02 -.164E+01 -.388E+02 0.468E-03 0.223E-02 0.423E-02 -.253E+02 -.131E+02 0.225E+03 0.378E+02 0.147E+02 -.263E+03 -.126E+02 -.164E+01 0.388E+02 -.468E-03 0.223E-02 -.423E-02 -.253E+02 0.131E+02 0.225E+03 0.378E+02 -.147E+02 -.263E+03 -.126E+02 0.164E+01 0.388E+02 -.468E-03 -.223E-02 -.423E-02 0.253E+02 0.131E+02 -.225E+03 -.378E+02 -.147E+02 0.263E+03 0.126E+02 0.164E+01 -.388E+02 0.468E-03 -.223E-02 0.423E-02 -.247E+03 -.467E+02 -.122E+02 0.288E+03 0.530E+02 0.161E+02 -.404E+02 -.631E+01 -.389E+01 -.395E-03 0.152E-02 -.886E-04 0.247E+03 -.467E+02 0.122E+02 -.288E+03 0.530E+02 -.161E+02 0.404E+02 -.631E+01 0.389E+01 0.395E-03 0.151E-02 0.886E-04 0.247E+03 0.467E+02 0.122E+02 -.288E+03 -.530E+02 -.161E+02 0.404E+02 0.631E+01 0.389E+01 0.395E-03 -.152E-02 0.886E-04 -.247E+03 0.467E+02 -.122E+02 0.288E+03 -.530E+02 0.161E+02 -.404E+02 0.631E+01 -.389E+01 -.395E-03 -.151E-02 -.886E-04 -.279E+03 0.169E+02 -.238E+01 0.326E+03 -.185E+02 0.337E+01 -.469E+02 0.164E+01 -.101E+01 0.145E-02 0.170E-02 0.287E-03 0.279E+03 0.169E+02 0.238E+01 -.326E+03 -.185E+02 -.337E+01 0.469E+02 0.164E+01 0.101E+01 -.145E-02 0.170E-02 -.287E-03 0.279E+03 -.169E+02 0.238E+01 -.326E+03 0.185E+02 -.337E+01 0.469E+02 -.164E+01 0.101E+01 -.145E-02 -.170E-02 -.287E-03 -.279E+03 -.169E+02 -.238E+01 0.326E+03 0.185E+02 0.337E+01 -.469E+02 -.164E+01 -.101E+01 0.145E-02 -.170E-02 0.287E-03 -.129E+02 0.590E-05 -.124E+03 -.922E+00 0.206E-05 0.912E+02 0.138E+02 -.271E-19 0.325E+02 -.155E-02 0.965E-07 0.522E-02 0.129E+02 -.590E-05 0.124E+03 0.922E+00 -.206E-05 -.912E+02 -.138E+02 0.271E-19 -.325E+02 0.155E-02 -.965E-07 -.522E-02 0.717E+00 0.338E-05 -.110E+03 -.490E+01 -.392E-06 0.774E+02 0.418E+01 0.000E+00 0.329E+02 0.788E-03 0.189E-07 -.269E-02 -.717E+00 -.338E-05 0.110E+03 0.490E+01 0.392E-06 -.774E+02 -.418E+01 0.000E+00 -.329E+02 -.788E-03 -.189E-07 0.269E-02 0.269E+02 0.532E+02 -.691E+00 -.317E+02 -.213E+02 -.961E+01 0.484E+01 -.319E+02 0.103E+02 0.127E-02 0.482E-03 0.403E-03 -.269E+02 0.532E+02 0.691E+00 0.317E+02 -.213E+02 0.961E+01 -.484E+01 -.319E+02 -.103E+02 -.127E-02 0.482E-03 -.403E-03 -.269E+02 -.532E+02 0.691E+00 0.317E+02 0.213E+02 0.961E+01 -.484E+01 0.319E+02 -.103E+02 -.127E-02 -.482E-03 -.403E-03 0.269E+02 -.532E+02 -.691E+00 -.317E+02 0.213E+02 -.961E+01 0.484E+01 0.319E+02 0.103E+02 0.127E-02 -.482E-03 0.403E-03 0.188E+02 -.106E+03 0.157E+03 -.535E+02 0.996E+02 -.176E+03 0.346E+02 0.686E+01 0.188E+02 -.107E-02 0.140E-02 0.292E-02 -.188E+02 -.106E+03 -.157E+03 0.535E+02 0.996E+02 0.176E+03 -.346E+02 0.686E+01 -.188E+02 0.107E-02 0.140E-02 -.292E-02 -.188E+02 0.106E+03 -.157E+03 0.535E+02 -.996E+02 0.176E+03 -.346E+02 -.686E+01 -.188E+02 0.107E-02 -.140E-02 -.292E-02 0.188E+02 0.106E+03 0.157E+03 -.535E+02 -.996E+02 -.176E+03 0.346E+02 -.686E+01 0.188E+02 -.107E-02 -.140E-02 0.292E-02 0.234E+02 0.104E+03 0.118E+03 -.605E+02 -.924E+02 -.121E+03 0.371E+02 -.117E+02 0.303E+01 0.667E-03 0.254E-02 -.419E-02 -.234E+02 0.104E+03 -.118E+03 0.605E+02 -.924E+02 0.121E+03 -.371E+02 -.117E+02 -.303E+01 -.667E-03 0.254E-02 0.419E-02 -.234E+02 -.104E+03 -.118E+03 0.605E+02 0.924E+02 0.121E+03 -.371E+02 0.117E+02 -.303E+01 -.667E-03 -.254E-02 0.419E-02 0.234E+02 -.104E+03 0.118E+03 -.605E+02 0.924E+02 -.121E+03 0.371E+02 0.117E+02 0.303E+01 0.667E-03 -.254E-02 -.419E-02 -.162E+02 0.355E+02 -.287E+02 0.376E+02 -.135E+02 0.418E+02 -.214E+02 -.220E+02 -.131E+02 0.676E-03 0.510E-03 0.155E-02 0.162E+02 0.355E+02 0.287E+02 -.376E+02 -.135E+02 -.418E+02 0.214E+02 -.220E+02 0.131E+02 -.676E-03 0.510E-03 -.155E-02 0.162E+02 -.355E+02 0.287E+02 -.376E+02 0.135E+02 -.418E+02 0.214E+02 0.220E+02 0.131E+02 -.676E-03 -.510E-03 -.155E-02 -.162E+02 -.355E+02 -.287E+02 0.376E+02 0.135E+02 0.418E+02 -.214E+02 0.220E+02 -.131E+02 0.676E-03 -.510E-03 0.155E-02 0.335E+02 -.403E-05 -.528E+02 -.618E+02 -.126E-05 0.299E+02 0.283E+02 0.000E+00 0.229E+02 -.144E-02 0.443E-07 -.438E-02 -.335E+02 0.403E-05 0.528E+02 0.618E+02 0.126E-05 -.299E+02 -.283E+02 0.000E+00 -.229E+02 0.144E-02 -.443E-07 0.438E-02 -.736E+02 0.161E-05 -.377E+02 0.815E+02 0.418E-07 0.392E+02 -.789E+01 -.106E-21 -.148E+01 0.339E-03 -.180E-07 0.673E-03 0.736E+02 -.161E-05 0.377E+02 -.815E+02 -.418E-07 -.392E+02 0.789E+01 0.106E-21 0.148E+01 -.339E-03 0.180E-07 -.673E-03 0.315E+02 0.480E-06 -.942E+02 -.355E+02 0.458E-06 0.102E+03 0.406E+01 -.424E-21 -.745E+01 0.235E-03 -.808E-09 0.353E-03 -.315E+02 -.480E-06 0.942E+02 0.355E+02 -.458E-06 -.102E+03 -.406E+01 0.424E-21 0.745E+01 -.235E-03 0.807E-09 -.353E-03 -.532E+02 -.533E-07 -.391E+02 0.600E+02 0.370E-07 0.419E+02 -.678E+01 0.000E+00 -.280E+01 0.270E-03 0.796E-08 -.257E-03 0.532E+02 0.533E-07 0.391E+02 -.600E+02 -.370E-07 -.419E+02 0.678E+01 0.000E+00 0.280E+01 -.270E-03 -.796E-08 0.257E-03 0.483E+02 -.298E-07 -.899E+02 -.535E+02 0.150E-06 0.966E+02 0.520E+01 -.212E-21 -.666E+01 0.213E-03 0.580E-08 -.524E-03 -.483E+02 0.298E-07 0.899E+02 0.535E+02 -.150E-06 -.966E+02 -.520E+01 0.212E-21 0.666E+01 -.213E-03 -.580E-08 0.524E-03 -.359E+02 0.272E+02 -.491E+02 0.403E+02 -.291E+02 0.543E+02 -.438E+01 0.190E+01 -.520E+01 0.111E-03 0.481E-04 -.181E-03 0.359E+02 0.272E+02 0.491E+02 -.403E+02 -.291E+02 -.543E+02 0.438E+01 0.190E+01 0.520E+01 -.110E-03 0.481E-04 0.181E-03 0.359E+02 -.272E+02 0.491E+02 -.403E+02 0.291E+02 -.543E+02 0.438E+01 -.190E+01 0.520E+01 -.111E-03 -.481E-04 0.181E-03 -.359E+02 -.272E+02 -.491E+02 0.403E+02 0.291E+02 0.543E+02 -.438E+01 -.190E+01 -.520E+01 0.110E-03 -.481E-04 -.181E-03 0.417E+02 0.656E+02 0.190E+02 -.459E+02 -.717E+02 -.208E+02 0.418E+01 0.615E+01 0.181E+01 -.382E-04 -.567E-04 -.180E-03 -.417E+02 0.656E+02 -.190E+02 0.459E+02 -.717E+02 0.208E+02 -.418E+01 0.615E+01 -.181E+01 0.382E-04 -.567E-04 0.180E-03 -.417E+02 -.656E+02 -.190E+02 0.459E+02 0.717E+02 0.208E+02 -.418E+01 -.615E+01 -.181E+01 0.382E-04 0.567E-04 0.180E-03 0.417E+02 -.656E+02 0.190E+02 -.459E+02 0.717E+02 -.208E+02 0.418E+01 -.615E+01 0.181E+01 -.382E-04 0.567E-04 -.180E-03 -.629E+02 -.190E+02 0.460E+02 0.699E+02 0.187E+02 -.495E+02 -.699E+01 0.278E+00 0.347E+01 0.270E-04 0.154E-03 0.203E-03 0.629E+02 -.190E+02 -.460E+02 -.699E+02 0.187E+02 0.495E+02 0.699E+01 0.278E+00 -.347E+01 -.270E-04 0.154E-03 -.203E-03 0.629E+02 0.190E+02 -.460E+02 -.699E+02 -.187E+02 0.495E+02 0.699E+01 -.278E+00 -.347E+01 -.270E-04 -.154E-03 -.203E-03 -.629E+02 0.190E+02 0.460E+02 0.699E+02 -.187E+02 -.495E+02 -.699E+01 -.278E+00 0.347E+01 0.270E-04 -.154E-03 0.203E-03 -.178E+02 -.455E+02 -.242E+02 0.189E+02 0.490E+02 0.311E+02 -.115E+01 -.353E+01 -.692E+01 -.221E-03 0.349E-03 0.889E-03 0.178E+02 -.455E+02 0.242E+02 -.189E+02 0.490E+02 -.311E+02 0.115E+01 -.353E+01 0.692E+01 0.221E-03 0.349E-03 -.889E-03 0.178E+02 0.455E+02 0.242E+02 -.189E+02 -.490E+02 -.311E+02 0.115E+01 0.353E+01 0.692E+01 0.221E-03 -.349E-03 -.889E-03 -.178E+02 0.455E+02 -.242E+02 0.189E+02 -.490E+02 0.311E+02 -.115E+01 0.353E+01 -.692E+01 -.221E-03 -.349E-03 0.889E-03 -.524E+02 0.262E+02 0.661E+02 0.580E+02 -.265E+02 -.723E+02 -.557E+01 0.276E+00 0.626E+01 0.117E-03 0.240E-03 -.240E-03 0.524E+02 0.262E+02 -.661E+02 -.580E+02 -.265E+02 0.723E+02 0.557E+01 0.276E+00 -.626E+01 -.117E-03 0.240E-03 0.240E-03 0.524E+02 -.262E+02 -.661E+02 -.580E+02 0.265E+02 0.723E+02 0.557E+01 -.276E+00 -.626E+01 -.117E-03 -.240E-03 0.240E-03 -.524E+02 -.262E+02 0.661E+02 0.580E+02 0.265E+02 -.723E+02 -.557E+01 -.276E+00 0.626E+01 0.117E-03 -.240E-03 -.240E-03 -.321E+02 0.500E+02 -.230E+02 0.349E+02 -.540E+02 0.293E+02 -.281E+01 0.399E+01 -.630E+01 0.138E-03 0.315E-03 -.694E-03 0.321E+02 0.500E+02 0.230E+02 -.349E+02 -.540E+02 -.293E+02 0.281E+01 0.399E+01 0.630E+01 -.138E-03 0.315E-03 0.694E-03 0.321E+02 -.500E+02 0.230E+02 -.349E+02 0.540E+02 -.293E+02 0.281E+01 -.399E+01 0.630E+01 -.138E-03 -.315E-03 0.694E-03 -.321E+02 -.500E+02 -.230E+02 0.349E+02 0.540E+02 0.293E+02 -.281E+01 -.399E+01 -.630E+01 0.138E-03 -.315E-03 -.694E-03 -.281E+01 0.802E+02 -.277E+01 0.354E+01 -.879E+02 0.215E+01 -.760E+00 0.767E+01 0.615E+00 0.205E-03 0.866E-04 0.243E-03 0.281E+01 0.802E+02 0.277E+01 -.354E+01 -.879E+02 -.215E+01 0.760E+00 0.767E+01 -.615E+00 -.205E-03 0.866E-04 -.244E-03 0.281E+01 -.802E+02 0.277E+01 -.354E+01 0.879E+02 -.215E+01 0.760E+00 -.767E+01 -.615E+00 -.205E-03 -.866E-04 -.243E-03 -.281E+01 -.802E+02 -.277E+01 0.354E+01 0.879E+02 0.215E+01 -.760E+00 -.767E+01 0.615E+00 0.205E-03 -.866E-04 0.244E-03 0.468E+02 -.103E+02 0.216E+02 -.536E+02 0.121E+02 -.254E+02 0.677E+01 -.178E+01 0.384E+01 0.125E-04 0.905E-04 0.233E-03 -.468E+02 -.103E+02 -.216E+02 0.536E+02 0.121E+02 0.254E+02 -.677E+01 -.178E+01 -.384E+01 -.125E-04 0.905E-04 -.233E-03 -.468E+02 0.103E+02 -.216E+02 0.536E+02 -.121E+02 0.254E+02 -.677E+01 0.178E+01 -.384E+01 -.125E-04 -.905E-04 -.233E-03 0.468E+02 0.103E+02 0.216E+02 -.536E+02 -.121E+02 -.254E+02 0.677E+01 0.178E+01 0.384E+01 0.125E-04 -.905E-04 0.233E-03 -.595E+02 -.868E-06 0.159E+02 0.666E+02 -.129E-05 -.184E+02 -.707E+01 0.000E+00 0.249E+01 -.116E-02 0.127E-07 -.124E-03 0.595E+02 0.868E-06 -.159E+02 -.666E+02 0.129E-05 0.184E+02 0.707E+01 0.000E+00 -.249E+01 0.116E-02 -.127E-07 0.124E-03 0.133E+02 0.302E-07 -.803E+02 -.137E+02 -.118E-06 0.885E+02 0.421E+00 0.000E+00 -.815E+01 -.177E-03 0.107E-07 -.894E-03 -.133E+02 -.302E-07 0.803E+02 0.137E+02 0.118E-06 -.885E+02 -.421E+00 0.000E+00 0.815E+01 0.177E-03 -.107E-07 0.894E-03 ----------------------------------------------------------------------------------------------- 0.289E-10 0.131E-09 0.367E-09 0.888E-13 0.123E-12 0.398E-12 0.178E-14 -.711E-14 0.249E-13 0.134E-10 -.212E-10 -.390E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43501 -0.00000 3.86740 0.004798 -0.000000 -0.002851 5.55117 -0.00000 5.50003 -0.004798 -0.000000 0.002851 2.93997 -0.00000 8.90761 -0.004735 -0.000000 0.004047 16.04621 -0.00000 0.45981 0.004735 -0.000000 -0.004047 23.02049 4.93837 7.80526 0.004699 0.001444 -0.005730 15.87783 4.93837 1.34163 -0.004699 0.001444 0.005730 5.92176 3.09597 1.45190 -0.004699 -0.001444 0.005730 13.06442 3.09597 7.91553 0.004699 -0.001444 -0.005730 9.49309 -0.00000 4.68371 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.51506 4.01717 4.73885 -0.000000 -0.000000 -0.000000 14.47112 4.01717 4.62858 -0.000000 -0.000000 -0.000000 19.71480 4.01888 2.14318 0.016836 0.002210 -0.003846 19.18352 4.01888 7.00371 -0.016836 0.002210 0.003846 9.22745 4.01547 7.11398 -0.016836 -0.002210 0.003846 9.75873 4.01547 2.25345 0.016836 -0.002210 -0.003846 21.34492 5.27923 4.72373 0.001295 0.001543 -0.012223 17.55339 5.27923 4.42316 -0.001295 0.001543 0.012223 7.59732 2.75512 4.53343 -0.001295 -0.001543 0.012223 11.38886 2.75512 4.83400 0.001295 -0.001543 -0.012223 17.05489 2.75479 9.27257 -0.002353 -0.011121 0.003742 21.84342 2.75479 -0.12568 0.002353 -0.011121 -0.003742 11.88735 5.27956 -0.01541 0.002353 0.011121 -0.003742 7.09882 5.27956 9.38284 -0.002353 0.011121 0.003742 3.90054 -0.00000 2.57350 0.000536 -0.000000 0.000362 15.08564 -0.00000 6.79393 -0.000536 -0.000000 -0.000362 2.27586 -0.00000 5.82257 -0.005536 -0.000000 0.000174 16.71032 -0.00000 3.54486 0.005536 -0.000000 -0.000174 23.43531 6.24132 1.01567 -0.002752 0.003227 -0.009070 15.46300 6.24132 8.13122 0.002752 0.003227 0.009070 5.50693 1.79303 8.24149 0.002752 -0.003227 0.009070 13.47925 1.79303 1.12594 -0.002752 -0.003227 -0.009070 20.45331 3.86525 8.59006 -0.005227 0.014956 -0.002946 18.44500 3.86525 0.55683 0.005227 0.014956 0.002946 8.48894 4.16910 0.66710 0.005227 -0.014956 0.002946 10.49724 4.16910 8.70033 -0.005227 -0.014956 -0.002946 20.93458 4.17264 3.83051 -0.003708 -0.001860 0.011375 17.96374 4.17264 5.31637 0.003708 -0.001860 -0.011375 8.00767 3.86171 5.42664 0.003708 0.001860 -0.011375 10.97851 3.86171 3.94078 -0.003708 0.001860 0.011375 20.76706 5.09279 6.06945 -0.001675 -0.001036 -0.008929 18.13125 5.09279 3.07743 0.001675 -0.001036 0.008929 8.17518 2.94156 3.18770 0.001675 0.001036 0.008929 10.81099 2.94156 6.17972 -0.001675 0.001036 -0.008929 20.90050 6.59392 4.13722 -0.004770 0.010370 0.000034 17.99781 6.59392 5.00967 0.004770 0.010370 -0.000034 8.04174 1.44043 5.11994 0.004770 -0.010370 -0.000034 10.94444 1.44043 4.24749 -0.004770 -0.010370 0.000034 20.40181 1.45333 8.88756 -0.006362 -0.012162 0.009791 18.49651 1.45333 0.25933 0.006362 -0.012162 -0.009791 8.54044 6.58102 0.36960 0.006362 0.012162 -0.009791 10.44574 6.58102 8.99783 -0.006362 0.012162 0.009791 21.30679 2.95657 1.25214 0.004549 0.004537 -0.001658 17.59152 2.95657 7.89475 -0.004549 0.004537 0.001658 7.63545 5.07778 8.00502 -0.004549 -0.004537 0.001658 11.35072 5.07778 1.36241 0.004549 -0.004537 -0.001658 22.83224 5.34892 4.82380 -0.005383 0.000992 -0.000459 16.06607 5.34892 4.32309 0.005383 0.000992 0.000459 6.11001 2.68543 4.43336 0.005383 -0.000992 0.000459 12.87617 2.68543 4.93407 -0.005383 -0.000992 -0.000459 3.40164 2.69996 0.11328 0.002657 0.002237 0.011832 15.58454 2.69996 9.25414 -0.002657 0.002237 -0.011832 25.54061 5.33439 9.14387 -0.002657 -0.002237 -0.011832 13.35770 5.33439 0.00301 0.002657 -0.002237 0.011832 0.72813 -0.00000 1.94112 -0.003660 -0.000000 0.011252 18.25805 -0.00000 7.42631 0.003660 -0.000000 -0.011252 10.01638 -0.00000 6.64907 -0.006350 -0.000000 -0.014135 8.96980 -0.00000 2.71836 0.006350 -0.000000 0.014135 3.66289 2.74930 6.13562 -0.006549 0.003577 -0.005696 15.32328 2.74930 3.23181 0.006549 0.003577 0.005696 25.27935 5.28504 3.12154 0.006549 -0.003577 0.005696 13.61896 5.28504 6.02534 -0.006549 -0.003577 -0.005696 20.44245 5.84498 1.49504 0.003820 -0.001227 -0.002091 18.45586 5.84498 7.65185 -0.003820 -0.001227 0.002091 8.49979 2.18937 7.76212 -0.003820 0.001227 0.002091 10.48639 2.18937 1.60531 0.003820 0.001227 -0.002091 19.85717 2.20350 6.23198 0.010210 0.011836 -0.013324 19.04114 2.20350 2.91491 -0.010210 0.011836 0.013324 9.08507 5.83085 3.02518 -0.010210 -0.011836 0.013324 9.90111 5.83085 6.34225 0.010210 -0.011836 -0.013324 3.60937 2.99843 3.20340 0.004698 -0.004029 0.001723 15.37681 2.99843 6.16402 -0.004698 -0.004029 -0.001723 25.33288 5.03592 6.05375 -0.004698 0.004029 -0.001723 13.56544 5.03592 3.09313 0.004698 0.004029 0.001723 12.29851 -0.00000 7.91357 0.001267 -0.000000 0.001201 6.68767 -0.00000 1.45386 -0.001267 -0.000000 -0.001201 1.69113 -0.00000 2.13835 0.005852 -0.000000 -0.008218 17.29504 -0.00000 7.22908 -0.005852 -0.000000 0.008218 0.27415 -0.00000 2.80003 0.000166 -0.000000 0.002882 18.71202 -0.00000 6.56740 -0.000166 -0.000000 -0.002882 10.93443 -0.00000 7.04554 -0.005726 -0.000000 -0.013448 8.05175 -0.00000 2.32189 0.005726 -0.000000 0.013448 9.42247 -0.00000 7.41789 0.000382 -0.000000 0.003191 9.56370 -0.00000 1.94954 -0.000382 -0.000000 -0.003191 4.28262 2.45675 6.87183 0.001901 -0.008158 -0.001024 14.70356 2.45675 2.49560 -0.001901 -0.008158 0.001024 24.65963 5.57760 2.38533 -0.001901 0.008158 0.001024 14.23869 5.57760 6.76156 0.001901 0.008158 -0.001024 3.13344 1.94111 5.91080 0.001359 -0.007969 0.000460 15.85273 1.94111 3.45662 -0.001359 -0.007969 -0.000460 25.80880 6.09324 3.34635 -0.001359 0.007969 -0.000460 13.08951 6.09324 5.80053 0.001359 0.007969 0.000460 21.33913 5.81273 1.07720 -0.008590 -0.000396 0.000466 17.55918 5.81273 8.06968 0.008590 -0.000396 -0.000466 7.60311 2.22162 8.17995 0.008590 0.000396 -0.000466 11.38307 2.22162 1.18747 -0.008590 0.000396 0.000466 20.60942 6.28632 2.36369 0.001566 -0.000299 -0.009627 18.28889 6.28632 6.78319 -0.001566 -0.000299 0.009627 8.33282 1.74803 6.89346 -0.001566 0.000299 0.009627 10.65335 1.74803 2.47396 0.001566 0.000299 -0.009627 20.52229 2.16744 5.52006 -0.008861 0.000941 0.002274 18.37602 2.16744 3.62682 0.008861 0.000941 -0.002274 8.41996 5.86691 3.73709 0.008861 -0.000941 -0.002274 10.56622 5.86691 5.63033 -0.008861 -0.000941 0.002274 20.22894 1.70861 7.00062 -0.001366 -0.001294 -0.015078 18.66937 1.70861 2.14626 0.001366 -0.001294 0.015078 8.71330 6.32574 2.25653 0.001366 0.001294 0.015078 10.27288 6.32574 7.11089 -0.001366 0.001294 -0.015078 3.69786 2.01648 3.11870 -0.001646 -0.000800 0.005235 15.28832 2.01648 6.24872 0.001646 -0.000800 -0.005235 25.24438 6.01787 6.13845 0.001646 0.000800 -0.005235 13.65393 6.01787 3.00843 -0.001646 0.000800 0.005235 22.68264 3.20624 2.50653 -0.006210 0.007077 -0.002281 16.21567 3.20624 6.64036 0.006210 0.007077 0.002281 6.25961 4.82811 6.75063 0.006210 -0.007077 0.002281 12.72657 4.82811 2.61680 -0.006210 -0.007077 -0.002281 13.24448 -0.00000 7.61298 0.005974 -0.000000 -0.004199 5.74169 -0.00000 1.75445 -0.005974 -0.000000 0.004199 12.27578 -0.00000 8.89398 0.002872 -0.000000 0.004761 6.71040 -0.00000 0.47345 -0.002872 -0.000000 -0.004761 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8536657692 eV energy without entropy= -689.8536657692 energy(sigma->0) = -689.85366577 d Force = 0.3213208E-03[ 0.103E-03, 0.540E-03] d Energy = 0.3869448E-03-0.656E-04 d Force = 0.7286669E+00[ 0.727E+00, 0.730E+00] d Ewald = 0.4511201E+00 0.278E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000387 1 .order -0.000330 -0.000542 -0.000118 (g-gl).g = 0.165E-02 g.g = 0.140E-02 gl.gl = 0.258E-02 g(Force) = 0.139E-02 g(Stress)= 0.154E-04 ortho = 0.477E-04 gamma = 0.63812 trial = 0.37783 opt step = 0.43248 (harmonic = 0.48293) maximal distance =0.00202477 next E = -689.853674 (d E = -0.00040) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.4771478E-04 (-0.3191353E-03) number of electron 560.0000001 magnetization augmentation part 35.0835962 magnetization free energy = -0.677554096675E+03 energy without entropy= -0.677554096675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.6435759E-05 (-0.8288093E-05) number of electron 560.0000001 magnetization augmentation part 35.0835962 magnetization free energy = -0.677554103110E+03 energy without entropy= -0.677554103110E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5369 2 -35.5369 3 -35.1558 4 -35.1558 5 -35.0872 6 -35.0872 7 -35.0872 8 -35.0872 9 -39.1824 10 -39.2079 11 -39.0837 12 -39.0837 13 -39.0795 14 -39.0795 15 -39.0795 16 -39.0795 17 -95.1635 18 -95.1635 19 -95.1635 20 -95.1635 21 -94.8726 22 -94.8726 23 -94.8726 24 -94.8726 25 -93.8953 26 -93.8953 27 -93.3497 28 -93.3497 29 -93.2638 30 -93.2638 31 -93.2638 32 -93.2638 33 -74.4381 34 -74.4381 35 -74.4381 36 -74.4381 37 -74.6576 38 -74.6576 39 -74.6576 40 -74.6576 41 -74.6504 42 -74.6504 43 -74.6504 44 -74.6504 45 -74.8442 46 -74.8442 47 -74.8442 48 -74.8442 49 -74.6056 50 -74.6056 51 -74.6056 52 -74.6056 53 -74.5337 54 -74.5337 55 -74.5337 56 -74.5337 57 -74.7318 58 -74.7318 59 -74.7318 60 -74.7318 61 -74.2012 62 -74.2013 63 -74.2012 64 -74.2013 65 -75.2447 66 -75.2447 67 -74.9201 68 -74.9201 69 -75.1286 70 -75.1286 71 -75.1286 72 -75.1286 73 -74.8736 74 -74.8736 75 -74.8736 76 -74.8736 77 -75.3654 78 -75.3654 79 -75.3654 80 -75.3654 81 -75.1588 82 -75.1588 83 -75.1588 84 -75.1588 85 -75.1159 86 -75.1159 87 -38.7675 88 -38.7675 89 -39.1493 90 -39.1493 91 -38.0597 92 -38.0597 93 -38.9989 94 -38.9989 95 -38.2780 96 -38.2780 97 -38.2780 98 -38.2780 99 -38.5948 100 -38.5949 101 -38.5948 102 -38.5949 103 -38.2565 104 -38.2566 105 -38.2565 106 -38.2566 107 -38.5159 108 -38.5159 109 -38.5159 110 -38.5159 111 -39.1206 112 -39.1206 113 -39.1206 114 -39.1206 115 -38.8131 116 -38.8131 117 -38.8131 118 -38.8131 119 -38.6422 120 -38.6422 121 -38.6422 122 -38.6422 123 -38.5092 124 -38.5092 125 -38.5092 126 -38.5092 127 -38.6169 128 -38.6169 129 -38.7915 130 -38.7915 E-fermi : -0.2849 XC(G=0): -8.5161 alpha+bet : -7.6888 Fermi energy: -0.2848872150 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2530 2.00000 2 -28.2530 2.00000 3 -27.8900 2.00000 4 -27.8899 2.00000 5 -27.8160 2.00000 6 -27.8160 2.00000 7 -27.8099 2.00000 8 -27.8099 2.00000 9 -23.5813 2.00000 10 -23.5728 2.00000 11 -23.5157 2.00000 12 -23.5129 2.00000 13 -23.2748 2.00000 14 -23.2693 2.00000 15 -23.2151 2.00000 16 -23.2107 2.00000 17 -20.1277 2.00000 18 -20.1032 2.00000 19 -20.0663 2.00000 20 -20.0433 2.00000 21 -19.9660 2.00000 22 -19.9464 2.00000 23 -19.9257 2.00000 24 -19.9218 2.00000 25 -19.8841 2.00000 26 -19.8643 2.00000 27 -19.8292 2.00000 28 -19.8276 2.00000 29 -19.7403 2.00000 30 -19.7368 2.00000 31 -19.7111 2.00000 32 -19.6977 2.00000 33 -19.6976 2.00000 34 -19.6848 2.00000 35 -19.6735 2.00000 36 -19.6590 2.00000 37 -19.4407 2.00000 38 -19.4109 2.00000 39 -19.3954 2.00000 40 -19.3906 2.00000 41 -19.3429 2.00000 42 -19.3415 2.00000 43 -19.3248 2.00000 44 -19.3213 2.00000 45 -19.3054 2.00000 46 -19.3013 2.00000 47 -19.2519 2.00000 48 -19.2421 2.00000 49 -19.2190 2.00000 50 -19.1796 2.00000 51 -19.1180 2.00000 52 -19.1007 2.00000 53 -19.0964 2.00000 54 -19.0824 2.00000 55 -19.0391 2.00000 56 -19.0365 2.00000 57 -19.0351 2.00000 58 -19.0188 2.00000 59 -18.9814 2.00000 60 -18.9592 2.00000 61 -18.9241 2.00000 62 -18.8987 2.00000 63 -13.5455 2.00000 64 -13.5442 2.00000 65 -13.0105 2.00000 66 -13.0055 2.00000 67 -12.9310 2.00000 68 -12.9290 2.00000 69 -12.8773 2.00000 70 -12.8745 2.00000 71 -11.7537 2.00000 72 -11.7519 2.00000 73 -11.7514 2.00000 74 -11.7513 2.00000 75 -11.7277 2.00000 76 -11.7275 2.00000 77 -11.4256 2.00000 78 -11.4197 2.00000 79 -11.4004 2.00000 80 -11.3967 2.00000 81 -11.3901 2.00000 82 -11.3901 2.00000 83 -11.3800 2.00000 84 -11.3769 2.00000 85 -11.3561 2.00000 86 -11.3550 2.00000 87 -11.3295 2.00000 88 -11.3253 2.00000 89 -11.3030 2.00000 90 -11.3002 2.00000 91 -11.3000 2.00000 92 -11.2976 2.00000 93 -11.2884 2.00000 94 -11.2858 2.00000 95 -9.6257 2.00000 96 -9.4586 2.00000 97 -9.4185 2.00000 98 -9.2572 2.00000 99 -9.2555 2.00000 100 -9.0249 2.00000 101 -9.0144 2.00000 102 -8.8656 2.00000 103 -8.1742 2.00000 104 -8.0461 2.00000 105 -7.9643 2.00000 106 -7.8944 2.00000 107 -7.8938 2.00000 108 -7.8630 2.00000 109 -7.8200 2.00000 110 -7.7942 2.00000 111 -7.7829 2.00000 112 -7.6899 2.00000 113 -7.6750 2.00000 114 -7.6476 2.00000 115 -7.6358 2.00000 116 -7.6187 2.00000 117 -7.5673 2.00000 118 -7.5380 2.00000 119 -7.4965 2.00000 120 -7.4899 2.00000 121 -7.4268 2.00000 122 -7.3448 2.00000 123 -7.3423 2.00000 124 -7.2365 2.00000 125 -7.1560 2.00000 126 -7.1530 2.00000 127 -7.1246 2.00000 128 -7.0398 2.00000 129 -6.9436 2.00000 130 -6.8996 2.00000 131 -6.8092 2.00000 132 -6.8022 2.00000 133 -6.7692 2.00000 134 -6.7458 2.00000 135 -6.7024 2.00000 136 -6.6672 2.00000 137 -6.5462 2.00000 138 -6.5453 2.00000 139 -6.5408 2.00000 140 -6.4217 2.00000 141 -6.4000 2.00000 142 -6.3938 2.00000 143 -6.2727 2.00000 144 -6.2653 2.00000 145 -6.1096 2.00000 146 -6.1060 2.00000 147 -5.9202 2.00000 148 -5.8802 2.00000 149 -5.5312 2.00000 150 -5.4962 2.00000 151 -5.3583 2.00000 152 -5.3396 2.00000 153 -5.1320 2.00000 154 -5.0802 2.00000 155 -5.0659 2.00000 156 -5.0119 2.00000 157 -5.0076 2.00000 158 -4.8439 2.00000 159 -4.7481 2.00000 160 -4.7320 2.00000 161 -4.7269 2.00000 162 -4.6214 2.00000 163 -4.6117 2.00000 164 -4.5691 2.00000 165 -4.5104 2.00000 166 -4.4816 2.00000 167 -4.3276 2.00000 168 -4.3127 2.00000 169 -3.9727 2.00000 170 -3.8830 2.00000 171 -3.8537 2.00000 172 -3.8202 2.00000 173 -3.7858 2.00000 174 -3.7601 2.00000 175 -3.6820 2.00000 176 -3.6512 2.00000 177 -3.6388 2.00000 178 -3.6052 2.00000 179 -3.5676 2.00000 180 -3.5185 2.00000 181 -3.4281 2.00000 182 -3.4153 2.00000 183 -3.4111 2.00000 184 -3.4010 2.00000 185 -3.3643 2.00000 186 -3.3448 2.00000 187 -3.3229 2.00000 188 -3.2915 2.00000 189 -3.2854 2.00000 190 -3.2624 2.00000 191 -3.2069 2.00000 192 -3.1598 2.00000 193 -3.1437 2.00000 194 -3.1203 2.00000 195 -3.0822 2.00000 196 -3.0117 2.00000 197 -2.9979 2.00000 198 -2.9898 2.00000 199 -2.9680 2.00000 200 -2.9152 2.00000 201 -2.8988 2.00000 202 -2.8300 2.00000 203 -2.7660 2.00000 204 -2.7595 2.00000 205 -2.7488 2.00000 206 -2.7135 2.00000 207 -2.6991 2.00000 208 -2.6864 2.00000 209 -2.5684 2.00000 210 -2.5533 2.00000 211 -2.4658 2.00000 212 -2.4401 2.00000 213 -2.4303 2.00000 214 -2.4216 2.00000 215 -2.3683 2.00000 216 -2.3530 2.00000 217 -2.3498 2.00000 218 -2.2827 2.00000 219 -2.2679 2.00000 220 -2.1954 2.00000 221 -2.1174 2.00000 222 -2.1009 2.00000 223 -2.0993 2.00000 224 -1.9689 2.00000 225 -1.9677 2.00000 226 -1.9540 2.00000 227 -1.9336 2.00000 228 -1.9241 2.00000 229 -1.7150 2.00000 230 -1.7113 2.00000 231 -1.7092 2.00000 232 -1.6892 2.00000 233 -1.6569 2.00000 234 -1.6514 2.00000 235 -1.5997 2.00000 236 -1.5598 2.00000 237 -1.4578 2.00000 238 -1.4547 2.00000 239 -1.4515 2.00000 240 -1.3823 2.00000 241 -1.3498 2.00000 242 -1.3416 2.00000 243 -1.3341 2.00000 244 -1.3293 2.00000 245 -1.2959 2.00000 246 -1.2509 2.00000 247 -1.2493 2.00000 248 -1.2284 2.00000 249 -1.2215 2.00000 250 -1.2052 2.00000 251 -1.1670 2.00000 252 -1.1375 2.00000 253 -1.1270 2.00000 254 -1.1088 2.00000 255 -1.1015 2.00000 256 -1.0898 2.00000 257 -1.0715 2.00000 258 -1.0623 2.00000 259 -1.0404 2.00000 260 -1.0346 2.00000 261 -1.0176 2.00000 262 -1.0159 2.00000 263 -1.0110 2.00000 264 -1.0063 2.00000 265 -0.9934 2.00000 266 -0.9779 2.00000 267 -0.9313 2.00000 268 -0.9255 2.00000 269 -0.9010 2.00000 270 -0.8773 2.00000 271 -0.8382 2.00000 272 -0.8372 2.00000 273 -0.8305 2.00000 274 -0.8007 2.00000 275 -0.7270 2.00000 276 -0.7246 2.00000 277 -0.7226 2.00000 278 -0.7216 2.00000 279 -0.5302 2.00000 280 -0.5192 2.00000 281 4.4201 0.00000 282 5.5508 0.00000 283 5.7312 0.00000 284 6.0322 0.00000 285 6.1511 0.00000 286 6.3190 0.00000 287 6.3797 0.00000 288 6.4408 0.00000 289 6.5875 0.00000 290 6.6778 0.00000 291 6.7940 0.00000 292 6.8758 0.00000 293 6.9505 0.00000 294 6.9693 0.00000 295 7.1129 0.00000 296 7.1370 0.00000 297 7.1634 0.00000 298 7.2159 0.00000 299 7.3678 0.00000 300 7.4363 0.00000 301 7.4435 0.00000 302 7.4575 0.00000 303 7.5371 0.00000 304 7.5396 0.00000 305 7.5564 0.00000 306 7.5910 0.00000 307 7.5913 0.00000 308 7.6878 0.00000 309 7.7273 0.00000 310 7.7481 0.00000 311 7.7879 0.00000 312 7.7916 0.00000 313 7.8094 0.00000 314 7.8975 0.00000 315 7.9008 0.00000 316 7.9075 0.00000 317 7.9580 0.00000 318 7.9609 0.00000 319 7.9893 0.00000 320 8.0289 0.00000 321 8.0350 0.00000 322 8.0762 0.00000 323 8.1102 0.00000 324 8.1805 0.00000 325 8.2227 0.00000 326 8.2274 0.00000 327 8.2323 0.00000 328 8.2523 0.00000 329 8.3296 0.00000 330 8.3659 0.00000 331 8.4113 0.00000 332 8.4576 0.00000 333 8.4592 0.00000 334 8.4720 0.00000 335 8.4878 0.00000 336 8.5425 0.00000 337 8.5525 0.00000 338 8.5706 0.00000 339 8.6700 0.00000 340 8.6921 0.00000 341 8.6923 0.00000 342 8.7193 0.00000 343 8.7309 0.00000 344 8.7538 0.00000 345 8.7750 0.00000 346 8.8205 0.00000 347 8.8576 0.00000 348 8.8954 0.00000 349 8.9182 0.00000 350 8.9969 0.00000 351 9.0001 0.00000 352 9.0039 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2530 2.00000 2 -28.2530 2.00000 3 -27.8899 2.00000 4 -27.8899 2.00000 5 -27.8160 2.00000 6 -27.8160 2.00000 7 -27.8099 2.00000 8 -27.8099 2.00000 9 -23.5806 2.00000 10 -23.5735 2.00000 11 -23.5164 2.00000 12 -23.5121 2.00000 13 -23.2752 2.00000 14 -23.2688 2.00000 15 -23.2147 2.00000 16 -23.2112 2.00000 17 -20.1275 2.00000 18 -20.1027 2.00000 19 -20.0665 2.00000 20 -20.0443 2.00000 21 -19.9643 2.00000 22 -19.9453 2.00000 23 -19.9253 2.00000 24 -19.9236 2.00000 25 -19.8846 2.00000 26 -19.8644 2.00000 27 -19.8292 2.00000 28 -19.8283 2.00000 29 -19.7387 2.00000 30 -19.7382 2.00000 31 -19.7145 2.00000 32 -19.6983 2.00000 33 -19.6926 2.00000 34 -19.6822 2.00000 35 -19.6777 2.00000 36 -19.6582 2.00000 37 -19.4387 2.00000 38 -19.4111 2.00000 39 -19.3972 2.00000 40 -19.3915 2.00000 41 -19.3471 2.00000 42 -19.3377 2.00000 43 -19.3241 2.00000 44 -19.3223 2.00000 45 -19.3056 2.00000 46 -19.2988 2.00000 47 -19.2587 2.00000 48 -19.2382 2.00000 49 -19.2119 2.00000 50 -19.1848 2.00000 51 -19.1172 2.00000 52 -19.1009 2.00000 53 -19.0962 2.00000 54 -19.0832 2.00000 55 -19.0389 2.00000 56 -19.0367 2.00000 57 -19.0356 2.00000 58 -19.0181 2.00000 59 -18.9815 2.00000 60 -18.9590 2.00000 61 -18.9241 2.00000 62 -18.8989 2.00000 63 -13.5448 2.00000 64 -13.5448 2.00000 65 -13.0083 2.00000 66 -13.0078 2.00000 67 -12.9302 2.00000 68 -12.9299 2.00000 69 -12.8759 2.00000 70 -12.8755 2.00000 71 -11.7531 2.00000 72 -11.7525 2.00000 73 -11.7515 2.00000 74 -11.7512 2.00000 75 -11.7277 2.00000 76 -11.7276 2.00000 77 -11.4233 2.00000 78 -11.4231 2.00000 79 -11.3992 2.00000 80 -11.3991 2.00000 81 -11.3876 2.00000 82 -11.3872 2.00000 83 -11.3809 2.00000 84 -11.3801 2.00000 85 -11.3553 2.00000 86 -11.3553 2.00000 87 -11.3273 2.00000 88 -11.3273 2.00000 89 -11.3017 2.00000 90 -11.3013 2.00000 91 -11.2994 2.00000 92 -11.2992 2.00000 93 -11.2869 2.00000 94 -11.2869 2.00000 95 -9.6148 2.00000 96 -9.4864 2.00000 97 -9.4047 2.00000 98 -9.2877 2.00000 99 -9.1984 2.00000 100 -9.0747 2.00000 101 -8.9856 2.00000 102 -8.8700 2.00000 103 -8.1654 2.00000 104 -8.0479 2.00000 105 -7.9954 2.00000 106 -7.8940 2.00000 107 -7.8733 2.00000 108 -7.8596 2.00000 109 -7.8133 2.00000 110 -7.8120 2.00000 111 -7.7413 2.00000 112 -7.7399 2.00000 113 -7.6519 2.00000 114 -7.6472 2.00000 115 -7.6169 2.00000 116 -7.6083 2.00000 117 -7.5677 2.00000 118 -7.5644 2.00000 119 -7.4942 2.00000 120 -7.4858 2.00000 121 -7.4164 2.00000 122 -7.3593 2.00000 123 -7.3081 2.00000 124 -7.2502 2.00000 125 -7.1737 2.00000 126 -7.1508 2.00000 127 -7.1286 2.00000 128 -7.1186 2.00000 129 -6.8881 2.00000 130 -6.8720 2.00000 131 -6.8332 2.00000 132 -6.8026 2.00000 133 -6.7626 2.00000 134 -6.7116 2.00000 135 -6.7028 2.00000 136 -6.6642 2.00000 137 -6.5914 2.00000 138 -6.5509 2.00000 139 -6.5240 2.00000 140 -6.4184 2.00000 141 -6.4074 2.00000 142 -6.3917 2.00000 143 -6.2689 2.00000 144 -6.2669 2.00000 145 -6.1160 2.00000 146 -6.0975 2.00000 147 -5.9124 2.00000 148 -5.8886 2.00000 149 -5.5201 2.00000 150 -5.5036 2.00000 151 -5.3779 2.00000 152 -5.3362 2.00000 153 -5.1093 2.00000 154 -5.0937 2.00000 155 -5.0705 2.00000 156 -5.0191 2.00000 157 -4.9339 2.00000 158 -4.9021 2.00000 159 -4.7532 2.00000 160 -4.7465 2.00000 161 -4.6627 2.00000 162 -4.6416 2.00000 163 -4.6023 2.00000 164 -4.5850 2.00000 165 -4.5097 2.00000 166 -4.5005 2.00000 167 -4.3351 2.00000 168 -4.3092 2.00000 169 -3.9825 2.00000 170 -3.8968 2.00000 171 -3.8338 2.00000 172 -3.8176 2.00000 173 -3.7823 2.00000 174 -3.7550 2.00000 175 -3.6989 2.00000 176 -3.6875 2.00000 177 -3.6048 2.00000 178 -3.5991 2.00000 179 -3.5728 2.00000 180 -3.5390 2.00000 181 -3.4212 2.00000 182 -3.4198 2.00000 183 -3.3968 2.00000 184 -3.3872 2.00000 185 -3.3457 2.00000 186 -3.3435 2.00000 187 -3.3246 2.00000 188 -3.3162 2.00000 189 -3.2767 2.00000 190 -3.2594 2.00000 191 -3.2158 2.00000 192 -3.1426 2.00000 193 -3.1357 2.00000 194 -3.1092 2.00000 195 -3.0816 2.00000 196 -3.0456 2.00000 197 -3.0409 2.00000 198 -2.9924 2.00000 199 -2.9479 2.00000 200 -2.8916 2.00000 201 -2.8666 2.00000 202 -2.8543 2.00000 203 -2.7553 2.00000 204 -2.7548 2.00000 205 -2.7326 2.00000 206 -2.7182 2.00000 207 -2.7059 2.00000 208 -2.6903 2.00000 209 -2.5782 2.00000 210 -2.5460 2.00000 211 -2.4567 2.00000 212 -2.4539 2.00000 213 -2.4077 2.00000 214 -2.4076 2.00000 215 -2.3648 2.00000 216 -2.3630 2.00000 217 -2.3566 2.00000 218 -2.3203 2.00000 219 -2.2722 2.00000 220 -2.1743 2.00000 221 -2.1175 2.00000 222 -2.1051 2.00000 223 -2.0898 2.00000 224 -1.9777 2.00000 225 -1.9724 2.00000 226 -1.9460 2.00000 227 -1.9438 2.00000 228 -1.9279 2.00000 229 -1.7114 2.00000 230 -1.7088 2.00000 231 -1.6971 2.00000 232 -1.6811 2.00000 233 -1.6732 2.00000 234 -1.6295 2.00000 235 -1.5841 2.00000 236 -1.5804 2.00000 237 -1.4730 2.00000 238 -1.4711 2.00000 239 -1.4347 2.00000 240 -1.3725 2.00000 241 -1.3718 2.00000 242 -1.3466 2.00000 243 -1.3191 2.00000 244 -1.3152 2.00000 245 -1.2886 2.00000 246 -1.2647 2.00000 247 -1.2540 2.00000 248 -1.2453 2.00000 249 -1.2171 2.00000 250 -1.1850 2.00000 251 -1.1745 2.00000 252 -1.1400 2.00000 253 -1.1354 2.00000 254 -1.1316 2.00000 255 -1.1003 2.00000 256 -1.0946 2.00000 257 -1.0861 2.00000 258 -1.0459 2.00000 259 -1.0374 2.00000 260 -1.0262 2.00000 261 -1.0168 2.00000 262 -1.0053 2.00000 263 -0.9977 2.00000 264 -0.9959 2.00000 265 -0.9711 2.00000 266 -0.9574 2.00000 267 -0.9486 2.00000 268 -0.9318 2.00000 269 -0.9133 2.00000 270 -0.8877 2.00000 271 -0.8689 2.00000 272 -0.8374 2.00000 273 -0.8344 2.00000 274 -0.7965 2.00000 275 -0.7426 2.00000 276 -0.7343 2.00000 277 -0.7220 2.00000 278 -0.6733 2.00000 279 -0.5393 2.00000 280 -0.5277 2.00000 281 4.7683 0.00000 282 4.9313 0.00000 283 5.8459 0.00000 284 5.9134 0.00000 285 6.1791 0.00000 286 6.3677 0.00000 287 6.3931 0.00000 288 6.5038 0.00000 289 6.6446 0.00000 290 6.7648 0.00000 291 6.8779 0.00000 292 6.9740 0.00000 293 7.0119 0.00000 294 7.0378 0.00000 295 7.0562 0.00000 296 7.1857 0.00000 297 7.1917 0.00000 298 7.2980 0.00000 299 7.3090 0.00000 300 7.3222 0.00000 301 7.3901 0.00000 302 7.4038 0.00000 303 7.5015 0.00000 304 7.5570 0.00000 305 7.5719 0.00000 306 7.6061 0.00000 307 7.6486 0.00000 308 7.6539 0.00000 309 7.6722 0.00000 310 7.7287 0.00000 311 7.7516 0.00000 312 7.7726 0.00000 313 7.7944 0.00000 314 7.8143 0.00000 315 7.8490 0.00000 316 7.9008 0.00000 317 7.9193 0.00000 318 7.9711 0.00000 319 7.9986 0.00000 320 8.0267 0.00000 321 8.0540 0.00000 322 8.1088 0.00000 323 8.1125 0.00000 324 8.1639 0.00000 325 8.2274 0.00000 326 8.2274 0.00000 327 8.2520 0.00000 328 8.2726 0.00000 329 8.3290 0.00000 330 8.3369 0.00000 331 8.3478 0.00000 332 8.3997 0.00000 333 8.4378 0.00000 334 8.4799 0.00000 335 8.5193 0.00000 336 8.5656 0.00000 337 8.5667 0.00000 338 8.6091 0.00000 339 8.6359 0.00000 340 8.6967 0.00000 341 8.7137 0.00000 342 8.7153 0.00000 343 8.7283 0.00000 344 8.7631 0.00000 345 8.7851 0.00000 346 8.8153 0.00000 347 8.8882 0.00000 348 8.9138 0.00000 349 8.9260 0.00000 350 8.9566 0.00000 351 8.9794 0.00000 352 9.0254 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2530 2.00000 2 -28.2530 2.00000 3 -27.8900 2.00000 4 -27.8899 2.00000 5 -27.8160 2.00000 6 -27.8160 2.00000 7 -27.8099 2.00000 8 -27.8099 2.00000 9 -23.5799 2.00000 10 -23.5742 2.00000 11 -23.5172 2.00000 12 -23.5113 2.00000 13 -23.2756 2.00000 14 -23.2684 2.00000 15 -23.2143 2.00000 16 -23.2116 2.00000 17 -20.1278 2.00000 18 -20.1029 2.00000 19 -20.0661 2.00000 20 -20.0436 2.00000 21 -19.9630 2.00000 22 -19.9461 2.00000 23 -19.9257 2.00000 24 -19.9242 2.00000 25 -19.8853 2.00000 26 -19.8636 2.00000 27 -19.8312 2.00000 28 -19.8270 2.00000 29 -19.7396 2.00000 30 -19.7368 2.00000 31 -19.7169 2.00000 32 -19.6972 2.00000 33 -19.6868 2.00000 34 -19.6848 2.00000 35 -19.6805 2.00000 36 -19.6572 2.00000 37 -19.4367 2.00000 38 -19.4113 2.00000 39 -19.3989 2.00000 40 -19.3920 2.00000 41 -19.3515 2.00000 42 -19.3341 2.00000 43 -19.3256 2.00000 44 -19.3200 2.00000 45 -19.3060 2.00000 46 -19.2972 2.00000 47 -19.2649 2.00000 48 -19.2310 2.00000 49 -19.2077 2.00000 50 -19.1907 2.00000 51 -19.1180 2.00000 52 -19.1007 2.00000 53 -19.0960 2.00000 54 -19.0829 2.00000 55 -19.0387 2.00000 56 -19.0369 2.00000 57 -19.0362 2.00000 58 -19.0172 2.00000 59 -18.9815 2.00000 60 -18.9589 2.00000 61 -18.9241 2.00000 62 -18.8990 2.00000 63 -13.5454 2.00000 64 -13.5442 2.00000 65 -13.0102 2.00000 66 -13.0060 2.00000 67 -12.9306 2.00000 68 -12.9292 2.00000 69 -12.8776 2.00000 70 -12.8740 2.00000 71 -11.7530 2.00000 72 -11.7525 2.00000 73 -11.7518 2.00000 74 -11.7511 2.00000 75 -11.7278 2.00000 76 -11.7274 2.00000 77 -11.4254 2.00000 78 -11.4200 2.00000 79 -11.4007 2.00000 80 -11.3964 2.00000 81 -11.3907 2.00000 82 -11.3896 2.00000 83 -11.3795 2.00000 84 -11.3778 2.00000 85 -11.3558 2.00000 86 -11.3558 2.00000 87 -11.3297 2.00000 88 -11.3250 2.00000 89 -11.3033 2.00000 90 -11.3008 2.00000 91 -11.2996 2.00000 92 -11.2972 2.00000 93 -11.2884 2.00000 94 -11.2858 2.00000 95 -9.6251 2.00000 96 -9.4535 2.00000 97 -9.4106 2.00000 98 -9.2690 2.00000 99 -9.2331 2.00000 100 -9.0587 2.00000 101 -9.0453 2.00000 102 -8.8216 2.00000 103 -8.1669 2.00000 104 -8.0536 2.00000 105 -7.9794 2.00000 106 -7.9087 2.00000 107 -7.8881 2.00000 108 -7.8576 2.00000 109 -7.8173 2.00000 110 -7.8007 2.00000 111 -7.7879 2.00000 112 -7.6559 2.00000 113 -7.6551 2.00000 114 -7.6546 2.00000 115 -7.6293 2.00000 116 -7.6184 2.00000 117 -7.5591 2.00000 118 -7.5492 2.00000 119 -7.4995 2.00000 120 -7.4688 2.00000 121 -7.4124 2.00000 122 -7.3857 2.00000 123 -7.3521 2.00000 124 -7.2553 2.00000 125 -7.1467 2.00000 126 -7.1430 2.00000 127 -7.1303 2.00000 128 -7.0576 2.00000 129 -6.9805 2.00000 130 -6.9080 2.00000 131 -6.7722 2.00000 132 -6.7719 2.00000 133 -6.7706 2.00000 134 -6.7162 2.00000 135 -6.6845 2.00000 136 -6.6792 2.00000 137 -6.6006 2.00000 138 -6.5566 2.00000 139 -6.5292 2.00000 140 -6.4119 2.00000 141 -6.4075 2.00000 142 -6.3847 2.00000 143 -6.2771 2.00000 144 -6.2614 2.00000 145 -6.1253 2.00000 146 -6.0863 2.00000 147 -5.9046 2.00000 148 -5.8970 2.00000 149 -5.5531 2.00000 150 -5.4520 2.00000 151 -5.3987 2.00000 152 -5.3331 2.00000 153 -5.1292 2.00000 154 -5.1014 2.00000 155 -5.0294 2.00000 156 -5.0243 2.00000 157 -4.9602 2.00000 158 -4.8552 2.00000 159 -4.7951 2.00000 160 -4.7392 2.00000 161 -4.6702 2.00000 162 -4.6344 2.00000 163 -4.6204 2.00000 164 -4.5451 2.00000 165 -4.5218 2.00000 166 -4.5086 2.00000 167 -4.3392 2.00000 168 -4.3068 2.00000 169 -3.9977 2.00000 170 -3.8760 2.00000 171 -3.8543 2.00000 172 -3.8151 2.00000 173 -3.7790 2.00000 174 -3.7714 2.00000 175 -3.6789 2.00000 176 -3.6540 2.00000 177 -3.6356 2.00000 178 -3.5876 2.00000 179 -3.5618 2.00000 180 -3.5540 2.00000 181 -3.4515 2.00000 182 -3.4203 2.00000 183 -3.3964 2.00000 184 -3.3862 2.00000 185 -3.3571 2.00000 186 -3.3330 2.00000 187 -3.3193 2.00000 188 -3.3053 2.00000 189 -3.2686 2.00000 190 -3.2536 2.00000 191 -3.2165 2.00000 192 -3.1742 2.00000 193 -3.1467 2.00000 194 -3.0983 2.00000 195 -3.0702 2.00000 196 -3.0361 2.00000 197 -3.0191 2.00000 198 -2.9710 2.00000 199 -2.9633 2.00000 200 -2.8863 2.00000 201 -2.8802 2.00000 202 -2.8258 2.00000 203 -2.7648 2.00000 204 -2.7555 2.00000 205 -2.7536 2.00000 206 -2.7182 2.00000 207 -2.7094 2.00000 208 -2.6767 2.00000 209 -2.5906 2.00000 210 -2.5389 2.00000 211 -2.4806 2.00000 212 -2.4468 2.00000 213 -2.3970 2.00000 214 -2.3970 2.00000 215 -2.3784 2.00000 216 -2.3660 2.00000 217 -2.3588 2.00000 218 -2.2682 2.00000 219 -2.2603 2.00000 220 -2.2112 2.00000 221 -2.1154 2.00000 222 -2.1025 2.00000 223 -2.0934 2.00000 224 -1.9841 2.00000 225 -1.9812 2.00000 226 -1.9662 2.00000 227 -1.9375 2.00000 228 -1.9231 2.00000 229 -1.7093 2.00000 230 -1.7013 2.00000 231 -1.7006 2.00000 232 -1.6834 2.00000 233 -1.6754 2.00000 234 -1.6289 2.00000 235 -1.5799 2.00000 236 -1.5778 2.00000 237 -1.4678 2.00000 238 -1.4645 2.00000 239 -1.4504 2.00000 240 -1.3988 2.00000 241 -1.3761 2.00000 242 -1.3308 2.00000 243 -1.3246 2.00000 244 -1.3239 2.00000 245 -1.2915 2.00000 246 -1.2743 2.00000 247 -1.2309 2.00000 248 -1.2244 2.00000 249 -1.2231 2.00000 250 -1.1888 2.00000 251 -1.1715 2.00000 252 -1.1468 2.00000 253 -1.1444 2.00000 254 -1.1215 2.00000 255 -1.0961 2.00000 256 -1.0737 2.00000 257 -1.0730 2.00000 258 -1.0668 2.00000 259 -1.0420 2.00000 260 -1.0415 2.00000 261 -1.0321 2.00000 262 -1.0274 2.00000 263 -0.9826 2.00000 264 -0.9765 2.00000 265 -0.9731 2.00000 266 -0.9528 2.00000 267 -0.9521 2.00000 268 -0.9153 2.00000 269 -0.8982 2.00000 270 -0.8844 2.00000 271 -0.8763 2.00000 272 -0.8571 2.00000 273 -0.8360 2.00000 274 -0.7971 2.00000 275 -0.7421 2.00000 276 -0.7366 2.00000 277 -0.7206 2.00000 278 -0.6825 2.00000 279 -0.5363 2.00000 280 -0.5201 2.00000 281 4.9562 0.00000 282 5.1270 0.00000 283 5.2070 0.00000 284 5.7233 0.00000 285 6.3059 0.00000 286 6.3794 0.00000 287 6.5928 0.00000 288 6.6642 0.00000 289 6.7404 0.00000 290 6.8458 0.00000 291 6.8596 0.00000 292 6.8884 0.00000 293 7.0084 0.00000 294 7.1187 0.00000 295 7.1300 0.00000 296 7.1379 0.00000 297 7.1693 0.00000 298 7.2482 0.00000 299 7.2604 0.00000 300 7.3085 0.00000 301 7.3622 0.00000 302 7.4955 0.00000 303 7.5232 0.00000 304 7.5410 0.00000 305 7.6008 0.00000 306 7.6252 0.00000 307 7.6351 0.00000 308 7.6709 0.00000 309 7.6852 0.00000 310 7.6919 0.00000 311 7.7685 0.00000 312 7.7767 0.00000 313 7.7827 0.00000 314 7.8324 0.00000 315 7.8328 0.00000 316 7.8753 0.00000 317 7.9120 0.00000 318 7.9121 0.00000 319 7.9171 0.00000 320 8.0204 0.00000 321 8.0242 0.00000 322 8.0586 0.00000 323 8.1640 0.00000 324 8.2075 0.00000 325 8.2078 0.00000 326 8.2308 0.00000 327 8.2471 0.00000 328 8.2606 0.00000 329 8.3642 0.00000 330 8.3812 0.00000 331 8.4005 0.00000 332 8.4479 0.00000 333 8.4745 0.00000 334 8.5027 0.00000 335 8.5044 0.00000 336 8.5119 0.00000 337 8.5531 0.00000 338 8.5587 0.00000 339 8.6128 0.00000 340 8.6202 0.00000 341 8.6660 0.00000 342 8.6683 0.00000 343 8.7028 0.00000 344 8.8009 0.00000 345 8.8043 0.00000 346 8.8093 0.00000 347 8.8332 0.00000 348 8.8364 0.00000 349 8.8768 0.00000 350 8.9611 0.00000 351 8.9775 0.00000 352 8.9892 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2530 2.00000 2 -28.2530 2.00000 3 -27.8900 2.00000 4 -27.8899 2.00000 5 -27.8160 2.00000 6 -27.8160 2.00000 7 -27.8099 2.00000 8 -27.8099 2.00000 9 -23.5811 2.00000 10 -23.5725 2.00000 11 -23.5156 2.00000 12 -23.5128 2.00000 13 -23.2751 2.00000 14 -23.2696 2.00000 15 -23.2153 2.00000 16 -23.2109 2.00000 17 -20.1327 2.00000 18 -20.0995 2.00000 19 -20.0798 2.00000 20 -20.0300 2.00000 21 -19.9624 2.00000 22 -19.9510 2.00000 23 -19.9219 2.00000 24 -19.9204 2.00000 25 -19.8776 2.00000 26 -19.8707 2.00000 27 -19.8291 2.00000 28 -19.8259 2.00000 29 -19.7397 2.00000 30 -19.7366 2.00000 31 -19.7162 2.00000 32 -19.7049 2.00000 33 -19.6961 2.00000 34 -19.6846 2.00000 35 -19.6786 2.00000 36 -19.6473 2.00000 37 -19.4350 2.00000 38 -19.4129 2.00000 39 -19.3945 2.00000 40 -19.3905 2.00000 41 -19.3432 2.00000 42 -19.3416 2.00000 43 -19.3252 2.00000 44 -19.3223 2.00000 45 -19.3043 2.00000 46 -19.2957 2.00000 47 -19.2525 2.00000 48 -19.2398 2.00000 49 -19.2221 2.00000 50 -19.1826 2.00000 51 -19.1165 2.00000 52 -19.1034 2.00000 53 -19.0978 2.00000 54 -19.0831 2.00000 55 -19.0401 2.00000 56 -19.0397 2.00000 57 -19.0352 2.00000 58 -19.0186 2.00000 59 -18.9809 2.00000 60 -18.9586 2.00000 61 -18.9242 2.00000 62 -18.8989 2.00000 63 -13.5475 2.00000 64 -13.5470 2.00000 65 -13.0121 2.00000 66 -13.0072 2.00000 67 -12.9232 2.00000 68 -12.9223 2.00000 69 -12.8778 2.00000 70 -12.8734 2.00000 71 -11.7537 2.00000 72 -11.7524 2.00000 73 -11.7522 2.00000 74 -11.7518 2.00000 75 -11.7299 2.00000 76 -11.7293 2.00000 77 -11.4260 2.00000 78 -11.4202 2.00000 79 -11.4006 2.00000 80 -11.3973 2.00000 81 -11.3907 2.00000 82 -11.3900 2.00000 83 -11.3807 2.00000 84 -11.3777 2.00000 85 -11.3560 2.00000 86 -11.3550 2.00000 87 -11.3298 2.00000 88 -11.3252 2.00000 89 -11.3022 2.00000 90 -11.3011 2.00000 91 -11.3003 2.00000 92 -11.2978 2.00000 93 -11.2887 2.00000 94 -11.2857 2.00000 95 -9.5842 2.00000 96 -9.4010 2.00000 97 -9.3754 2.00000 98 -9.2923 2.00000 99 -9.2081 2.00000 100 -9.0951 2.00000 101 -9.0778 2.00000 102 -8.9207 2.00000 103 -8.1289 2.00000 104 -8.1086 2.00000 105 -8.0367 2.00000 106 -7.8920 2.00000 107 -7.8810 2.00000 108 -7.8660 2.00000 109 -7.8196 2.00000 110 -7.7906 2.00000 111 -7.7646 2.00000 112 -7.6964 2.00000 113 -7.6840 2.00000 114 -7.6467 2.00000 115 -7.6249 2.00000 116 -7.5866 2.00000 117 -7.5848 2.00000 118 -7.5300 2.00000 119 -7.4812 2.00000 120 -7.4774 2.00000 121 -7.4488 2.00000 122 -7.3414 2.00000 123 -7.3279 2.00000 124 -7.2474 2.00000 125 -7.2258 2.00000 126 -7.1355 2.00000 127 -7.0548 2.00000 128 -7.0348 2.00000 129 -6.8925 2.00000 130 -6.8909 2.00000 131 -6.8378 2.00000 132 -6.8049 2.00000 133 -6.7341 2.00000 134 -6.7289 2.00000 135 -6.7033 2.00000 136 -6.6716 2.00000 137 -6.5603 2.00000 138 -6.5229 2.00000 139 -6.4898 2.00000 140 -6.4597 2.00000 141 -6.4439 2.00000 142 -6.3308 2.00000 143 -6.3263 2.00000 144 -6.2992 2.00000 145 -6.1118 2.00000 146 -6.1003 2.00000 147 -5.9160 2.00000 148 -5.8775 2.00000 149 -5.5375 2.00000 150 -5.4718 2.00000 151 -5.3404 2.00000 152 -5.3203 2.00000 153 -5.1607 2.00000 154 -5.0877 2.00000 155 -5.0462 2.00000 156 -5.0201 2.00000 157 -4.9917 2.00000 158 -4.8394 2.00000 159 -4.7573 2.00000 160 -4.7228 2.00000 161 -4.7091 2.00000 162 -4.6727 2.00000 163 -4.6352 2.00000 164 -4.5390 2.00000 165 -4.4859 2.00000 166 -4.4507 2.00000 167 -4.4180 2.00000 168 -4.3895 2.00000 169 -3.9573 2.00000 170 -3.9402 2.00000 171 -3.8894 2.00000 172 -3.7892 2.00000 173 -3.7570 2.00000 174 -3.7355 2.00000 175 -3.6522 2.00000 176 -3.6369 2.00000 177 -3.5595 2.00000 178 -3.4955 2.00000 179 -3.4897 2.00000 180 -3.4764 2.00000 181 -3.4668 2.00000 182 -3.4021 2.00000 183 -3.3705 2.00000 184 -3.3691 2.00000 185 -3.3463 2.00000 186 -3.3408 2.00000 187 -3.3028 2.00000 188 -3.2896 2.00000 189 -3.2878 2.00000 190 -3.2465 2.00000 191 -3.2297 2.00000 192 -3.2092 2.00000 193 -3.1832 2.00000 194 -3.1244 2.00000 195 -3.1046 2.00000 196 -3.0714 2.00000 197 -3.0424 2.00000 198 -3.0327 2.00000 199 -2.9706 2.00000 200 -2.9414 2.00000 201 -2.9022 2.00000 202 -2.8247 2.00000 203 -2.8124 2.00000 204 -2.8000 2.00000 205 -2.7835 2.00000 206 -2.7773 2.00000 207 -2.7081 2.00000 208 -2.6950 2.00000 209 -2.5657 2.00000 210 -2.5496 2.00000 211 -2.4728 2.00000 212 -2.4330 2.00000 213 -2.4154 2.00000 214 -2.4029 2.00000 215 -2.3668 2.00000 216 -2.3646 2.00000 217 -2.3228 2.00000 218 -2.2058 2.00000 219 -2.2042 2.00000 220 -2.1762 2.00000 221 -2.1160 2.00000 222 -2.1145 2.00000 223 -2.0542 2.00000 224 -1.9773 2.00000 225 -1.9595 2.00000 226 -1.9576 2.00000 227 -1.9558 2.00000 228 -1.9421 2.00000 229 -1.6968 2.00000 230 -1.6849 2.00000 231 -1.6825 2.00000 232 -1.6785 2.00000 233 -1.6648 2.00000 234 -1.6554 2.00000 235 -1.6025 2.00000 236 -1.5906 2.00000 237 -1.4919 2.00000 238 -1.4587 2.00000 239 -1.4459 2.00000 240 -1.3787 2.00000 241 -1.3589 2.00000 242 -1.3345 2.00000 243 -1.3300 2.00000 244 -1.3154 2.00000 245 -1.2930 2.00000 246 -1.2709 2.00000 247 -1.2374 2.00000 248 -1.2305 2.00000 249 -1.2133 2.00000 250 -1.1759 2.00000 251 -1.1718 2.00000 252 -1.1374 2.00000 253 -1.1307 2.00000 254 -1.1173 2.00000 255 -1.1058 2.00000 256 -1.0917 2.00000 257 -1.0770 2.00000 258 -1.0711 2.00000 259 -1.0689 2.00000 260 -1.0326 2.00000 261 -1.0277 2.00000 262 -1.0269 2.00000 263 -0.9950 2.00000 264 -0.9931 2.00000 265 -0.9918 2.00000 266 -0.9835 2.00000 267 -0.9390 2.00000 268 -0.9313 2.00000 269 -0.9295 2.00000 270 -0.8861 2.00000 271 -0.8735 2.00000 272 -0.8376 2.00000 273 -0.8311 2.00000 274 -0.8302 2.00000 275 -0.7529 2.00000 276 -0.7316 2.00000 277 -0.7226 2.00000 278 -0.7172 2.00000 279 -0.5339 2.00000 280 -0.5121 2.00000 281 4.9796 0.00000 282 5.2063 0.00000 283 5.9505 0.00000 284 5.9792 0.00000 285 6.0702 0.00000 286 6.1844 0.00000 287 6.3105 0.00000 288 6.5298 0.00000 289 6.5313 0.00000 290 6.5978 0.00000 291 6.7949 0.00000 292 6.8177 0.00000 293 6.8516 0.00000 294 6.9252 0.00000 295 7.0603 0.00000 296 7.0968 0.00000 297 7.1365 0.00000 298 7.1897 0.00000 299 7.1914 0.00000 300 7.3426 0.00000 301 7.3721 0.00000 302 7.4245 0.00000 303 7.4753 0.00000 304 7.5359 0.00000 305 7.5836 0.00000 306 7.6003 0.00000 307 7.6418 0.00000 308 7.6481 0.00000 309 7.7380 0.00000 310 7.8082 0.00000 311 7.8111 0.00000 312 7.8344 0.00000 313 7.8368 0.00000 314 7.8505 0.00000 315 7.8753 0.00000 316 7.9175 0.00000 317 7.9876 0.00000 318 8.0359 0.00000 319 8.0466 0.00000 320 8.0767 0.00000 321 8.1263 0.00000 322 8.1545 0.00000 323 8.1733 0.00000 324 8.1808 0.00000 325 8.2765 0.00000 326 8.2837 0.00000 327 8.2842 0.00000 328 8.3437 0.00000 329 8.3524 0.00000 330 8.3599 0.00000 331 8.3648 0.00000 332 8.4859 0.00000 333 8.5202 0.00000 334 8.5229 0.00000 335 8.5506 0.00000 336 8.5858 0.00000 337 8.5879 0.00000 338 8.6424 0.00000 339 8.6476 0.00000 340 8.6694 0.00000 341 8.6811 0.00000 342 8.7217 0.00000 343 8.7272 0.00000 344 8.7500 0.00000 345 8.8389 0.00000 346 8.8564 0.00000 347 8.8588 0.00000 348 8.8856 0.00000 349 8.9135 0.00000 350 8.9196 0.00000 351 8.9900 0.00000 352 8.9967 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2530 2.00000 2 -28.2530 2.00000 3 -27.8899 2.00000 4 -27.8899 2.00000 5 -27.8160 2.00000 6 -27.8160 2.00000 7 -27.8099 2.00000 8 -27.8099 2.00000 9 -23.5804 2.00000 10 -23.5733 2.00000 11 -23.5163 2.00000 12 -23.5120 2.00000 13 -23.2755 2.00000 14 -23.2692 2.00000 15 -23.2149 2.00000 16 -23.2113 2.00000 17 -20.1325 2.00000 18 -20.0995 2.00000 19 -20.0801 2.00000 20 -20.0303 2.00000 21 -19.9607 2.00000 22 -19.9499 2.00000 23 -19.9232 2.00000 24 -19.9226 2.00000 25 -19.8751 2.00000 26 -19.8708 2.00000 27 -19.8285 2.00000 28 -19.8282 2.00000 29 -19.7384 2.00000 30 -19.7382 2.00000 31 -19.7189 2.00000 32 -19.7025 2.00000 33 -19.6942 2.00000 34 -19.6833 2.00000 35 -19.6816 2.00000 36 -19.6467 2.00000 37 -19.4329 2.00000 38 -19.4129 2.00000 39 -19.3967 2.00000 40 -19.3910 2.00000 41 -19.3472 2.00000 42 -19.3377 2.00000 43 -19.3243 2.00000 44 -19.3233 2.00000 45 -19.3042 2.00000 46 -19.2949 2.00000 47 -19.2586 2.00000 48 -19.2352 2.00000 49 -19.2151 2.00000 50 -19.1878 2.00000 51 -19.1172 2.00000 52 -19.1031 2.00000 53 -19.0983 2.00000 54 -19.0825 2.00000 55 -19.0411 2.00000 56 -19.0389 2.00000 57 -19.0356 2.00000 58 -19.0179 2.00000 59 -18.9809 2.00000 60 -18.9585 2.00000 61 -18.9241 2.00000 62 -18.8991 2.00000 63 -13.5473 2.00000 64 -13.5471 2.00000 65 -13.0099 2.00000 66 -13.0095 2.00000 67 -12.9229 2.00000 68 -12.9226 2.00000 69 -12.8755 2.00000 70 -12.8754 2.00000 71 -11.7534 2.00000 72 -11.7529 2.00000 73 -11.7521 2.00000 74 -11.7518 2.00000 75 -11.7296 2.00000 76 -11.7295 2.00000 77 -11.4237 2.00000 78 -11.4236 2.00000 79 -11.3993 2.00000 80 -11.3991 2.00000 81 -11.3882 2.00000 82 -11.3878 2.00000 83 -11.3817 2.00000 84 -11.3809 2.00000 85 -11.3553 2.00000 86 -11.3552 2.00000 87 -11.3274 2.00000 88 -11.3273 2.00000 89 -11.3013 2.00000 90 -11.3010 2.00000 91 -11.2999 2.00000 92 -11.2997 2.00000 93 -11.2871 2.00000 94 -11.2870 2.00000 95 -9.5838 2.00000 96 -9.4008 2.00000 97 -9.3748 2.00000 98 -9.2852 2.00000 99 -9.2096 2.00000 100 -9.1038 2.00000 101 -9.0804 2.00000 102 -8.9157 2.00000 103 -8.1288 2.00000 104 -8.1069 2.00000 105 -8.0387 2.00000 106 -7.8987 2.00000 107 -7.8894 2.00000 108 -7.8439 2.00000 109 -7.8190 2.00000 110 -7.7877 2.00000 111 -7.7546 2.00000 112 -7.7429 2.00000 113 -7.7028 2.00000 114 -7.6149 2.00000 115 -7.6016 2.00000 116 -7.5781 2.00000 117 -7.5759 2.00000 118 -7.5555 2.00000 119 -7.4839 2.00000 120 -7.4677 2.00000 121 -7.4390 2.00000 122 -7.3434 2.00000 123 -7.3401 2.00000 124 -7.2450 2.00000 125 -7.2394 2.00000 126 -7.1270 2.00000 127 -7.0559 2.00000 128 -7.0314 2.00000 129 -6.9108 2.00000 130 -6.8766 2.00000 131 -6.8379 2.00000 132 -6.8134 2.00000 133 -6.7375 2.00000 134 -6.7092 2.00000 135 -6.7090 2.00000 136 -6.6955 2.00000 137 -6.5465 2.00000 138 -6.4950 2.00000 139 -6.4861 2.00000 140 -6.4817 2.00000 141 -6.4408 2.00000 142 -6.3263 2.00000 143 -6.3198 2.00000 144 -6.3169 2.00000 145 -6.1118 2.00000 146 -6.0988 2.00000 147 -5.9064 2.00000 148 -5.8881 2.00000 149 -5.5149 2.00000 150 -5.4813 2.00000 151 -5.3451 2.00000 152 -5.3381 2.00000 153 -5.1246 2.00000 154 -5.1212 2.00000 155 -5.0607 2.00000 156 -5.0211 2.00000 157 -4.9190 2.00000 158 -4.9028 2.00000 159 -4.7300 2.00000 160 -4.7145 2.00000 161 -4.7092 2.00000 162 -4.6866 2.00000 163 -4.5988 2.00000 164 -4.5898 2.00000 165 -4.4854 2.00000 166 -4.4559 2.00000 167 -4.4231 2.00000 168 -4.3849 2.00000 169 -3.9615 2.00000 170 -3.9476 2.00000 171 -3.8793 2.00000 172 -3.7717 2.00000 173 -3.7564 2.00000 174 -3.7447 2.00000 175 -3.6588 2.00000 176 -3.6263 2.00000 177 -3.5451 2.00000 178 -3.5024 2.00000 179 -3.4949 2.00000 180 -3.4883 2.00000 181 -3.4797 2.00000 182 -3.3895 2.00000 183 -3.3792 2.00000 184 -3.3695 2.00000 185 -3.3514 2.00000 186 -3.3211 2.00000 187 -3.3206 2.00000 188 -3.2880 2.00000 189 -3.2652 2.00000 190 -3.2439 2.00000 191 -3.2278 2.00000 192 -3.2029 2.00000 193 -3.1958 2.00000 194 -3.1033 2.00000 195 -3.0946 2.00000 196 -3.0869 2.00000 197 -3.0308 2.00000 198 -3.0225 2.00000 199 -2.9496 2.00000 200 -2.9464 2.00000 201 -2.8965 2.00000 202 -2.8902 2.00000 203 -2.8178 2.00000 204 -2.8033 2.00000 205 -2.7832 2.00000 206 -2.7576 2.00000 207 -2.7128 2.00000 208 -2.7027 2.00000 209 -2.5587 2.00000 210 -2.5297 2.00000 211 -2.4693 2.00000 212 -2.4345 2.00000 213 -2.4130 2.00000 214 -2.4083 2.00000 215 -2.3711 2.00000 216 -2.3513 2.00000 217 -2.3304 2.00000 218 -2.2290 2.00000 219 -2.2159 2.00000 220 -2.1514 2.00000 221 -2.1205 2.00000 222 -2.1077 2.00000 223 -2.0601 2.00000 224 -1.9737 2.00000 225 -1.9736 2.00000 226 -1.9672 2.00000 227 -1.9610 2.00000 228 -1.9352 2.00000 229 -1.7037 2.00000 230 -1.6809 2.00000 231 -1.6714 2.00000 232 -1.6714 2.00000 233 -1.6702 2.00000 234 -1.6491 2.00000 235 -1.6090 2.00000 236 -1.5752 2.00000 237 -1.5013 2.00000 238 -1.4571 2.00000 239 -1.4474 2.00000 240 -1.3794 2.00000 241 -1.3603 2.00000 242 -1.3402 2.00000 243 -1.3254 2.00000 244 -1.3131 2.00000 245 -1.2860 2.00000 246 -1.2728 2.00000 247 -1.2646 2.00000 248 -1.2200 2.00000 249 -1.2023 2.00000 250 -1.1828 2.00000 251 -1.1605 2.00000 252 -1.1561 2.00000 253 -1.1428 2.00000 254 -1.1335 2.00000 255 -1.1220 2.00000 256 -1.0859 2.00000 257 -1.0743 2.00000 258 -1.0478 2.00000 259 -1.0346 2.00000 260 -1.0342 2.00000 261 -1.0086 2.00000 262 -1.0040 2.00000 263 -0.9961 2.00000 264 -0.9928 2.00000 265 -0.9870 2.00000 266 -0.9705 2.00000 267 -0.9687 2.00000 268 -0.9495 2.00000 269 -0.9148 2.00000 270 -0.8942 2.00000 271 -0.8670 2.00000 272 -0.8652 2.00000 273 -0.8319 2.00000 274 -0.8277 2.00000 275 -0.7828 2.00000 276 -0.7411 2.00000 277 -0.7244 2.00000 278 -0.6689 2.00000 279 -0.5358 2.00000 280 -0.5263 2.00000 281 5.1530 0.00000 282 5.4588 0.00000 283 5.5194 0.00000 284 5.6032 0.00000 285 6.1250 0.00000 286 6.1890 0.00000 287 6.3593 0.00000 288 6.4984 0.00000 289 6.5163 0.00000 290 6.6528 0.00000 291 6.8327 0.00000 292 6.8585 0.00000 293 6.9568 0.00000 294 7.0905 0.00000 295 7.1071 0.00000 296 7.1346 0.00000 297 7.1725 0.00000 298 7.2538 0.00000 299 7.2718 0.00000 300 7.2901 0.00000 301 7.3900 0.00000 302 7.4156 0.00000 303 7.4303 0.00000 304 7.5606 0.00000 305 7.5753 0.00000 306 7.5984 0.00000 307 7.6475 0.00000 308 7.6685 0.00000 309 7.6842 0.00000 310 7.7236 0.00000 311 7.7887 0.00000 312 7.8222 0.00000 313 7.8230 0.00000 314 7.8646 0.00000 315 7.9041 0.00000 316 7.9360 0.00000 317 7.9586 0.00000 318 7.9739 0.00000 319 8.0387 0.00000 320 8.0537 0.00000 321 8.0978 0.00000 322 8.1581 0.00000 323 8.1916 0.00000 324 8.1999 0.00000 325 8.2322 0.00000 326 8.2493 0.00000 327 8.2871 0.00000 328 8.2945 0.00000 329 8.3456 0.00000 330 8.3741 0.00000 331 8.4014 0.00000 332 8.4041 0.00000 333 8.4187 0.00000 334 8.4965 0.00000 335 8.5291 0.00000 336 8.5646 0.00000 337 8.5938 0.00000 338 8.6023 0.00000 339 8.6170 0.00000 340 8.6869 0.00000 341 8.7053 0.00000 342 8.7485 0.00000 343 8.7873 0.00000 344 8.8263 0.00000 345 8.8421 0.00000 346 8.8672 0.00000 347 8.9026 0.00000 348 8.9134 0.00000 349 8.9266 0.00000 350 8.9581 0.00000 351 8.9980 0.00000 352 9.0247 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2530 2.00000 2 -28.2530 2.00000 3 -27.8900 2.00000 4 -27.8899 2.00000 5 -27.8160 2.00000 6 -27.8160 2.00000 7 -27.8100 2.00000 8 -27.8099 2.00000 9 -23.5796 2.00000 10 -23.5740 2.00000 11 -23.5171 2.00000 12 -23.5112 2.00000 13 -23.2759 2.00000 14 -23.2687 2.00000 15 -23.2144 2.00000 16 -23.2118 2.00000 17 -20.1327 2.00000 18 -20.0997 2.00000 19 -20.0797 2.00000 20 -20.0295 2.00000 21 -19.9593 2.00000 22 -19.9507 2.00000 23 -19.9274 2.00000 24 -19.9211 2.00000 25 -19.8723 2.00000 26 -19.8710 2.00000 27 -19.8298 2.00000 28 -19.8282 2.00000 29 -19.7399 2.00000 30 -19.7368 2.00000 31 -19.7206 2.00000 32 -19.6994 2.00000 33 -19.6940 2.00000 34 -19.6849 2.00000 35 -19.6823 2.00000 36 -19.6460 2.00000 37 -19.4306 2.00000 38 -19.4130 2.00000 39 -19.3985 2.00000 40 -19.3916 2.00000 41 -19.3517 2.00000 42 -19.3341 2.00000 43 -19.3259 2.00000 44 -19.3212 2.00000 45 -19.3042 2.00000 46 -19.2943 2.00000 47 -19.2644 2.00000 48 -19.2278 2.00000 49 -19.2123 2.00000 50 -19.1917 2.00000 51 -19.1175 2.00000 52 -19.1032 2.00000 53 -19.0987 2.00000 54 -19.0825 2.00000 55 -19.0419 2.00000 56 -19.0379 2.00000 57 -19.0362 2.00000 58 -19.0172 2.00000 59 -18.9809 2.00000 60 -18.9583 2.00000 61 -18.9241 2.00000 62 -18.8993 2.00000 63 -13.5477 2.00000 64 -13.5467 2.00000 65 -13.0118 2.00000 66 -13.0076 2.00000 67 -12.9235 2.00000 68 -12.9218 2.00000 69 -12.8778 2.00000 70 -12.8731 2.00000 71 -11.7543 2.00000 72 -11.7523 2.00000 73 -11.7521 2.00000 74 -11.7516 2.00000 75 -11.7297 2.00000 76 -11.7294 2.00000 77 -11.4259 2.00000 78 -11.4204 2.00000 79 -11.4009 2.00000 80 -11.3970 2.00000 81 -11.3913 2.00000 82 -11.3895 2.00000 83 -11.3801 2.00000 84 -11.3787 2.00000 85 -11.3557 2.00000 86 -11.3557 2.00000 87 -11.3300 2.00000 88 -11.3248 2.00000 89 -11.3024 2.00000 90 -11.3018 2.00000 91 -11.2998 2.00000 92 -11.2975 2.00000 93 -11.2888 2.00000 94 -11.2856 2.00000 95 -9.5832 2.00000 96 -9.4005 2.00000 97 -9.3739 2.00000 98 -9.2775 2.00000 99 -9.2131 2.00000 100 -9.1074 2.00000 101 -9.0872 2.00000 102 -8.9107 2.00000 103 -8.1300 2.00000 104 -8.1058 2.00000 105 -8.0395 2.00000 106 -7.9102 2.00000 107 -7.8757 2.00000 108 -7.8475 2.00000 109 -7.8178 2.00000 110 -7.7916 2.00000 111 -7.7805 2.00000 112 -7.7057 2.00000 113 -7.6869 2.00000 114 -7.6442 2.00000 115 -7.6158 2.00000 116 -7.5754 2.00000 117 -7.5738 2.00000 118 -7.5186 2.00000 119 -7.4858 2.00000 120 -7.4719 2.00000 121 -7.4378 2.00000 122 -7.3626 2.00000 123 -7.3391 2.00000 124 -7.2648 2.00000 125 -7.2228 2.00000 126 -7.1179 2.00000 127 -7.0564 2.00000 128 -7.0186 2.00000 129 -6.9117 2.00000 130 -6.8990 2.00000 131 -6.8299 2.00000 132 -6.7800 2.00000 133 -6.7737 2.00000 134 -6.7634 2.00000 135 -6.6948 2.00000 136 -6.6664 2.00000 137 -6.5258 2.00000 138 -6.4930 2.00000 139 -6.4886 2.00000 140 -6.4842 2.00000 141 -6.4399 2.00000 142 -6.3424 2.00000 143 -6.3254 2.00000 144 -6.2991 2.00000 145 -6.1249 2.00000 146 -6.0822 2.00000 147 -5.9006 2.00000 148 -5.8996 2.00000 149 -5.5333 2.00000 150 -5.4236 2.00000 151 -5.3798 2.00000 152 -5.3351 2.00000 153 -5.1444 2.00000 154 -5.1091 2.00000 155 -5.0630 2.00000 156 -5.0139 2.00000 157 -4.9791 2.00000 158 -4.8351 2.00000 159 -4.7294 2.00000 160 -4.7084 2.00000 161 -4.7074 2.00000 162 -4.6943 2.00000 163 -4.6387 2.00000 164 -4.5712 2.00000 165 -4.4789 2.00000 166 -4.4632 2.00000 167 -4.4201 2.00000 168 -4.3897 2.00000 169 -3.9619 2.00000 170 -3.9403 2.00000 171 -3.8940 2.00000 172 -3.7770 2.00000 173 -3.7652 2.00000 174 -3.7186 2.00000 175 -3.6440 2.00000 176 -3.6139 2.00000 177 -3.5315 2.00000 178 -3.5278 2.00000 179 -3.5097 2.00000 180 -3.4843 2.00000 181 -3.4643 2.00000 182 -3.4240 2.00000 183 -3.3865 2.00000 184 -3.3573 2.00000 185 -3.3199 2.00000 186 -3.3153 2.00000 187 -3.3114 2.00000 188 -3.2775 2.00000 189 -3.2709 2.00000 190 -3.2446 2.00000 191 -3.2420 2.00000 192 -3.1985 2.00000 193 -3.1968 2.00000 194 -3.1261 2.00000 195 -3.1121 2.00000 196 -3.0966 2.00000 197 -3.0270 2.00000 198 -2.9991 2.00000 199 -2.9621 2.00000 200 -2.9326 2.00000 201 -2.8861 2.00000 202 -2.8824 2.00000 203 -2.8319 2.00000 204 -2.8062 2.00000 205 -2.7838 2.00000 206 -2.7383 2.00000 207 -2.7089 2.00000 208 -2.6964 2.00000 209 -2.5945 2.00000 210 -2.5124 2.00000 211 -2.4571 2.00000 212 -2.4527 2.00000 213 -2.4110 2.00000 214 -2.3913 2.00000 215 -2.3802 2.00000 216 -2.3520 2.00000 217 -2.3311 2.00000 218 -2.2263 2.00000 219 -2.1990 2.00000 220 -2.1645 2.00000 221 -2.1295 2.00000 222 -2.1170 2.00000 223 -2.0620 2.00000 224 -1.9996 2.00000 225 -1.9665 2.00000 226 -1.9576 2.00000 227 -1.9544 2.00000 228 -1.9477 2.00000 229 -1.6997 2.00000 230 -1.6876 2.00000 231 -1.6684 2.00000 232 -1.6654 2.00000 233 -1.6601 2.00000 234 -1.6523 2.00000 235 -1.6006 2.00000 236 -1.5735 2.00000 237 -1.4894 2.00000 238 -1.4630 2.00000 239 -1.4440 2.00000 240 -1.4105 2.00000 241 -1.3557 2.00000 242 -1.3465 2.00000 243 -1.3353 2.00000 244 -1.3283 2.00000 245 -1.3096 2.00000 246 -1.2848 2.00000 247 -1.2293 2.00000 248 -1.2281 2.00000 249 -1.1810 2.00000 250 -1.1753 2.00000 251 -1.1747 2.00000 252 -1.1522 2.00000 253 -1.1240 2.00000 254 -1.0921 2.00000 255 -1.0912 2.00000 256 -1.0848 2.00000 257 -1.0758 2.00000 258 -1.0745 2.00000 259 -1.0645 2.00000 260 -1.0464 2.00000 261 -1.0218 2.00000 262 -1.0045 2.00000 263 -1.0001 2.00000 264 -0.9950 2.00000 265 -0.9859 2.00000 266 -0.9651 2.00000 267 -0.9466 2.00000 268 -0.9238 2.00000 269 -0.9156 2.00000 270 -0.8943 2.00000 271 -0.8866 2.00000 272 -0.8646 2.00000 273 -0.8320 2.00000 274 -0.8256 2.00000 275 -0.7949 2.00000 276 -0.7502 2.00000 277 -0.7185 2.00000 278 -0.6771 2.00000 279 -0.5264 2.00000 280 -0.5244 2.00000 281 5.2416 0.00000 282 5.4729 0.00000 283 5.6796 0.00000 284 5.7132 0.00000 285 5.7932 0.00000 286 5.9370 0.00000 287 6.1001 0.00000 288 6.4377 0.00000 289 6.7397 0.00000 290 6.7656 0.00000 291 6.9060 0.00000 292 7.0070 0.00000 293 7.0138 0.00000 294 7.0712 0.00000 295 7.1082 0.00000 296 7.1592 0.00000 297 7.1890 0.00000 298 7.2154 0.00000 299 7.2587 0.00000 300 7.3520 0.00000 301 7.4000 0.00000 302 7.4789 0.00000 303 7.5252 0.00000 304 7.5343 0.00000 305 7.5533 0.00000 306 7.6242 0.00000 307 7.6604 0.00000 308 7.6677 0.00000 309 7.6842 0.00000 310 7.7734 0.00000 311 7.7830 0.00000 312 7.7993 0.00000 313 7.8059 0.00000 314 7.8773 0.00000 315 7.8934 0.00000 316 7.9194 0.00000 317 7.9585 0.00000 318 7.9792 0.00000 319 8.0089 0.00000 320 8.0364 0.00000 321 8.0587 0.00000 322 8.0950 0.00000 323 8.1245 0.00000 324 8.1814 0.00000 325 8.1884 0.00000 326 8.2184 0.00000 327 8.2355 0.00000 328 8.3051 0.00000 329 8.3568 0.00000 330 8.3867 0.00000 331 8.3988 0.00000 332 8.4367 0.00000 333 8.4760 0.00000 334 8.5206 0.00000 335 8.5265 0.00000 336 8.5645 0.00000 337 8.6003 0.00000 338 8.6096 0.00000 339 8.6254 0.00000 340 8.6268 0.00000 341 8.6868 0.00000 342 8.7045 0.00000 343 8.7158 0.00000 344 8.8102 0.00000 345 8.8143 0.00000 346 8.9084 0.00000 347 8.9278 0.00000 348 8.9492 0.00000 349 8.9896 0.00000 350 8.9946 0.00000 351 9.0151 0.00000 352 9.0253 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.709 0.090 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.090 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.797 -0.000 0.000 -16.549 -0.000 0.000 -0.001 -0.001 -0.000 -16.799 0.000 -0.000 -16.551 0.000 -0.001 -0.001 0.000 0.000 -16.798 0.000 0.000 -16.549 -0.000 -0.000 -16.549 -0.000 0.000 -16.297 -0.000 0.000 -0.001 -0.001 -0.000 -16.551 0.000 -0.000 -16.299 0.000 -0.001 -0.001 0.000 0.000 -16.549 0.000 0.000 -16.298 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.014 -0.020 0.000 0.014 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.071 0.005 0.000 -0.062 0.005 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.179 0.000 0.000 -1.180 0.000 0.000 0.030 0.006 0.000 0.000 0.000 -0.014 0.071 0.000 3.047 -0.050 0.000 -1.075 0.048 0.000 0.000 0.029 -0.014 -0.005 -0.020 0.005 0.000 -0.050 3.235 0.000 0.048 -1.240 0.000 0.000 -0.016 -0.010 -0.010 0.000 0.000 -1.180 0.000 0.000 1.193 0.000 0.000 -0.024 -0.006 0.000 0.000 0.000 0.014 -0.062 0.000 -1.075 0.048 0.000 1.114 -0.047 0.000 0.000 -0.024 0.014 0.005 0.021 0.005 0.000 0.048 -1.240 0.000 -0.047 1.257 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.029 -0.016 0.000 -0.024 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.014 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908219 Edisp (eV): -12.29958 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.91863 1126.91863 1126.91863 Ewald -5131.48020 -8221.36336 -7131.25565 0.00000 -0.00013 381.67874 Hartree 6067.04479 3982.57320 4421.23628 -0.00000 -0.00000 266.12958 E(xc) -2508.46141 -2513.27060 -2509.53301 0.00003 0.00000 1.11353 Local -9188.16438 -4237.44508 -5546.50047 0.00026 0.00003 -630.57860 n-local -683.54015 -693.05676 -683.05132 0.00271 -0.00302 -2.37205 augment 156.69215 170.71279 155.59764 -0.00036 0.00006 -0.41328 Kinetic 10175.12934 10400.02401 10180.12956 0.06533 -0.00077 -15.76417 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99906 -15.00871 -13.65144 0.00000 -0.00000 0.44158 ------------------------------------------------------------------------------------- Total 0.13970 0.08412 -0.10978 0.00000 0.00000 0.23534 in kB 0.14608 0.08795 -0.11479 0.00000 0.00000 0.24608 external pressure = 0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.26 direct lattice vectors reciprocal lattice vectors 19.912118560 0.000000000 -0.220436756 0.050274420 -0.062232489 0.004854970 9.956059280 8.034388602 -0.110218378 0.000000000 0.124464978 0.000000000 -0.925904671 0.000000000 9.587973522 0.001155857 0.000000000 0.104408946 length of vectors 19.913338693 12.794008937 9.632576795 0.080149677 0.124464978 0.104415344 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 -.510E-06 0.545E+02 0.125E+03 -.103E-04 -.549E+02 0.450E+00 0.000E+00 0.378E+00 -.924E-03 0.109E-06 0.457E-02 0.126E+03 0.510E-06 -.545E+02 -.125E+03 0.103E-04 0.549E+02 -.450E+00 0.000E+00 -.378E+00 0.924E-03 -.109E-06 -.457E-02 -.140E+03 -.206E-05 0.599E+02 0.140E+03 0.195E-04 -.602E+02 0.606E+00 0.000E+00 0.283E+00 0.161E-02 -.105E-06 -.115E-02 0.140E+03 0.206E-05 -.599E+02 -.140E+03 -.195E-04 0.602E+02 -.606E+00 0.000E+00 -.283E+00 -.161E-02 0.105E-06 0.115E-02 -.357E+02 -.747E+02 -.640E+02 0.351E+02 0.742E+02 0.645E+02 0.543E+00 0.543E+00 -.399E+00 -.129E-02 0.718E-03 -.310E-02 0.357E+02 -.747E+02 0.640E+02 -.351E+02 0.742E+02 -.645E+02 -.543E+00 0.543E+00 0.399E+00 0.129E-02 0.718E-03 0.310E-02 0.357E+02 0.747E+02 0.640E+02 -.351E+02 -.742E+02 -.645E+02 -.543E+00 -.543E+00 0.399E+00 0.129E-02 -.718E-03 0.310E-02 -.357E+02 0.747E+02 -.640E+02 0.351E+02 -.742E+02 0.645E+02 0.543E+00 -.543E+00 -.399E+00 -.129E-02 -.718E-03 -.310E-02 -.822E-12 0.893E-14 -.220E-11 -.596E-12 0.967E-12 0.480E-12 -.129E-24 0.000E+00 0.103E-24 -.201E-11 -.349E-11 -.645E-13 0.393E-13 0.914E-14 0.366E-13 -.917E-13 0.275E-12 -.657E-13 -.646E-25 0.000E+00 0.000E+00 0.375E-11 0.246E-11 0.127E-11 -.354E-13 -.401E-13 -.593E-14 0.453E-12 -.770E-12 -.558E-12 -.775E-25 0.000E+00 0.000E+00 -.180E-11 -.163E-11 -.980E-12 0.105E-11 0.314E-11 0.227E-11 0.127E-11 0.627E-12 0.108E-13 0.388E-24 0.000E+00 0.000E+00 -.964E-12 0.288E-11 -.126E-11 -.126E+01 0.604E+00 0.155E+01 0.125E+01 -.438E+00 -.190E+01 0.310E-01 -.143E+00 0.349E+00 -.635E-03 0.589E-03 0.532E-03 0.126E+01 0.604E+00 -.155E+01 -.125E+01 -.438E+00 0.190E+01 -.310E-01 -.143E+00 -.349E+00 0.635E-03 0.589E-03 -.532E-03 0.126E+01 -.604E+00 -.155E+01 -.125E+01 0.438E+00 0.190E+01 -.310E-01 0.143E+00 -.349E+00 0.635E-03 -.589E-03 -.532E-03 -.126E+01 -.604E+00 0.155E+01 0.125E+01 0.438E+00 -.190E+01 0.310E-01 0.143E+00 0.349E+00 -.635E-03 -.589E-03 0.532E-03 -.539E+02 0.492E+01 -.592E+01 0.530E+02 -.687E+01 0.645E+01 0.905E+00 0.195E+01 -.568E+00 0.802E-03 0.590E-03 0.169E-02 0.539E+02 0.492E+01 0.592E+01 -.530E+02 -.687E+01 -.645E+01 -.905E+00 0.195E+01 0.568E+00 -.803E-03 0.590E-03 -.169E-02 0.539E+02 -.492E+01 0.592E+01 -.530E+02 0.687E+01 -.645E+01 -.905E+00 -.195E+01 0.568E+00 -.802E-03 -.590E-03 -.169E-02 -.539E+02 -.492E+01 -.592E+01 0.530E+02 0.687E+01 0.645E+01 0.905E+00 -.195E+01 -.568E+00 0.803E-03 -.590E-03 0.169E-02 0.520E+02 -.430E+01 0.128E+02 -.545E+02 0.579E+01 -.127E+02 0.250E+01 -.150E+01 -.869E-01 -.704E-03 0.995E-03 0.168E-02 -.520E+02 -.430E+01 -.128E+02 0.545E+02 0.579E+01 0.127E+02 -.250E+01 -.150E+01 0.869E-01 0.704E-03 0.995E-03 -.168E-02 -.520E+02 0.430E+01 -.128E+02 0.545E+02 -.579E+01 0.127E+02 -.250E+01 0.150E+01 0.869E-01 0.704E-03 -.995E-03 -.168E-02 0.520E+02 0.430E+01 0.128E+02 -.545E+02 -.579E+01 -.127E+02 0.250E+01 0.150E+01 -.869E-01 -.704E-03 -.995E-03 0.168E-02 0.126E+02 -.201E-06 -.558E+02 -.130E+02 0.104E-04 0.561E+02 0.385E+00 0.000E+00 -.242E+00 0.423E-02 -.886E-07 -.595E-03 -.126E+02 0.201E-06 0.558E+02 0.130E+02 -.104E-04 -.561E+02 -.385E+00 0.000E+00 0.242E+00 -.423E-02 0.886E-07 0.595E-03 0.369E+02 -.667E-07 0.757E+02 -.375E+02 0.778E-05 -.761E+02 0.607E+00 0.000E+00 0.434E+00 0.225E-02 -.963E-07 -.433E-02 -.369E+02 0.667E-07 -.757E+02 0.375E+02 -.778E-05 0.761E+02 -.607E+00 0.000E+00 -.434E+00 -.225E-02 0.963E-07 0.433E-02 0.213E+02 -.822E+02 0.312E+02 -.215E+02 0.824E+02 -.317E+02 0.224E+00 -.164E+00 0.389E+00 0.883E-03 -.192E-02 0.113E-02 -.213E+02 -.822E+02 -.312E+02 0.215E+02 0.824E+02 0.317E+02 -.224E+00 -.164E+00 -.389E+00 -.883E-03 -.192E-02 -.113E-02 -.213E+02 0.822E+02 -.312E+02 0.215E+02 -.824E+02 0.317E+02 -.224E+00 0.164E+00 -.389E+00 -.883E-03 0.192E-02 -.113E-02 0.213E+02 0.822E+02 0.312E+02 -.215E+02 -.824E+02 -.317E+02 0.224E+00 0.164E+00 0.389E+00 0.883E-03 0.192E-02 0.113E-02 0.243E+02 -.228E+03 0.100E+03 -.342E+02 0.264E+03 -.120E+03 0.100E+02 -.353E+02 0.202E+02 0.361E-03 0.466E-02 -.547E-02 -.243E+02 -.228E+03 -.100E+03 0.342E+02 0.264E+03 0.120E+03 -.100E+02 -.353E+02 -.202E+02 -.361E-03 0.466E-02 0.547E-02 -.243E+02 0.228E+03 -.100E+03 0.342E+02 -.264E+03 0.120E+03 -.100E+02 0.353E+02 -.202E+02 -.361E-03 -.466E-02 0.547E-02 0.243E+02 0.228E+03 0.100E+03 -.342E+02 -.264E+03 -.120E+03 0.100E+02 0.353E+02 0.202E+02 0.361E-03 -.466E-02 -.547E-02 0.106E+02 0.236E+03 0.113E+03 -.194E+02 -.272E+03 -.135E+03 0.880E+01 0.359E+02 0.223E+02 0.320E-02 0.357E-02 0.463E-02 -.106E+02 0.236E+03 -.113E+03 0.194E+02 -.272E+03 0.135E+03 -.880E+01 0.359E+02 -.223E+02 -.320E-02 0.357E-02 -.463E-02 -.106E+02 -.236E+03 -.113E+03 0.194E+02 0.272E+03 0.135E+03 -.880E+01 -.359E+02 -.223E+02 -.320E-02 -.357E-02 -.463E-02 0.106E+02 -.236E+03 0.113E+03 -.194E+02 0.272E+03 -.135E+03 0.880E+01 -.359E+02 0.223E+02 0.320E-02 -.357E-02 0.463E-02 0.354E+02 0.143E+02 -.235E+03 -.495E+02 -.162E+02 0.276E+03 0.142E+02 0.193E+01 -.411E+02 0.399E-02 -.535E-03 -.947E-03 -.354E+02 0.143E+02 0.235E+03 0.495E+02 -.162E+02 -.276E+03 -.142E+02 0.193E+01 0.411E+02 -.399E-02 -.535E-03 0.947E-03 -.354E+02 -.143E+02 0.235E+03 0.495E+02 0.162E+02 -.276E+03 -.142E+02 -.193E+01 0.411E+02 -.399E-02 0.535E-03 0.947E-03 0.354E+02 -.143E+02 -.235E+03 -.495E+02 0.162E+02 0.276E+03 0.142E+02 -.193E+01 -.411E+02 0.399E-02 0.535E-03 -.947E-03 -.122E+02 -.204E+03 0.986E+02 0.382E+01 0.238E+03 -.115E+03 0.839E+01 -.340E+02 0.163E+02 -.552E-03 0.435E-03 0.434E-02 0.122E+02 -.204E+03 -.986E+02 -.382E+01 0.238E+03 0.115E+03 -.839E+01 -.340E+02 -.163E+02 0.552E-03 0.435E-03 -.434E-02 0.122E+02 0.204E+03 -.986E+02 -.382E+01 -.238E+03 0.115E+03 -.839E+01 0.340E+02 -.163E+02 0.552E-03 -.435E-03 -.434E-02 -.122E+02 0.204E+03 0.986E+02 0.382E+01 -.238E+03 -.115E+03 0.839E+01 0.340E+02 0.163E+02 -.552E-03 -.435E-03 0.434E-02 0.717E+01 0.196E+03 0.103E+03 -.175E+02 -.228E+03 -.119E+03 0.104E+02 0.322E+02 0.162E+02 -.306E-03 -.164E-02 -.396E-02 -.717E+01 0.196E+03 -.103E+03 0.175E+02 -.228E+03 0.119E+03 -.104E+02 0.322E+02 -.162E+02 0.306E-03 -.164E-02 0.396E-02 -.717E+01 -.196E+03 -.103E+03 0.175E+02 0.228E+03 0.119E+03 -.104E+02 -.322E+02 -.162E+02 0.306E-03 0.164E-02 0.396E-02 0.717E+01 -.196E+03 0.103E+03 -.175E+02 0.228E+03 -.119E+03 0.104E+02 -.322E+02 0.162E+02 -.306E-03 0.164E-02 -.396E-02 0.253E+02 -.130E+02 -.225E+03 -.378E+02 0.147E+02 0.263E+03 0.126E+02 -.164E+01 -.388E+02 0.167E-02 0.382E-03 -.362E-02 -.253E+02 -.130E+02 0.225E+03 0.378E+02 0.147E+02 -.263E+03 -.126E+02 -.164E+01 0.388E+02 -.167E-02 0.382E-03 0.362E-02 -.253E+02 0.130E+02 0.225E+03 0.378E+02 -.147E+02 -.263E+03 -.126E+02 0.164E+01 0.388E+02 -.167E-02 -.382E-03 0.362E-02 0.253E+02 0.130E+02 -.225E+03 -.378E+02 -.147E+02 0.263E+03 0.126E+02 0.164E+01 -.388E+02 0.167E-02 -.382E-03 -.362E-02 -.247E+03 -.466E+02 -.122E+02 0.288E+03 0.530E+02 0.161E+02 -.404E+02 -.630E+01 -.389E+01 -.124E-02 0.348E-03 0.518E-02 0.247E+03 -.466E+02 0.122E+02 -.288E+03 0.530E+02 -.161E+02 0.404E+02 -.630E+01 0.389E+01 0.124E-02 0.348E-03 -.518E-02 0.247E+03 0.466E+02 0.122E+02 -.288E+03 -.530E+02 -.161E+02 0.404E+02 0.630E+01 0.389E+01 0.124E-02 -.348E-03 -.518E-02 -.247E+03 0.466E+02 -.122E+02 0.288E+03 -.530E+02 0.161E+02 -.404E+02 0.630E+01 -.389E+01 -.124E-02 -.348E-03 0.518E-02 -.279E+03 0.169E+02 -.238E+01 0.326E+03 -.185E+02 0.337E+01 -.469E+02 0.164E+01 -.101E+01 0.764E-03 0.353E-03 -.106E-02 0.279E+03 0.169E+02 0.238E+01 -.326E+03 -.185E+02 -.337E+01 0.469E+02 0.164E+01 0.101E+01 -.764E-03 0.353E-03 0.106E-02 0.279E+03 -.169E+02 0.238E+01 -.326E+03 0.185E+02 -.337E+01 0.469E+02 -.164E+01 0.101E+01 -.764E-03 -.353E-03 0.106E-02 -.279E+03 -.169E+02 -.238E+01 0.326E+03 0.185E+02 0.337E+01 -.469E+02 -.164E+01 -.101E+01 0.764E-03 -.353E-03 -.106E-02 -.129E+02 0.583E-05 -.124E+03 -.939E+00 0.206E-05 0.912E+02 0.138E+02 -.271E-19 0.325E+02 0.698E-02 0.124E-06 -.860E-03 0.129E+02 -.583E-05 0.124E+03 0.939E+00 -.206E-05 -.912E+02 -.138E+02 0.271E-19 -.325E+02 -.698E-02 -.124E-06 0.860E-03 0.711E+00 0.337E-05 -.110E+03 -.490E+01 -.392E-06 0.774E+02 0.418E+01 0.000E+00 0.329E+02 0.321E-03 0.128E-07 -.346E-02 -.711E+00 -.337E-05 0.110E+03 0.490E+01 0.392E-06 -.774E+02 -.418E+01 0.000E+00 -.329E+02 -.321E-03 -.129E-07 0.346E-02 0.269E+02 0.532E+02 -.676E+00 -.318E+02 -.213E+02 -.963E+01 0.485E+01 -.319E+02 0.103E+02 -.432E-02 0.452E-02 -.585E-02 -.269E+02 0.532E+02 0.676E+00 0.318E+02 -.213E+02 0.963E+01 -.485E+01 -.319E+02 -.103E+02 0.432E-02 0.452E-02 0.585E-02 -.269E+02 -.532E+02 0.676E+00 0.318E+02 0.213E+02 0.963E+01 -.485E+01 0.319E+02 -.103E+02 0.432E-02 -.452E-02 0.585E-02 0.269E+02 -.532E+02 -.676E+00 -.318E+02 0.213E+02 -.963E+01 0.485E+01 0.319E+02 0.103E+02 -.432E-02 -.452E-02 -.585E-02 0.188E+02 -.106E+03 0.157E+03 -.535E+02 0.996E+02 -.176E+03 0.346E+02 0.686E+01 0.188E+02 -.867E-03 -.359E-03 0.207E-02 -.188E+02 -.106E+03 -.157E+03 0.535E+02 0.996E+02 0.176E+03 -.346E+02 0.686E+01 -.188E+02 0.867E-03 -.359E-03 -.207E-02 -.188E+02 0.106E+03 -.157E+03 0.535E+02 -.996E+02 0.176E+03 -.346E+02 -.686E+01 -.188E+02 0.867E-03 0.359E-03 -.207E-02 0.188E+02 0.106E+03 0.157E+03 -.535E+02 -.996E+02 -.176E+03 0.346E+02 -.686E+01 0.188E+02 -.867E-03 0.359E-03 0.207E-02 0.234E+02 0.104E+03 0.118E+03 -.605E+02 -.924E+02 -.121E+03 0.371E+02 -.117E+02 0.303E+01 -.135E-02 0.367E-03 0.797E-03 -.234E+02 0.104E+03 -.118E+03 0.605E+02 -.924E+02 0.121E+03 -.371E+02 -.117E+02 -.303E+01 0.135E-02 0.367E-03 -.797E-03 -.234E+02 -.104E+03 -.118E+03 0.605E+02 0.924E+02 0.121E+03 -.371E+02 0.117E+02 -.303E+01 0.135E-02 -.367E-03 -.797E-03 0.234E+02 -.104E+03 0.118E+03 -.605E+02 0.924E+02 -.121E+03 0.371E+02 0.117E+02 0.303E+01 -.135E-02 -.367E-03 0.797E-03 -.162E+02 0.355E+02 -.287E+02 0.376E+02 -.135E+02 0.418E+02 -.214E+02 -.220E+02 -.131E+02 0.188E-02 0.472E-03 0.930E-03 0.162E+02 0.355E+02 0.287E+02 -.376E+02 -.135E+02 -.418E+02 0.214E+02 -.220E+02 0.131E+02 -.188E-02 0.472E-03 -.930E-03 0.162E+02 -.355E+02 0.287E+02 -.376E+02 0.135E+02 -.418E+02 0.214E+02 0.220E+02 0.131E+02 -.188E-02 -.472E-03 -.930E-03 -.162E+02 -.355E+02 -.287E+02 0.376E+02 0.135E+02 0.418E+02 -.214E+02 0.220E+02 -.131E+02 0.188E-02 -.472E-03 0.930E-03 0.335E+02 -.404E-05 -.528E+02 -.618E+02 -.126E-05 0.298E+02 0.283E+02 0.136E-19 0.229E+02 -.269E-02 0.318E-07 0.166E-02 -.335E+02 0.404E-05 0.528E+02 0.618E+02 0.126E-05 -.298E+02 -.283E+02 -.136E-19 -.229E+02 0.269E-02 -.318E-07 -.166E-02 -.736E+02 0.164E-05 -.377E+02 0.815E+02 0.417E-07 0.392E+02 -.790E+01 0.000E+00 -.148E+01 0.220E-03 -.198E-07 0.412E-04 0.736E+02 -.164E-05 0.377E+02 -.815E+02 -.417E-07 -.392E+02 0.790E+01 0.000E+00 0.148E+01 -.220E-03 0.198E-07 -.412E-04 0.315E+02 0.465E-06 -.941E+02 -.355E+02 0.458E-06 0.102E+03 0.406E+01 0.000E+00 -.745E+01 0.377E-03 -.255E-08 0.366E-03 -.315E+02 -.465E-06 0.941E+02 0.355E+02 -.458E-06 -.102E+03 -.406E+01 0.000E+00 0.745E+01 -.377E-03 0.255E-08 -.366E-03 -.532E+02 -.568E-07 -.391E+02 0.600E+02 0.370E-07 0.419E+02 -.678E+01 0.000E+00 -.280E+01 -.189E-04 0.747E-08 -.315E-03 0.532E+02 0.568E-07 0.391E+02 -.600E+02 -.370E-07 -.419E+02 0.678E+01 0.000E+00 0.280E+01 0.189E-04 -.747E-08 0.315E-03 0.483E+02 -.296E-07 -.899E+02 -.535E+02 0.150E-06 0.966E+02 0.520E+01 -.212E-21 -.666E+01 0.216E-03 0.564E-08 -.439E-03 -.483E+02 0.296E-07 0.899E+02 0.535E+02 -.150E-06 -.966E+02 -.520E+01 0.212E-21 0.666E+01 -.216E-03 -.564E-08 0.439E-03 -.359E+02 0.272E+02 -.491E+02 0.403E+02 -.291E+02 0.543E+02 -.439E+01 0.190E+01 -.520E+01 0.102E-03 0.193E-03 -.104E-03 0.359E+02 0.272E+02 0.491E+02 -.403E+02 -.291E+02 -.543E+02 0.439E+01 0.190E+01 0.520E+01 -.102E-03 0.193E-03 0.104E-03 0.359E+02 -.272E+02 0.491E+02 -.403E+02 0.291E+02 -.543E+02 0.439E+01 -.190E+01 0.520E+01 -.102E-03 -.193E-03 0.104E-03 -.359E+02 -.272E+02 -.491E+02 0.403E+02 0.291E+02 0.543E+02 -.439E+01 -.190E+01 -.520E+01 0.102E-03 -.193E-03 -.104E-03 0.417E+02 0.656E+02 0.190E+02 -.459E+02 -.717E+02 -.208E+02 0.419E+01 0.615E+01 0.181E+01 -.976E-04 0.423E-03 -.510E-03 -.417E+02 0.656E+02 -.190E+02 0.459E+02 -.717E+02 0.208E+02 -.419E+01 0.615E+01 -.181E+01 0.976E-04 0.424E-03 0.510E-03 -.417E+02 -.656E+02 -.190E+02 0.459E+02 0.717E+02 0.208E+02 -.419E+01 -.615E+01 -.181E+01 0.976E-04 -.423E-03 0.510E-03 0.417E+02 -.656E+02 0.190E+02 -.459E+02 0.717E+02 -.208E+02 0.419E+01 -.615E+01 0.181E+01 -.976E-04 -.424E-03 -.510E-03 -.629E+02 -.190E+02 0.460E+02 0.699E+02 0.187E+02 -.495E+02 -.699E+01 0.278E+00 0.347E+01 -.199E-03 -.476E-05 0.169E-03 0.629E+02 -.190E+02 -.460E+02 -.699E+02 0.187E+02 0.495E+02 0.699E+01 0.278E+00 -.347E+01 0.199E-03 -.477E-05 -.169E-03 0.629E+02 0.190E+02 -.460E+02 -.699E+02 -.187E+02 0.495E+02 0.699E+01 -.278E+00 -.347E+01 0.199E-03 0.476E-05 -.169E-03 -.629E+02 0.190E+02 0.460E+02 0.699E+02 -.187E+02 -.495E+02 -.699E+01 -.278E+00 0.347E+01 -.199E-03 0.477E-05 0.169E-03 -.178E+02 -.455E+02 -.242E+02 0.189E+02 0.490E+02 0.311E+02 -.115E+01 -.353E+01 -.692E+01 -.234E-03 0.961E-04 0.427E-03 0.178E+02 -.455E+02 0.242E+02 -.189E+02 0.490E+02 -.311E+02 0.115E+01 -.353E+01 0.692E+01 0.234E-03 0.961E-04 -.427E-03 0.178E+02 0.455E+02 0.242E+02 -.189E+02 -.490E+02 -.311E+02 0.115E+01 0.353E+01 0.692E+01 0.234E-03 -.961E-04 -.427E-03 -.178E+02 0.455E+02 -.242E+02 0.189E+02 -.490E+02 0.311E+02 -.115E+01 0.353E+01 -.692E+01 -.234E-03 -.961E-04 0.427E-03 -.524E+02 0.262E+02 0.661E+02 0.580E+02 -.265E+02 -.723E+02 -.557E+01 0.274E+00 0.626E+01 0.453E-04 0.129E-03 0.167E-03 0.524E+02 0.262E+02 -.661E+02 -.580E+02 -.265E+02 0.723E+02 0.557E+01 0.274E+00 -.626E+01 -.453E-04 0.129E-03 -.167E-03 0.524E+02 -.262E+02 -.661E+02 -.580E+02 0.265E+02 0.723E+02 0.557E+01 -.274E+00 -.626E+01 -.453E-04 -.129E-03 -.167E-03 -.524E+02 -.262E+02 0.661E+02 0.580E+02 0.265E+02 -.723E+02 -.557E+01 -.274E+00 0.626E+01 0.453E-04 -.129E-03 0.167E-03 -.321E+02 0.501E+02 -.231E+02 0.349E+02 -.540E+02 0.293E+02 -.281E+01 0.399E+01 -.630E+01 -.129E-03 0.369E-03 -.102E-03 0.321E+02 0.501E+02 0.231E+02 -.349E+02 -.540E+02 -.293E+02 0.281E+01 0.399E+01 0.630E+01 0.129E-03 0.369E-03 0.102E-03 0.321E+02 -.501E+02 0.231E+02 -.349E+02 0.540E+02 -.293E+02 0.281E+01 -.399E+01 0.630E+01 0.129E-03 -.369E-03 0.102E-03 -.321E+02 -.501E+02 -.231E+02 0.349E+02 0.540E+02 0.293E+02 -.281E+01 -.399E+01 -.630E+01 -.129E-03 -.369E-03 -.102E-03 -.281E+01 0.802E+02 -.277E+01 0.354E+01 -.879E+02 0.215E+01 -.759E+00 0.767E+01 0.614E+00 0.355E-03 0.169E-03 0.226E-03 0.281E+01 0.802E+02 0.277E+01 -.354E+01 -.879E+02 -.215E+01 0.759E+00 0.767E+01 -.614E+00 -.355E-03 0.169E-03 -.226E-03 0.281E+01 -.802E+02 0.277E+01 -.354E+01 0.879E+02 -.215E+01 0.759E+00 -.767E+01 -.614E+00 -.355E-03 -.169E-03 -.226E-03 -.281E+01 -.802E+02 -.277E+01 0.354E+01 0.879E+02 0.215E+01 -.759E+00 -.767E+01 0.614E+00 0.355E-03 -.169E-03 0.226E-03 0.468E+02 -.103E+02 0.216E+02 -.536E+02 0.121E+02 -.254E+02 0.677E+01 -.178E+01 0.384E+01 0.544E-03 0.104E-03 0.466E-03 -.468E+02 -.103E+02 -.216E+02 0.536E+02 0.121E+02 0.254E+02 -.677E+01 -.178E+01 -.384E+01 -.544E-03 0.104E-03 -.466E-03 -.468E+02 0.103E+02 -.216E+02 0.536E+02 -.121E+02 0.254E+02 -.677E+01 0.178E+01 -.384E+01 -.544E-03 -.104E-03 -.466E-03 0.468E+02 0.103E+02 0.216E+02 -.536E+02 -.121E+02 -.254E+02 0.677E+01 0.178E+01 0.384E+01 0.544E-03 -.104E-03 0.466E-03 -.595E+02 -.865E-06 0.159E+02 0.666E+02 -.129E-05 -.184E+02 -.707E+01 0.000E+00 0.249E+01 0.223E-03 0.125E-07 -.182E-03 0.595E+02 0.865E-06 -.159E+02 -.666E+02 0.129E-05 0.184E+02 0.707E+01 0.000E+00 -.249E+01 -.223E-03 -.125E-07 0.182E-03 0.133E+02 0.322E-07 -.803E+02 -.137E+02 -.118E-06 0.885E+02 0.420E+00 0.000E+00 -.815E+01 -.156E-03 0.100E-07 -.247E-03 -.133E+02 -.322E-07 0.803E+02 0.137E+02 0.118E-06 -.885E+02 -.420E+00 0.000E+00 0.815E+01 0.156E-03 -.100E-07 0.247E-03 ----------------------------------------------------------------------------------------------- -.998E-10 -.566E-10 -.148E-09 0.975E-12 0.863E-13 0.114E-12 0.382E-13 0.444E-14 0.355E-14 0.562E-10 0.846E-10 0.139E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43497 -0.00000 3.86739 0.004951 0.000000 -0.002889 5.55124 -0.00000 5.50014 -0.004951 0.000000 0.002889 2.94001 -0.00000 8.90777 -0.004782 0.000000 0.004163 16.04620 -0.00000 0.45977 0.004782 0.000000 -0.004163 23.02048 4.93841 7.80535 0.004844 0.001365 -0.005627 15.87785 4.93841 1.34175 -0.004844 0.001365 0.005627 5.92179 3.09598 1.45197 -0.004844 -0.001365 0.005627 13.06442 3.09598 7.91557 0.004844 -0.001365 -0.005627 9.49311 -0.00000 4.68377 -0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51508 4.01719 4.73888 -0.000000 0.000000 0.000000 14.47114 4.01719 4.62866 -0.000000 0.000000 0.000000 19.71479 4.01891 2.14328 0.017183 0.001861 -0.004190 19.18354 4.01891 7.00382 -0.017183 0.001861 0.004190 9.22748 4.01548 7.11404 -0.017183 -0.001861 0.004190 9.75873 4.01548 2.25350 0.017183 -0.001861 -0.004190 21.34491 5.27931 4.72384 0.001772 -0.002272 -0.014140 17.55343 5.27931 4.42326 -0.001772 -0.002272 0.014140 7.59737 2.75508 4.53348 -0.001772 0.002272 0.014140 11.38885 2.75508 4.83406 0.001772 0.002272 -0.014140 17.05491 2.75483 9.27264 -0.001389 -0.013654 0.001838 21.84342 2.75483 -0.12554 0.001389 -0.013654 -0.001838 11.88737 5.27956 -0.01532 0.001389 0.013654 -0.001838 7.09885 5.27956 9.38286 -0.001389 0.013654 0.001838 3.90045 -0.00000 2.57365 0.000576 0.000000 0.000504 15.08577 -0.00000 6.79389 -0.000576 0.000000 -0.000504 2.27584 -0.00000 5.82276 -0.005501 0.000000 0.000377 16.71037 -0.00000 3.54478 0.005501 0.000000 -0.000377 23.43528 6.24140 1.01576 -0.003141 0.003561 -0.009678 15.46305 6.24140 8.13134 0.003141 0.003561 0.009678 5.50699 1.79299 8.24156 0.003141 -0.003561 0.009678 13.47922 1.79299 1.12598 -0.003141 -0.003561 -0.009678 20.45334 3.86523 8.59024 -0.005383 0.015839 -0.002590 18.44499 3.86523 0.55686 0.005383 0.015839 0.002590 8.48893 4.16916 0.66708 0.005383 -0.015839 0.002590 10.49728 4.16916 8.70046 -0.005383 -0.015839 -0.002590 20.93451 4.17264 3.83061 -0.003817 -0.000087 0.012891 17.96382 4.17264 5.31649 0.003817 -0.000087 -0.012891 8.00776 3.86175 5.42671 0.003817 0.000087 -0.012891 10.97845 3.86175 3.94083 -0.003817 0.000087 0.012891 20.76703 5.09287 6.06957 -0.001776 -0.000006 -0.009939 18.13131 5.09287 3.07753 0.001776 -0.000006 0.009939 8.17525 2.94152 3.18775 0.001776 0.000006 0.009939 10.81097 2.94152 6.17978 -0.001776 0.000006 -0.009939 20.90051 6.59395 4.13728 -0.005181 0.010987 -0.000307 17.99783 6.59395 5.00982 0.005181 0.010987 0.000307 8.04177 1.44043 5.12003 0.005181 -0.010987 0.000307 10.94445 1.44043 4.24750 -0.005181 -0.010987 -0.000307 20.40186 1.45336 8.88775 -0.005673 -0.011436 0.011404 18.49647 1.45336 0.25935 0.005673 -0.011436 -0.011404 8.54041 6.58103 0.36957 0.005673 0.011436 -0.011404 10.44580 6.58103 8.99797 -0.005673 0.011436 0.011404 21.30678 2.95660 1.25234 0.004875 0.004955 -0.000913 17.59156 2.95660 7.89476 -0.004875 0.004955 0.000913 7.63550 5.07779 8.00498 -0.004875 -0.004955 0.000913 11.35072 5.07779 1.36256 0.004875 -0.004955 -0.000913 22.83225 5.34894 4.82383 -0.007041 0.001070 -0.001365 16.06608 5.34894 4.32327 0.007041 0.001070 0.001365 6.11002 2.68544 4.43349 0.007041 -0.001070 0.001365 12.87619 2.68544 4.93405 -0.007041 -0.001070 -0.001365 3.40165 2.69999 0.11333 0.003077 0.002709 0.012460 15.58456 2.69999 9.25420 -0.003077 0.002709 -0.012460 25.54062 5.33440 9.14398 -0.003077 -0.002709 -0.012460 13.35771 5.33440 0.00312 0.003077 -0.002709 0.012460 0.72795 -0.00000 1.94119 -0.007167 0.000000 0.013737 18.25826 -0.00000 7.42635 0.007167 0.000000 -0.013737 10.01643 -0.00000 6.64914 -0.004829 0.000000 -0.015048 8.96978 -0.00000 2.71840 0.004829 0.000000 0.015048 3.66301 2.74925 6.13573 -0.007350 0.004720 -0.007271 15.32321 2.74925 3.23181 0.007350 0.004720 0.007271 25.27926 5.28514 3.12159 0.007350 -0.004720 0.007271 13.61907 5.28514 6.02551 -0.007350 -0.004720 -0.007271 20.44244 5.84504 1.49513 0.004655 -0.001505 -0.003651 18.45589 5.84504 7.65197 -0.004655 -0.001505 0.003651 8.49983 2.18935 7.76219 -0.004655 0.001505 0.003651 10.48638 2.18935 1.60535 0.004655 0.001505 -0.003651 19.85728 2.20356 6.23201 0.012354 0.013594 -0.018667 19.04106 2.20356 2.91509 -0.012354 0.013594 0.018667 9.08500 5.83083 3.02530 -0.012354 -0.013594 0.018667 9.90122 5.83083 6.34223 0.012354 -0.013594 -0.018667 3.60938 2.99844 3.20347 0.005077 -0.004782 0.002295 15.37683 2.99844 6.16407 -0.005077 -0.004782 -0.002295 25.33289 5.03595 6.05385 -0.005077 0.004782 -0.002295 13.56544 5.03595 3.09325 0.005077 0.004782 0.002295 12.29858 -0.00000 7.91352 0.001670 0.000000 -0.000334 6.68763 -0.00000 1.45401 -0.001670 0.000000 0.000334 1.69093 -0.00000 2.13842 0.006938 0.000000 -0.008272 17.29528 -0.00000 7.22912 -0.006938 0.000000 0.008272 0.27401 -0.00000 2.80018 0.000911 0.000000 0.000595 18.71220 -0.00000 6.56736 -0.000911 0.000000 -0.000595 10.93449 -0.00000 7.04561 -0.006022 0.000000 -0.013680 8.05173 -0.00000 2.32193 0.006022 0.000000 0.013680 9.42255 -0.00000 7.41793 -0.000783 0.000000 0.004735 9.56367 -0.00000 1.94961 0.000783 0.000000 -0.004735 4.28267 2.45679 6.87188 0.003839 -0.009504 0.001425 14.70354 2.45679 2.49566 -0.003839 -0.009504 -0.001425 24.65960 5.57760 2.38544 -0.003839 0.009504 -0.001425 14.23873 5.57760 6.76166 0.003839 0.009504 0.001425 3.13353 1.94111 5.91091 0.001099 -0.008869 0.000620 15.85269 1.94111 3.45663 -0.001099 -0.008869 -0.000620 25.80875 6.09328 3.34641 -0.001099 0.008869 -0.000620 13.08958 6.09328 5.80069 0.001099 0.008869 0.000620 21.33917 5.81277 1.07729 -0.010083 -0.000209 0.001375 17.55916 5.81277 8.06981 0.010083 -0.000209 -0.001375 7.60310 2.22162 8.18003 0.010083 0.000209 -0.001375 11.38311 2.22162 1.18751 -0.010083 0.000209 0.001375 20.60936 6.28636 2.36378 0.001913 -0.000029 -0.009327 18.28898 6.28636 6.78332 -0.001913 -0.000029 0.009327 8.33292 1.74802 6.89354 -0.001913 0.000029 0.009327 10.65330 1.74802 2.47400 0.001913 0.000029 -0.009327 20.52240 2.16770 5.51998 -0.011630 0.000932 0.005329 18.37593 2.16770 3.62712 0.011630 0.000932 -0.005329 8.41987 5.86669 3.73734 0.011630 -0.000932 -0.005329 10.56635 5.86669 5.63020 -0.011630 -0.000932 0.005329 20.22913 1.70860 7.00051 -0.000391 -0.002405 -0.013235 18.66921 1.70860 2.14659 0.000391 -0.002405 0.013235 8.71315 6.32579 2.25681 0.000391 0.002405 0.013235 10.27307 6.32579 7.11073 -0.000391 0.002405 -0.013235 3.69781 2.01646 3.11882 -0.001446 -0.000271 0.005294 15.28840 2.01646 6.24872 0.001446 -0.000271 -0.005294 25.24446 6.01792 6.13850 0.001446 0.000271 -0.005294 13.65387 6.01792 3.00860 -0.001446 0.000271 0.005294 22.68264 3.20622 2.50669 -0.006644 0.007418 -0.002489 16.21569 3.20622 6.64041 0.006644 0.007418 0.002489 6.25963 4.82816 6.75063 0.006644 -0.007418 0.002489 12.72658 4.82816 2.61691 -0.006644 -0.007418 -0.002489 13.24454 -0.00000 7.61302 0.007046 0.000000 -0.005257 5.74168 -0.00000 1.75452 -0.007046 0.000000 0.005257 12.27587 -0.00000 8.89390 0.002321 0.000000 0.006393 6.71034 -0.00000 0.47364 -0.002321 0.000000 -0.006393 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8536863513 eV energy without entropy= -689.8536863513 energy(sigma->0) = -689.85368635 d Force = 0.1367223E-04[ 0.125E-04, 0.149E-04] d Energy = 0.2058209E-04-0.691E-05 d Force = 0.1052094E+00[ 0.105E+00, 0.105E+00] d Ewald = 0.6505756E-01 0.402E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.7856944E-04 (-0.1233387E-02) number of electron 560.0000001 magnetization augmentation part 35.0836946 magnetization free energy = -0.677554175244E+03 energy without entropy= -0.677554175244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2358426E-04 (-0.2778176E-04) number of electron 560.0000001 magnetization augmentation part 35.0834057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0550 1.0550 free energy = -0.677554198828E+03 energy without entropy= -0.677554198828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.2467452E-05 (-0.5818158E-06) number of electron 560.0000001 magnetization augmentation part 35.0834057 magnetization free energy = -0.677554196361E+03 energy without entropy= -0.677554196361E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5371 2 -35.5371 3 -35.1556 4 -35.1556 5 -35.0875 6 -35.0875 7 -35.0875 8 -35.0875 9 -39.1835 10 -39.2076 11 -39.0842 12 -39.0842 13 -39.0794 14 -39.0794 15 -39.0794 16 -39.0794 17 -95.1642 18 -95.1642 19 -95.1642 20 -95.1642 21 -94.8721 22 -94.8721 23 -94.8721 24 -94.8721 25 -93.8950 26 -93.8950 27 -93.3494 28 -93.3494 29 -93.2635 30 -93.2635 31 -93.2635 32 -93.2635 33 -74.4387 34 -74.4387 35 -74.4387 36 -74.4387 37 -74.6570 38 -74.6570 39 -74.6570 40 -74.6570 41 -74.6513 42 -74.6513 43 -74.6513 44 -74.6513 45 -74.8452 46 -74.8452 47 -74.8452 48 -74.8452 49 -74.6050 50 -74.6050 51 -74.6050 52 -74.6050 53 -74.5321 54 -74.5321 55 -74.5321 56 -74.5321 57 -74.7325 58 -74.7325 59 -74.7325 60 -74.7325 61 -74.2008 62 -74.2009 63 -74.2008 64 -74.2009 65 -75.2445 66 -75.2445 67 -74.9205 68 -74.9205 69 -75.1292 70 -75.1292 71 -75.1292 72 -75.1292 73 -74.8734 74 -74.8734 75 -74.8734 76 -74.8734 77 -75.3658 78 -75.3658 79 -75.3658 80 -75.3658 81 -75.1588 82 -75.1588 83 -75.1588 84 -75.1588 85 -75.1165 86 -75.1165 87 -38.7677 88 -38.7677 89 -39.1481 90 -39.1481 91 -38.0602 92 -38.0602 93 -39.0002 94 -39.0002 95 -38.2809 96 -38.2809 97 -38.2809 98 -38.2809 99 -38.5958 100 -38.5958 101 -38.5958 102 -38.5958 103 -38.2552 104 -38.2552 105 -38.2552 106 -38.2552 107 -38.5163 108 -38.5163 109 -38.5163 110 -38.5163 111 -39.1185 112 -39.1185 113 -39.1185 114 -39.1185 115 -38.8145 116 -38.8145 117 -38.8145 118 -38.8145 119 -38.6418 120 -38.6418 121 -38.6418 122 -38.6418 123 -38.5090 124 -38.5090 125 -38.5090 126 -38.5090 127 -38.6186 128 -38.6186 129 -38.7930 130 -38.7930 E-fermi : -0.2849 XC(G=0): -8.5160 alpha+bet : -7.6887 Fermi energy: -0.2848865372 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2532 2.00000 2 -28.2532 2.00000 3 -27.8897 2.00000 4 -27.8896 2.00000 5 -27.8164 2.00000 6 -27.8163 2.00000 7 -27.8103 2.00000 8 -27.8102 2.00000 9 -23.5812 2.00000 10 -23.5727 2.00000 11 -23.5156 2.00000 12 -23.5128 2.00000 13 -23.2744 2.00000 14 -23.2689 2.00000 15 -23.2148 2.00000 16 -23.2104 2.00000 17 -20.1274 2.00000 18 -20.1029 2.00000 19 -20.0661 2.00000 20 -20.0431 2.00000 21 -19.9669 2.00000 22 -19.9474 2.00000 23 -19.9262 2.00000 24 -19.9222 2.00000 25 -19.8838 2.00000 26 -19.8640 2.00000 27 -19.8291 2.00000 28 -19.8275 2.00000 29 -19.7418 2.00000 30 -19.7384 2.00000 31 -19.7114 2.00000 32 -19.6981 2.00000 33 -19.6977 2.00000 34 -19.6858 2.00000 35 -19.6742 2.00000 36 -19.6587 2.00000 37 -19.4407 2.00000 38 -19.4118 2.00000 39 -19.3956 2.00000 40 -19.3915 2.00000 41 -19.3424 2.00000 42 -19.3408 2.00000 43 -19.3247 2.00000 44 -19.3215 2.00000 45 -19.3049 2.00000 46 -19.3009 2.00000 47 -19.2525 2.00000 48 -19.2428 2.00000 49 -19.2195 2.00000 50 -19.1803 2.00000 51 -19.1172 2.00000 52 -19.0993 2.00000 53 -19.0952 2.00000 54 -19.0815 2.00000 55 -19.0392 2.00000 56 -19.0365 2.00000 57 -19.0357 2.00000 58 -19.0191 2.00000 59 -18.9809 2.00000 60 -18.9587 2.00000 61 -18.9237 2.00000 62 -18.8982 2.00000 63 -13.5452 2.00000 64 -13.5439 2.00000 65 -13.0103 2.00000 66 -13.0053 2.00000 67 -12.9308 2.00000 68 -12.9287 2.00000 69 -12.8771 2.00000 70 -12.8742 2.00000 71 -11.7538 2.00000 72 -11.7520 2.00000 73 -11.7516 2.00000 74 -11.7515 2.00000 75 -11.7278 2.00000 76 -11.7277 2.00000 77 -11.4255 2.00000 78 -11.4194 2.00000 79 -11.4006 2.00000 80 -11.3967 2.00000 81 -11.3900 2.00000 82 -11.3899 2.00000 83 -11.3801 2.00000 84 -11.3767 2.00000 85 -11.3563 2.00000 86 -11.3553 2.00000 87 -11.3299 2.00000 88 -11.3256 2.00000 89 -11.3033 2.00000 90 -11.3005 2.00000 91 -11.3004 2.00000 92 -11.2979 2.00000 93 -11.2887 2.00000 94 -11.2861 2.00000 95 -9.6264 2.00000 96 -9.4592 2.00000 97 -9.4191 2.00000 98 -9.2567 2.00000 99 -9.2562 2.00000 100 -9.0245 2.00000 101 -9.0140 2.00000 102 -8.8653 2.00000 103 -8.1739 2.00000 104 -8.0456 2.00000 105 -7.9643 2.00000 106 -7.8944 2.00000 107 -7.8941 2.00000 108 -7.8637 2.00000 109 -7.8205 2.00000 110 -7.7947 2.00000 111 -7.7832 2.00000 112 -7.6898 2.00000 113 -7.6746 2.00000 114 -7.6471 2.00000 115 -7.6377 2.00000 116 -7.6185 2.00000 117 -7.5682 2.00000 118 -7.5383 2.00000 119 -7.4979 2.00000 120 -7.4912 2.00000 121 -7.4270 2.00000 122 -7.3452 2.00000 123 -7.3423 2.00000 124 -7.2368 2.00000 125 -7.1560 2.00000 126 -7.1532 2.00000 127 -7.1246 2.00000 128 -7.0398 2.00000 129 -6.9438 2.00000 130 -6.8996 2.00000 131 -6.8095 2.00000 132 -6.8025 2.00000 133 -6.7695 2.00000 134 -6.7459 2.00000 135 -6.7025 2.00000 136 -6.6674 2.00000 137 -6.5465 2.00000 138 -6.5451 2.00000 139 -6.5409 2.00000 140 -6.4216 2.00000 141 -6.4000 2.00000 142 -6.3933 2.00000 143 -6.2726 2.00000 144 -6.2652 2.00000 145 -6.1092 2.00000 146 -6.1056 2.00000 147 -5.9199 2.00000 148 -5.8799 2.00000 149 -5.5315 2.00000 150 -5.4965 2.00000 151 -5.3589 2.00000 152 -5.3403 2.00000 153 -5.1324 2.00000 154 -5.0799 2.00000 155 -5.0661 2.00000 156 -5.0119 2.00000 157 -5.0076 2.00000 158 -4.8440 2.00000 159 -4.7480 2.00000 160 -4.7318 2.00000 161 -4.7270 2.00000 162 -4.6215 2.00000 163 -4.6116 2.00000 164 -4.5691 2.00000 165 -4.5102 2.00000 166 -4.4816 2.00000 167 -4.3274 2.00000 168 -4.3125 2.00000 169 -3.9733 2.00000 170 -3.8833 2.00000 171 -3.8537 2.00000 172 -3.8205 2.00000 173 -3.7858 2.00000 174 -3.7601 2.00000 175 -3.6823 2.00000 176 -3.6516 2.00000 177 -3.6388 2.00000 178 -3.6052 2.00000 179 -3.5680 2.00000 180 -3.5187 2.00000 181 -3.4279 2.00000 182 -3.4149 2.00000 183 -3.4109 2.00000 184 -3.4010 2.00000 185 -3.3645 2.00000 186 -3.3448 2.00000 187 -3.3235 2.00000 188 -3.2917 2.00000 189 -3.2850 2.00000 190 -3.2624 2.00000 191 -3.2073 2.00000 192 -3.1597 2.00000 193 -3.1438 2.00000 194 -3.1203 2.00000 195 -3.0820 2.00000 196 -3.0116 2.00000 197 -2.9974 2.00000 198 -2.9897 2.00000 199 -2.9677 2.00000 200 -2.9154 2.00000 201 -2.8986 2.00000 202 -2.8303 2.00000 203 -2.7656 2.00000 204 -2.7596 2.00000 205 -2.7485 2.00000 206 -2.7134 2.00000 207 -2.6987 2.00000 208 -2.6864 2.00000 209 -2.5683 2.00000 210 -2.5531 2.00000 211 -2.4660 2.00000 212 -2.4401 2.00000 213 -2.4304 2.00000 214 -2.4219 2.00000 215 -2.3685 2.00000 216 -2.3530 2.00000 217 -2.3500 2.00000 218 -2.2831 2.00000 219 -2.2679 2.00000 220 -2.1958 2.00000 221 -2.1176 2.00000 222 -2.1009 2.00000 223 -2.0994 2.00000 224 -1.9690 2.00000 225 -1.9679 2.00000 226 -1.9542 2.00000 227 -1.9335 2.00000 228 -1.9244 2.00000 229 -1.7148 2.00000 230 -1.7112 2.00000 231 -1.7091 2.00000 232 -1.6889 2.00000 233 -1.6567 2.00000 234 -1.6513 2.00000 235 -1.5996 2.00000 236 -1.5597 2.00000 237 -1.4579 2.00000 238 -1.4549 2.00000 239 -1.4518 2.00000 240 -1.3822 2.00000 241 -1.3498 2.00000 242 -1.3420 2.00000 243 -1.3344 2.00000 244 -1.3294 2.00000 245 -1.2961 2.00000 246 -1.2514 2.00000 247 -1.2494 2.00000 248 -1.2283 2.00000 249 -1.2216 2.00000 250 -1.2054 2.00000 251 -1.1671 2.00000 252 -1.1374 2.00000 253 -1.1268 2.00000 254 -1.1089 2.00000 255 -1.1012 2.00000 256 -1.0897 2.00000 257 -1.0712 2.00000 258 -1.0621 2.00000 259 -1.0401 2.00000 260 -1.0343 2.00000 261 -1.0176 2.00000 262 -1.0155 2.00000 263 -1.0114 2.00000 264 -1.0064 2.00000 265 -0.9931 2.00000 266 -0.9778 2.00000 267 -0.9312 2.00000 268 -0.9252 2.00000 269 -0.9009 2.00000 270 -0.8772 2.00000 271 -0.8381 2.00000 272 -0.8370 2.00000 273 -0.8302 2.00000 274 -0.8004 2.00000 275 -0.7269 2.00000 276 -0.7242 2.00000 277 -0.7221 2.00000 278 -0.7215 2.00000 279 -0.5299 2.00000 280 -0.5189 2.00000 281 4.4199 0.00000 282 5.5507 0.00000 283 5.7310 0.00000 284 6.0316 0.00000 285 6.1509 0.00000 286 6.3187 0.00000 287 6.3796 0.00000 288 6.4407 0.00000 289 6.5874 0.00000 290 6.6777 0.00000 291 6.7942 0.00000 292 6.8758 0.00000 293 6.9502 0.00000 294 6.9691 0.00000 295 7.1125 0.00000 296 7.1370 0.00000 297 7.1633 0.00000 298 7.2157 0.00000 299 7.3678 0.00000 300 7.4353 0.00000 301 7.4434 0.00000 302 7.4571 0.00000 303 7.5371 0.00000 304 7.5393 0.00000 305 7.5562 0.00000 306 7.5906 0.00000 307 7.5912 0.00000 308 7.6873 0.00000 309 7.7273 0.00000 310 7.7479 0.00000 311 7.7876 0.00000 312 7.7912 0.00000 313 7.8092 0.00000 314 7.8969 0.00000 315 7.9005 0.00000 316 7.9072 0.00000 317 7.9577 0.00000 318 7.9605 0.00000 319 7.9891 0.00000 320 8.0283 0.00000 321 8.0349 0.00000 322 8.0761 0.00000 323 8.1097 0.00000 324 8.1801 0.00000 325 8.2224 0.00000 326 8.2270 0.00000 327 8.2318 0.00000 328 8.2518 0.00000 329 8.3295 0.00000 330 8.3654 0.00000 331 8.4109 0.00000 332 8.4577 0.00000 333 8.4593 0.00000 334 8.4718 0.00000 335 8.4868 0.00000 336 8.5420 0.00000 337 8.5522 0.00000 338 8.5701 0.00000 339 8.6700 0.00000 340 8.6918 0.00000 341 8.6926 0.00000 342 8.7198 0.00000 343 8.7305 0.00000 344 8.7536 0.00000 345 8.7749 0.00000 346 8.8205 0.00000 347 8.8575 0.00000 348 8.8953 0.00000 349 8.9184 0.00000 350 8.9969 0.00000 351 8.9996 0.00000 352 9.0036 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2532 2.00000 2 -28.2532 2.00000 3 -27.8897 2.00000 4 -27.8897 2.00000 5 -27.8163 2.00000 6 -27.8163 2.00000 7 -27.8103 2.00000 8 -27.8103 2.00000 9 -23.5805 2.00000 10 -23.5734 2.00000 11 -23.5163 2.00000 12 -23.5120 2.00000 13 -23.2748 2.00000 14 -23.2685 2.00000 15 -23.2143 2.00000 16 -23.2108 2.00000 17 -20.1273 2.00000 18 -20.1024 2.00000 19 -20.0663 2.00000 20 -20.0441 2.00000 21 -19.9653 2.00000 22 -19.9464 2.00000 23 -19.9257 2.00000 24 -19.9241 2.00000 25 -19.8842 2.00000 26 -19.8640 2.00000 27 -19.8290 2.00000 28 -19.8282 2.00000 29 -19.7402 2.00000 30 -19.7397 2.00000 31 -19.7149 2.00000 32 -19.6986 2.00000 33 -19.6928 2.00000 34 -19.6831 2.00000 35 -19.6784 2.00000 36 -19.6580 2.00000 37 -19.4387 2.00000 38 -19.4121 2.00000 39 -19.3973 2.00000 40 -19.3923 2.00000 41 -19.3465 2.00000 42 -19.3371 2.00000 43 -19.3242 2.00000 44 -19.3223 2.00000 45 -19.3052 2.00000 46 -19.2984 2.00000 47 -19.2592 2.00000 48 -19.2389 2.00000 49 -19.2126 2.00000 50 -19.1855 2.00000 51 -19.1164 2.00000 52 -19.0995 2.00000 53 -19.0950 2.00000 54 -19.0823 2.00000 55 -19.0389 2.00000 56 -19.0367 2.00000 57 -19.0361 2.00000 58 -19.0184 2.00000 59 -18.9810 2.00000 60 -18.9586 2.00000 61 -18.9237 2.00000 62 -18.8984 2.00000 63 -13.5445 2.00000 64 -13.5445 2.00000 65 -13.0081 2.00000 66 -13.0076 2.00000 67 -12.9300 2.00000 68 -12.9297 2.00000 69 -12.8757 2.00000 70 -12.8752 2.00000 71 -11.7533 2.00000 72 -11.7527 2.00000 73 -11.7517 2.00000 74 -11.7514 2.00000 75 -11.7278 2.00000 76 -11.7277 2.00000 77 -11.4231 2.00000 78 -11.4229 2.00000 79 -11.3992 2.00000 80 -11.3991 2.00000 81 -11.3874 2.00000 82 -11.3870 2.00000 83 -11.3809 2.00000 84 -11.3801 2.00000 85 -11.3555 2.00000 86 -11.3555 2.00000 87 -11.3276 2.00000 88 -11.3276 2.00000 89 -11.3020 2.00000 90 -11.3016 2.00000 91 -11.2998 2.00000 92 -11.2995 2.00000 93 -11.2872 2.00000 94 -11.2872 2.00000 95 -9.6156 2.00000 96 -9.4867 2.00000 97 -9.4054 2.00000 98 -9.2881 2.00000 99 -9.1982 2.00000 100 -9.0742 2.00000 101 -8.9853 2.00000 102 -8.8696 2.00000 103 -8.1650 2.00000 104 -8.0474 2.00000 105 -7.9955 2.00000 106 -7.8937 2.00000 107 -7.8738 2.00000 108 -7.8602 2.00000 109 -7.8138 2.00000 110 -7.8124 2.00000 111 -7.7415 2.00000 112 -7.7400 2.00000 113 -7.6515 2.00000 114 -7.6467 2.00000 115 -7.6182 2.00000 116 -7.6095 2.00000 117 -7.5677 2.00000 118 -7.5643 2.00000 119 -7.4957 2.00000 120 -7.4874 2.00000 121 -7.4165 2.00000 122 -7.3593 2.00000 123 -7.3085 2.00000 124 -7.2506 2.00000 125 -7.1735 2.00000 126 -7.1508 2.00000 127 -7.1286 2.00000 128 -7.1189 2.00000 129 -6.8885 2.00000 130 -6.8722 2.00000 131 -6.8332 2.00000 132 -6.8028 2.00000 133 -6.7629 2.00000 134 -6.7119 2.00000 135 -6.7029 2.00000 136 -6.6645 2.00000 137 -6.5915 2.00000 138 -6.5507 2.00000 139 -6.5242 2.00000 140 -6.4184 2.00000 141 -6.4073 2.00000 142 -6.3913 2.00000 143 -6.2688 2.00000 144 -6.2668 2.00000 145 -6.1157 2.00000 146 -6.0971 2.00000 147 -5.9121 2.00000 148 -5.8883 2.00000 149 -5.5204 2.00000 150 -5.5038 2.00000 151 -5.3785 2.00000 152 -5.3369 2.00000 153 -5.1095 2.00000 154 -5.0941 2.00000 155 -5.0704 2.00000 156 -5.0190 2.00000 157 -4.9339 2.00000 158 -4.9022 2.00000 159 -4.7531 2.00000 160 -4.7464 2.00000 161 -4.6628 2.00000 162 -4.6416 2.00000 163 -4.6023 2.00000 164 -4.5850 2.00000 165 -4.5096 2.00000 166 -4.5004 2.00000 167 -4.3349 2.00000 168 -4.3089 2.00000 169 -3.9832 2.00000 170 -3.8970 2.00000 171 -3.8338 2.00000 172 -3.8178 2.00000 173 -3.7822 2.00000 174 -3.7553 2.00000 175 -3.6991 2.00000 176 -3.6878 2.00000 177 -3.6049 2.00000 178 -3.5994 2.00000 179 -3.5732 2.00000 180 -3.5390 2.00000 181 -3.4208 2.00000 182 -3.4196 2.00000 183 -3.3967 2.00000 184 -3.3871 2.00000 185 -3.3460 2.00000 186 -3.3437 2.00000 187 -3.3247 2.00000 188 -3.3165 2.00000 189 -3.2769 2.00000 190 -3.2591 2.00000 191 -3.2161 2.00000 192 -3.1426 2.00000 193 -3.1356 2.00000 194 -3.1093 2.00000 195 -3.0814 2.00000 196 -3.0451 2.00000 197 -3.0407 2.00000 198 -2.9920 2.00000 199 -2.9476 2.00000 200 -2.8916 2.00000 201 -2.8670 2.00000 202 -2.8545 2.00000 203 -2.7551 2.00000 204 -2.7547 2.00000 205 -2.7324 2.00000 206 -2.7181 2.00000 207 -2.7058 2.00000 208 -2.6901 2.00000 209 -2.5780 2.00000 210 -2.5458 2.00000 211 -2.4569 2.00000 212 -2.4540 2.00000 213 -2.4078 2.00000 214 -2.4077 2.00000 215 -2.3649 2.00000 216 -2.3632 2.00000 217 -2.3567 2.00000 218 -2.3205 2.00000 219 -2.2726 2.00000 220 -2.1747 2.00000 221 -2.1174 2.00000 222 -2.1054 2.00000 223 -2.0899 2.00000 224 -1.9778 2.00000 225 -1.9726 2.00000 226 -1.9460 2.00000 227 -1.9440 2.00000 228 -1.9280 2.00000 229 -1.7113 2.00000 230 -1.7087 2.00000 231 -1.6969 2.00000 232 -1.6809 2.00000 233 -1.6730 2.00000 234 -1.6294 2.00000 235 -1.5840 2.00000 236 -1.5802 2.00000 237 -1.4732 2.00000 238 -1.4715 2.00000 239 -1.4351 2.00000 240 -1.3724 2.00000 241 -1.3717 2.00000 242 -1.3470 2.00000 243 -1.3194 2.00000 244 -1.3156 2.00000 245 -1.2885 2.00000 246 -1.2652 2.00000 247 -1.2538 2.00000 248 -1.2453 2.00000 249 -1.2171 2.00000 250 -1.1850 2.00000 251 -1.1747 2.00000 252 -1.1401 2.00000 253 -1.1350 2.00000 254 -1.1315 2.00000 255 -1.1001 2.00000 256 -1.0946 2.00000 257 -1.0861 2.00000 258 -1.0458 2.00000 259 -1.0374 2.00000 260 -1.0263 2.00000 261 -1.0166 2.00000 262 -1.0050 2.00000 263 -0.9978 2.00000 264 -0.9956 2.00000 265 -0.9709 2.00000 266 -0.9573 2.00000 267 -0.9485 2.00000 268 -0.9316 2.00000 269 -0.9131 2.00000 270 -0.8874 2.00000 271 -0.8687 2.00000 272 -0.8372 2.00000 273 -0.8341 2.00000 274 -0.7963 2.00000 275 -0.7424 2.00000 276 -0.7341 2.00000 277 -0.7218 2.00000 278 -0.6729 2.00000 279 -0.5390 2.00000 280 -0.5274 2.00000 281 4.7681 0.00000 282 4.9311 0.00000 283 5.8457 0.00000 284 5.9132 0.00000 285 6.1787 0.00000 286 6.3677 0.00000 287 6.3929 0.00000 288 6.5038 0.00000 289 6.6446 0.00000 290 6.7648 0.00000 291 6.8776 0.00000 292 6.9737 0.00000 293 7.0116 0.00000 294 7.0376 0.00000 295 7.0562 0.00000 296 7.1855 0.00000 297 7.1915 0.00000 298 7.2979 0.00000 299 7.3085 0.00000 300 7.3220 0.00000 301 7.3900 0.00000 302 7.4036 0.00000 303 7.5014 0.00000 304 7.5569 0.00000 305 7.5717 0.00000 306 7.6053 0.00000 307 7.6483 0.00000 308 7.6538 0.00000 309 7.6720 0.00000 310 7.7283 0.00000 311 7.7515 0.00000 312 7.7721 0.00000 313 7.7941 0.00000 314 7.8141 0.00000 315 7.8485 0.00000 316 7.9005 0.00000 317 7.9189 0.00000 318 7.9705 0.00000 319 7.9984 0.00000 320 8.0264 0.00000 321 8.0536 0.00000 322 8.1085 0.00000 323 8.1121 0.00000 324 8.1637 0.00000 325 8.2268 0.00000 326 8.2271 0.00000 327 8.2517 0.00000 328 8.2723 0.00000 329 8.3283 0.00000 330 8.3364 0.00000 331 8.3474 0.00000 332 8.3993 0.00000 333 8.4377 0.00000 334 8.4799 0.00000 335 8.5190 0.00000 336 8.5651 0.00000 337 8.5665 0.00000 338 8.6088 0.00000 339 8.6359 0.00000 340 8.6966 0.00000 341 8.7138 0.00000 342 8.7147 0.00000 343 8.7279 0.00000 344 8.7630 0.00000 345 8.7850 0.00000 346 8.8153 0.00000 347 8.8883 0.00000 348 8.9138 0.00000 349 8.9259 0.00000 350 8.9565 0.00000 351 8.9788 0.00000 352 9.0254 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2532 2.00000 2 -28.2532 2.00000 3 -27.8897 2.00000 4 -27.8896 2.00000 5 -27.8164 2.00000 6 -27.8163 2.00000 7 -27.8103 2.00000 8 -27.8102 2.00000 9 -23.5798 2.00000 10 -23.5741 2.00000 11 -23.5171 2.00000 12 -23.5112 2.00000 13 -23.2752 2.00000 14 -23.2680 2.00000 15 -23.2139 2.00000 16 -23.2112 2.00000 17 -20.1276 2.00000 18 -20.1026 2.00000 19 -20.0659 2.00000 20 -20.0434 2.00000 21 -19.9640 2.00000 22 -19.9471 2.00000 23 -19.9262 2.00000 24 -19.9246 2.00000 25 -19.8849 2.00000 26 -19.8632 2.00000 27 -19.8311 2.00000 28 -19.8269 2.00000 29 -19.7412 2.00000 30 -19.7383 2.00000 31 -19.7173 2.00000 32 -19.6976 2.00000 33 -19.6867 2.00000 34 -19.6857 2.00000 35 -19.6814 2.00000 36 -19.6570 2.00000 37 -19.4367 2.00000 38 -19.4123 2.00000 39 -19.3989 2.00000 40 -19.3929 2.00000 41 -19.3509 2.00000 42 -19.3340 2.00000 43 -19.3252 2.00000 44 -19.3201 2.00000 45 -19.3057 2.00000 46 -19.2967 2.00000 47 -19.2655 2.00000 48 -19.2317 2.00000 49 -19.2083 2.00000 50 -19.1914 2.00000 51 -19.1171 2.00000 52 -19.0993 2.00000 53 -19.0948 2.00000 54 -19.0821 2.00000 55 -19.0387 2.00000 56 -19.0369 2.00000 57 -19.0368 2.00000 58 -19.0176 2.00000 59 -18.9810 2.00000 60 -18.9584 2.00000 61 -18.9237 2.00000 62 -18.8986 2.00000 63 -13.5451 2.00000 64 -13.5439 2.00000 65 -13.0100 2.00000 66 -13.0058 2.00000 67 -12.9304 2.00000 68 -12.9289 2.00000 69 -12.8773 2.00000 70 -12.8737 2.00000 71 -11.7532 2.00000 72 -11.7527 2.00000 73 -11.7521 2.00000 74 -11.7513 2.00000 75 -11.7279 2.00000 76 -11.7276 2.00000 77 -11.4252 2.00000 78 -11.4197 2.00000 79 -11.4009 2.00000 80 -11.3963 2.00000 81 -11.3905 2.00000 82 -11.3894 2.00000 83 -11.3796 2.00000 84 -11.3777 2.00000 85 -11.3561 2.00000 86 -11.3560 2.00000 87 -11.3300 2.00000 88 -11.3253 2.00000 89 -11.3037 2.00000 90 -11.3011 2.00000 91 -11.2999 2.00000 92 -11.2975 2.00000 93 -11.2888 2.00000 94 -11.2861 2.00000 95 -9.6257 2.00000 96 -9.4542 2.00000 97 -9.4113 2.00000 98 -9.2696 2.00000 99 -9.2326 2.00000 100 -9.0583 2.00000 101 -9.0448 2.00000 102 -8.8213 2.00000 103 -8.1665 2.00000 104 -8.0531 2.00000 105 -7.9793 2.00000 106 -7.9093 2.00000 107 -7.8878 2.00000 108 -7.8583 2.00000 109 -7.8178 2.00000 110 -7.8009 2.00000 111 -7.7885 2.00000 112 -7.6556 2.00000 113 -7.6545 2.00000 114 -7.6541 2.00000 115 -7.6310 2.00000 116 -7.6186 2.00000 117 -7.5603 2.00000 118 -7.5494 2.00000 119 -7.5010 2.00000 120 -7.4701 2.00000 121 -7.4126 2.00000 122 -7.3856 2.00000 123 -7.3522 2.00000 124 -7.2557 2.00000 125 -7.1467 2.00000 126 -7.1430 2.00000 127 -7.1304 2.00000 128 -7.0577 2.00000 129 -6.9807 2.00000 130 -6.9080 2.00000 131 -6.7726 2.00000 132 -6.7721 2.00000 133 -6.7710 2.00000 134 -6.7163 2.00000 135 -6.6847 2.00000 136 -6.6794 2.00000 137 -6.6005 2.00000 138 -6.5562 2.00000 139 -6.5296 2.00000 140 -6.4120 2.00000 141 -6.4075 2.00000 142 -6.3843 2.00000 143 -6.2770 2.00000 144 -6.2614 2.00000 145 -6.1249 2.00000 146 -6.0859 2.00000 147 -5.9043 2.00000 148 -5.8967 2.00000 149 -5.5533 2.00000 150 -5.4523 2.00000 151 -5.3993 2.00000 152 -5.3338 2.00000 153 -5.1295 2.00000 154 -5.1014 2.00000 155 -5.0295 2.00000 156 -5.0242 2.00000 157 -4.9603 2.00000 158 -4.8552 2.00000 159 -4.7950 2.00000 160 -4.7390 2.00000 161 -4.6701 2.00000 162 -4.6345 2.00000 163 -4.6205 2.00000 164 -4.5452 2.00000 165 -4.5216 2.00000 166 -4.5084 2.00000 167 -4.3390 2.00000 168 -4.3066 2.00000 169 -3.9983 2.00000 170 -3.8763 2.00000 171 -3.8544 2.00000 172 -3.8151 2.00000 173 -3.7790 2.00000 174 -3.7717 2.00000 175 -3.6792 2.00000 176 -3.6542 2.00000 177 -3.6357 2.00000 178 -3.5880 2.00000 179 -3.5618 2.00000 180 -3.5543 2.00000 181 -3.4512 2.00000 182 -3.4201 2.00000 183 -3.3964 2.00000 184 -3.3860 2.00000 185 -3.3572 2.00000 186 -3.3328 2.00000 187 -3.3196 2.00000 188 -3.3058 2.00000 189 -3.2686 2.00000 190 -3.2536 2.00000 191 -3.2168 2.00000 192 -3.1742 2.00000 193 -3.1467 2.00000 194 -3.0983 2.00000 195 -3.0700 2.00000 196 -3.0357 2.00000 197 -3.0187 2.00000 198 -2.9706 2.00000 199 -2.9633 2.00000 200 -2.8861 2.00000 201 -2.8806 2.00000 202 -2.8261 2.00000 203 -2.7646 2.00000 204 -2.7554 2.00000 205 -2.7534 2.00000 206 -2.7177 2.00000 207 -2.7091 2.00000 208 -2.6767 2.00000 209 -2.5904 2.00000 210 -2.5388 2.00000 211 -2.4809 2.00000 212 -2.4467 2.00000 213 -2.3972 2.00000 214 -2.3970 2.00000 215 -2.3786 2.00000 216 -2.3661 2.00000 217 -2.3590 2.00000 218 -2.2685 2.00000 219 -2.2604 2.00000 220 -2.2115 2.00000 221 -2.1157 2.00000 222 -2.1027 2.00000 223 -2.0934 2.00000 224 -1.9842 2.00000 225 -1.9814 2.00000 226 -1.9663 2.00000 227 -1.9375 2.00000 228 -1.9234 2.00000 229 -1.7091 2.00000 230 -1.7012 2.00000 231 -1.7005 2.00000 232 -1.6831 2.00000 233 -1.6752 2.00000 234 -1.6286 2.00000 235 -1.5797 2.00000 236 -1.5777 2.00000 237 -1.4682 2.00000 238 -1.4648 2.00000 239 -1.4507 2.00000 240 -1.3987 2.00000 241 -1.3760 2.00000 242 -1.3310 2.00000 243 -1.3250 2.00000 244 -1.3241 2.00000 245 -1.2914 2.00000 246 -1.2745 2.00000 247 -1.2310 2.00000 248 -1.2247 2.00000 249 -1.2234 2.00000 250 -1.1887 2.00000 251 -1.1714 2.00000 252 -1.1470 2.00000 253 -1.1441 2.00000 254 -1.1213 2.00000 255 -1.0963 2.00000 256 -1.0735 2.00000 257 -1.0729 2.00000 258 -1.0666 2.00000 259 -1.0422 2.00000 260 -1.0415 2.00000 261 -1.0318 2.00000 262 -1.0270 2.00000 263 -0.9827 2.00000 264 -0.9762 2.00000 265 -0.9734 2.00000 266 -0.9523 2.00000 267 -0.9519 2.00000 268 -0.9150 2.00000 269 -0.8980 2.00000 270 -0.8843 2.00000 271 -0.8762 2.00000 272 -0.8568 2.00000 273 -0.8358 2.00000 274 -0.7969 2.00000 275 -0.7420 2.00000 276 -0.7363 2.00000 277 -0.7204 2.00000 278 -0.6821 2.00000 279 -0.5360 2.00000 280 -0.5198 2.00000 281 4.9559 0.00000 282 5.1269 0.00000 283 5.2070 0.00000 284 5.7229 0.00000 285 6.3059 0.00000 286 6.3793 0.00000 287 6.5926 0.00000 288 6.6641 0.00000 289 6.7400 0.00000 290 6.8460 0.00000 291 6.8592 0.00000 292 6.8879 0.00000 293 7.0082 0.00000 294 7.1184 0.00000 295 7.1302 0.00000 296 7.1378 0.00000 297 7.1688 0.00000 298 7.2483 0.00000 299 7.2600 0.00000 300 7.3084 0.00000 301 7.3622 0.00000 302 7.4952 0.00000 303 7.5227 0.00000 304 7.5406 0.00000 305 7.6006 0.00000 306 7.6243 0.00000 307 7.6347 0.00000 308 7.6707 0.00000 309 7.6852 0.00000 310 7.6918 0.00000 311 7.7680 0.00000 312 7.7765 0.00000 313 7.7822 0.00000 314 7.8320 0.00000 315 7.8323 0.00000 316 7.8751 0.00000 317 7.9114 0.00000 318 7.9118 0.00000 319 7.9169 0.00000 320 8.0201 0.00000 321 8.0237 0.00000 322 8.0581 0.00000 323 8.1640 0.00000 324 8.2069 0.00000 325 8.2078 0.00000 326 8.2308 0.00000 327 8.2467 0.00000 328 8.2599 0.00000 329 8.3639 0.00000 330 8.3808 0.00000 331 8.3993 0.00000 332 8.4478 0.00000 333 8.4745 0.00000 334 8.5028 0.00000 335 8.5040 0.00000 336 8.5116 0.00000 337 8.5530 0.00000 338 8.5585 0.00000 339 8.6128 0.00000 340 8.6200 0.00000 341 8.6658 0.00000 342 8.6682 0.00000 343 8.7025 0.00000 344 8.8009 0.00000 345 8.8038 0.00000 346 8.8095 0.00000 347 8.8332 0.00000 348 8.8364 0.00000 349 8.8762 0.00000 350 8.9611 0.00000 351 8.9772 0.00000 352 8.9893 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2532 2.00000 2 -28.2532 2.00000 3 -27.8897 2.00000 4 -27.8896 2.00000 5 -27.8163 2.00000 6 -27.8163 2.00000 7 -27.8103 2.00000 8 -27.8102 2.00000 9 -23.5810 2.00000 10 -23.5724 2.00000 11 -23.5155 2.00000 12 -23.5127 2.00000 13 -23.2747 2.00000 14 -23.2692 2.00000 15 -23.2149 2.00000 16 -23.2105 2.00000 17 -20.1325 2.00000 18 -20.0992 2.00000 19 -20.0795 2.00000 20 -20.0298 2.00000 21 -19.9634 2.00000 22 -19.9520 2.00000 23 -19.9224 2.00000 24 -19.9208 2.00000 25 -19.8772 2.00000 26 -19.8703 2.00000 27 -19.8290 2.00000 28 -19.8258 2.00000 29 -19.7413 2.00000 30 -19.7381 2.00000 31 -19.7166 2.00000 32 -19.7048 2.00000 33 -19.6965 2.00000 34 -19.6856 2.00000 35 -19.6795 2.00000 36 -19.6470 2.00000 37 -19.4350 2.00000 38 -19.4138 2.00000 39 -19.3946 2.00000 40 -19.3914 2.00000 41 -19.3428 2.00000 42 -19.3409 2.00000 43 -19.3251 2.00000 44 -19.3225 2.00000 45 -19.3039 2.00000 46 -19.2953 2.00000 47 -19.2531 2.00000 48 -19.2404 2.00000 49 -19.2227 2.00000 50 -19.1834 2.00000 51 -19.1157 2.00000 52 -19.1020 2.00000 53 -19.0966 2.00000 54 -19.0822 2.00000 55 -19.0402 2.00000 56 -19.0397 2.00000 57 -19.0357 2.00000 58 -19.0190 2.00000 59 -18.9804 2.00000 60 -18.9581 2.00000 61 -18.9237 2.00000 62 -18.8985 2.00000 63 -13.5472 2.00000 64 -13.5466 2.00000 65 -13.0119 2.00000 66 -13.0070 2.00000 67 -12.9229 2.00000 68 -12.9221 2.00000 69 -12.8776 2.00000 70 -12.8731 2.00000 71 -11.7539 2.00000 72 -11.7526 2.00000 73 -11.7523 2.00000 74 -11.7520 2.00000 75 -11.7300 2.00000 76 -11.7294 2.00000 77 -11.4258 2.00000 78 -11.4199 2.00000 79 -11.4008 2.00000 80 -11.3973 2.00000 81 -11.3905 2.00000 82 -11.3899 2.00000 83 -11.3808 2.00000 84 -11.3775 2.00000 85 -11.3563 2.00000 86 -11.3553 2.00000 87 -11.3301 2.00000 88 -11.3255 2.00000 89 -11.3025 2.00000 90 -11.3014 2.00000 91 -11.3006 2.00000 92 -11.2981 2.00000 93 -11.2891 2.00000 94 -11.2861 2.00000 95 -9.5850 2.00000 96 -9.4019 2.00000 97 -9.3762 2.00000 98 -9.2916 2.00000 99 -9.2090 2.00000 100 -9.0945 2.00000 101 -9.0772 2.00000 102 -8.9201 2.00000 103 -8.1285 2.00000 104 -8.1081 2.00000 105 -8.0364 2.00000 106 -7.8927 2.00000 107 -7.8816 2.00000 108 -7.8661 2.00000 109 -7.8197 2.00000 110 -7.7913 2.00000 111 -7.7647 2.00000 112 -7.6961 2.00000 113 -7.6843 2.00000 114 -7.6464 2.00000 115 -7.6267 2.00000 116 -7.5876 2.00000 117 -7.5847 2.00000 118 -7.5298 2.00000 119 -7.4827 2.00000 120 -7.4786 2.00000 121 -7.4490 2.00000 122 -7.3418 2.00000 123 -7.3279 2.00000 124 -7.2475 2.00000 125 -7.2260 2.00000 126 -7.1358 2.00000 127 -7.0550 2.00000 128 -7.0349 2.00000 129 -6.8930 2.00000 130 -6.8910 2.00000 131 -6.8376 2.00000 132 -6.8052 2.00000 133 -6.7345 2.00000 134 -6.7291 2.00000 135 -6.7036 2.00000 136 -6.6716 2.00000 137 -6.5606 2.00000 138 -6.5226 2.00000 139 -6.4895 2.00000 140 -6.4597 2.00000 141 -6.4441 2.00000 142 -6.3306 2.00000 143 -6.3261 2.00000 144 -6.2991 2.00000 145 -6.1114 2.00000 146 -6.0999 2.00000 147 -5.9157 2.00000 148 -5.8772 2.00000 149 -5.5378 2.00000 150 -5.4720 2.00000 151 -5.3410 2.00000 152 -5.3208 2.00000 153 -5.1611 2.00000 154 -5.0878 2.00000 155 -5.0462 2.00000 156 -5.0200 2.00000 157 -4.9917 2.00000 158 -4.8395 2.00000 159 -4.7573 2.00000 160 -4.7227 2.00000 161 -4.7091 2.00000 162 -4.6727 2.00000 163 -4.6351 2.00000 164 -4.5390 2.00000 165 -4.4858 2.00000 166 -4.4505 2.00000 167 -4.4177 2.00000 168 -4.3892 2.00000 169 -3.9580 2.00000 170 -3.9405 2.00000 171 -3.8895 2.00000 172 -3.7896 2.00000 173 -3.7569 2.00000 174 -3.7356 2.00000 175 -3.6526 2.00000 176 -3.6374 2.00000 177 -3.5595 2.00000 178 -3.4955 2.00000 179 -3.4898 2.00000 180 -3.4764 2.00000 181 -3.4662 2.00000 182 -3.4021 2.00000 183 -3.3705 2.00000 184 -3.3687 2.00000 185 -3.3467 2.00000 186 -3.3411 2.00000 187 -3.3029 2.00000 188 -3.2896 2.00000 189 -3.2880 2.00000 190 -3.2465 2.00000 191 -3.2298 2.00000 192 -3.2092 2.00000 193 -3.1832 2.00000 194 -3.1244 2.00000 195 -3.1044 2.00000 196 -3.0715 2.00000 197 -3.0420 2.00000 198 -3.0327 2.00000 199 -2.9706 2.00000 200 -2.9412 2.00000 201 -2.9023 2.00000 202 -2.8249 2.00000 203 -2.8121 2.00000 204 -2.7998 2.00000 205 -2.7833 2.00000 206 -2.7772 2.00000 207 -2.7080 2.00000 208 -2.6950 2.00000 209 -2.5654 2.00000 210 -2.5492 2.00000 211 -2.4728 2.00000 212 -2.4332 2.00000 213 -2.4155 2.00000 214 -2.4030 2.00000 215 -2.3670 2.00000 216 -2.3647 2.00000 217 -2.3230 2.00000 218 -2.2058 2.00000 219 -2.2047 2.00000 220 -2.1762 2.00000 221 -2.1159 2.00000 222 -2.1148 2.00000 223 -2.0543 2.00000 224 -1.9775 2.00000 225 -1.9597 2.00000 226 -1.9579 2.00000 227 -1.9561 2.00000 228 -1.9422 2.00000 229 -1.6966 2.00000 230 -1.6847 2.00000 231 -1.6823 2.00000 232 -1.6784 2.00000 233 -1.6646 2.00000 234 -1.6552 2.00000 235 -1.6024 2.00000 236 -1.5905 2.00000 237 -1.4921 2.00000 238 -1.4589 2.00000 239 -1.4462 2.00000 240 -1.3786 2.00000 241 -1.3588 2.00000 242 -1.3348 2.00000 243 -1.3302 2.00000 244 -1.3159 2.00000 245 -1.2932 2.00000 246 -1.2711 2.00000 247 -1.2377 2.00000 248 -1.2305 2.00000 249 -1.2133 2.00000 250 -1.1758 2.00000 251 -1.1722 2.00000 252 -1.1374 2.00000 253 -1.1302 2.00000 254 -1.1173 2.00000 255 -1.1059 2.00000 256 -1.0918 2.00000 257 -1.0766 2.00000 258 -1.0709 2.00000 259 -1.0685 2.00000 260 -1.0323 2.00000 261 -1.0273 2.00000 262 -1.0272 2.00000 263 -0.9948 2.00000 264 -0.9933 2.00000 265 -0.9916 2.00000 266 -0.9834 2.00000 267 -0.9387 2.00000 268 -0.9313 2.00000 269 -0.9293 2.00000 270 -0.8860 2.00000 271 -0.8734 2.00000 272 -0.8373 2.00000 273 -0.8310 2.00000 274 -0.8301 2.00000 275 -0.7524 2.00000 276 -0.7314 2.00000 277 -0.7224 2.00000 278 -0.7167 2.00000 279 -0.5336 2.00000 280 -0.5118 2.00000 281 4.9792 0.00000 282 5.2064 0.00000 283 5.9502 0.00000 284 5.9793 0.00000 285 6.0700 0.00000 286 6.1845 0.00000 287 6.3097 0.00000 288 6.5294 0.00000 289 6.5310 0.00000 290 6.5978 0.00000 291 6.7948 0.00000 292 6.8177 0.00000 293 6.8517 0.00000 294 6.9250 0.00000 295 7.0599 0.00000 296 7.0968 0.00000 297 7.1359 0.00000 298 7.1897 0.00000 299 7.1913 0.00000 300 7.3423 0.00000 301 7.3717 0.00000 302 7.4242 0.00000 303 7.4746 0.00000 304 7.5359 0.00000 305 7.5837 0.00000 306 7.6006 0.00000 307 7.6415 0.00000 308 7.6475 0.00000 309 7.7379 0.00000 310 7.8080 0.00000 311 7.8112 0.00000 312 7.8340 0.00000 313 7.8367 0.00000 314 7.8495 0.00000 315 7.8747 0.00000 316 7.9173 0.00000 317 7.9872 0.00000 318 8.0358 0.00000 319 8.0467 0.00000 320 8.0762 0.00000 321 8.1257 0.00000 322 8.1542 0.00000 323 8.1728 0.00000 324 8.1804 0.00000 325 8.2764 0.00000 326 8.2833 0.00000 327 8.2840 0.00000 328 8.3437 0.00000 329 8.3519 0.00000 330 8.3595 0.00000 331 8.3647 0.00000 332 8.4854 0.00000 333 8.5201 0.00000 334 8.5230 0.00000 335 8.5505 0.00000 336 8.5858 0.00000 337 8.5869 0.00000 338 8.6423 0.00000 339 8.6467 0.00000 340 8.6692 0.00000 341 8.6814 0.00000 342 8.7216 0.00000 343 8.7270 0.00000 344 8.7499 0.00000 345 8.8388 0.00000 346 8.8563 0.00000 347 8.8582 0.00000 348 8.8856 0.00000 349 8.9134 0.00000 350 8.9193 0.00000 351 8.9899 0.00000 352 8.9959 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2532 2.00000 2 -28.2532 2.00000 3 -27.8897 2.00000 4 -27.8897 2.00000 5 -27.8163 2.00000 6 -27.8163 2.00000 7 -27.8103 2.00000 8 -27.8103 2.00000 9 -23.5803 2.00000 10 -23.5732 2.00000 11 -23.5162 2.00000 12 -23.5119 2.00000 13 -23.2751 2.00000 14 -23.2688 2.00000 15 -23.2145 2.00000 16 -23.2109 2.00000 17 -20.1323 2.00000 18 -20.0992 2.00000 19 -20.0798 2.00000 20 -20.0301 2.00000 21 -19.9617 2.00000 22 -19.9509 2.00000 23 -19.9236 2.00000 24 -19.9231 2.00000 25 -19.8748 2.00000 26 -19.8704 2.00000 27 -19.8284 2.00000 28 -19.8281 2.00000 29 -19.7399 2.00000 30 -19.7398 2.00000 31 -19.7193 2.00000 32 -19.7025 2.00000 33 -19.6946 2.00000 34 -19.6843 2.00000 35 -19.6825 2.00000 36 -19.6465 2.00000 37 -19.4328 2.00000 38 -19.4139 2.00000 39 -19.3968 2.00000 40 -19.3919 2.00000 41 -19.3467 2.00000 42 -19.3372 2.00000 43 -19.3244 2.00000 44 -19.3233 2.00000 45 -19.3038 2.00000 46 -19.2945 2.00000 47 -19.2592 2.00000 48 -19.2359 2.00000 49 -19.2158 2.00000 50 -19.1886 2.00000 51 -19.1164 2.00000 52 -19.1017 2.00000 53 -19.0971 2.00000 54 -19.0816 2.00000 55 -19.0411 2.00000 56 -19.0389 2.00000 57 -19.0362 2.00000 58 -19.0183 2.00000 59 -18.9804 2.00000 60 -18.9580 2.00000 61 -18.9237 2.00000 62 -18.8987 2.00000 63 -13.5470 2.00000 64 -13.5468 2.00000 65 -13.0097 2.00000 66 -13.0093 2.00000 67 -12.9227 2.00000 68 -12.9223 2.00000 69 -12.8753 2.00000 70 -12.8751 2.00000 71 -11.7536 2.00000 72 -11.7531 2.00000 73 -11.7523 2.00000 74 -11.7520 2.00000 75 -11.7298 2.00000 76 -11.7296 2.00000 77 -11.4235 2.00000 78 -11.4234 2.00000 79 -11.3994 2.00000 80 -11.3991 2.00000 81 -11.3880 2.00000 82 -11.3876 2.00000 83 -11.3817 2.00000 84 -11.3809 2.00000 85 -11.3555 2.00000 86 -11.3555 2.00000 87 -11.3277 2.00000 88 -11.3276 2.00000 89 -11.3017 2.00000 90 -11.3013 2.00000 91 -11.3002 2.00000 92 -11.3000 2.00000 93 -11.2874 2.00000 94 -11.2873 2.00000 95 -9.5847 2.00000 96 -9.4016 2.00000 97 -9.3756 2.00000 98 -9.2845 2.00000 99 -9.2104 2.00000 100 -9.1032 2.00000 101 -9.0797 2.00000 102 -8.9151 2.00000 103 -8.1284 2.00000 104 -8.1064 2.00000 105 -8.0385 2.00000 106 -7.8993 2.00000 107 -7.8899 2.00000 108 -7.8441 2.00000 109 -7.8192 2.00000 110 -7.7883 2.00000 111 -7.7548 2.00000 112 -7.7430 2.00000 113 -7.7026 2.00000 114 -7.6161 2.00000 115 -7.6029 2.00000 116 -7.5778 2.00000 117 -7.5758 2.00000 118 -7.5556 2.00000 119 -7.4853 2.00000 120 -7.4692 2.00000 121 -7.4392 2.00000 122 -7.3437 2.00000 123 -7.3401 2.00000 124 -7.2448 2.00000 125 -7.2399 2.00000 126 -7.1273 2.00000 127 -7.0560 2.00000 128 -7.0313 2.00000 129 -6.9112 2.00000 130 -6.8769 2.00000 131 -6.8377 2.00000 132 -6.8136 2.00000 133 -6.7379 2.00000 134 -6.7095 2.00000 135 -6.7091 2.00000 136 -6.6954 2.00000 137 -6.5468 2.00000 138 -6.4947 2.00000 139 -6.4858 2.00000 140 -6.4817 2.00000 141 -6.4410 2.00000 142 -6.3262 2.00000 143 -6.3197 2.00000 144 -6.3167 2.00000 145 -6.1115 2.00000 146 -6.0984 2.00000 147 -5.9061 2.00000 148 -5.8878 2.00000 149 -5.5152 2.00000 150 -5.4816 2.00000 151 -5.3457 2.00000 152 -5.3388 2.00000 153 -5.1249 2.00000 154 -5.1216 2.00000 155 -5.0605 2.00000 156 -5.0210 2.00000 157 -4.9190 2.00000 158 -4.9028 2.00000 159 -4.7299 2.00000 160 -4.7144 2.00000 161 -4.7092 2.00000 162 -4.6866 2.00000 163 -4.5988 2.00000 164 -4.5898 2.00000 165 -4.4853 2.00000 166 -4.4557 2.00000 167 -4.4228 2.00000 168 -4.3846 2.00000 169 -3.9622 2.00000 170 -3.9479 2.00000 171 -3.8794 2.00000 172 -3.7722 2.00000 173 -3.7563 2.00000 174 -3.7446 2.00000 175 -3.6592 2.00000 176 -3.6268 2.00000 177 -3.5451 2.00000 178 -3.5024 2.00000 179 -3.4949 2.00000 180 -3.4885 2.00000 181 -3.4792 2.00000 182 -3.3896 2.00000 183 -3.3792 2.00000 184 -3.3693 2.00000 185 -3.3515 2.00000 186 -3.3212 2.00000 187 -3.3206 2.00000 188 -3.2881 2.00000 189 -3.2654 2.00000 190 -3.2440 2.00000 191 -3.2279 2.00000 192 -3.2031 2.00000 193 -3.1957 2.00000 194 -3.1036 2.00000 195 -3.0944 2.00000 196 -3.0869 2.00000 197 -3.0304 2.00000 198 -3.0226 2.00000 199 -2.9492 2.00000 200 -2.9462 2.00000 201 -2.8965 2.00000 202 -2.8904 2.00000 203 -2.8174 2.00000 204 -2.8033 2.00000 205 -2.7832 2.00000 206 -2.7576 2.00000 207 -2.7127 2.00000 208 -2.7025 2.00000 209 -2.5584 2.00000 210 -2.5294 2.00000 211 -2.4694 2.00000 212 -2.4346 2.00000 213 -2.4131 2.00000 214 -2.4085 2.00000 215 -2.3713 2.00000 216 -2.3515 2.00000 217 -2.3306 2.00000 218 -2.2290 2.00000 219 -2.2163 2.00000 220 -2.1514 2.00000 221 -2.1209 2.00000 222 -2.1076 2.00000 223 -2.0602 2.00000 224 -1.9740 2.00000 225 -1.9738 2.00000 226 -1.9673 2.00000 227 -1.9612 2.00000 228 -1.9353 2.00000 229 -1.7035 2.00000 230 -1.6808 2.00000 231 -1.6712 2.00000 232 -1.6712 2.00000 233 -1.6701 2.00000 234 -1.6489 2.00000 235 -1.6089 2.00000 236 -1.5750 2.00000 237 -1.5015 2.00000 238 -1.4574 2.00000 239 -1.4477 2.00000 240 -1.3793 2.00000 241 -1.3602 2.00000 242 -1.3405 2.00000 243 -1.3257 2.00000 244 -1.3135 2.00000 245 -1.2860 2.00000 246 -1.2734 2.00000 247 -1.2645 2.00000 248 -1.2201 2.00000 249 -1.2024 2.00000 250 -1.1832 2.00000 251 -1.1601 2.00000 252 -1.1565 2.00000 253 -1.1425 2.00000 254 -1.1334 2.00000 255 -1.1216 2.00000 256 -1.0860 2.00000 257 -1.0742 2.00000 258 -1.0477 2.00000 259 -1.0343 2.00000 260 -1.0341 2.00000 261 -1.0088 2.00000 262 -1.0035 2.00000 263 -0.9963 2.00000 264 -0.9925 2.00000 265 -0.9868 2.00000 266 -0.9702 2.00000 267 -0.9687 2.00000 268 -0.9493 2.00000 269 -0.9146 2.00000 270 -0.8940 2.00000 271 -0.8668 2.00000 272 -0.8650 2.00000 273 -0.8318 2.00000 274 -0.8276 2.00000 275 -0.7824 2.00000 276 -0.7409 2.00000 277 -0.7242 2.00000 278 -0.6685 2.00000 279 -0.5355 2.00000 280 -0.5260 2.00000 281 5.1527 0.00000 282 5.4590 0.00000 283 5.5192 0.00000 284 5.6032 0.00000 285 6.1247 0.00000 286 6.1888 0.00000 287 6.3593 0.00000 288 6.4980 0.00000 289 6.5160 0.00000 290 6.6527 0.00000 291 6.8325 0.00000 292 6.8585 0.00000 293 6.9565 0.00000 294 7.0901 0.00000 295 7.1069 0.00000 296 7.1347 0.00000 297 7.1725 0.00000 298 7.2535 0.00000 299 7.2714 0.00000 300 7.2897 0.00000 301 7.3898 0.00000 302 7.4154 0.00000 303 7.4302 0.00000 304 7.5599 0.00000 305 7.5751 0.00000 306 7.5984 0.00000 307 7.6471 0.00000 308 7.6684 0.00000 309 7.6837 0.00000 310 7.7235 0.00000 311 7.7886 0.00000 312 7.8216 0.00000 313 7.8225 0.00000 314 7.8642 0.00000 315 7.9040 0.00000 316 7.9358 0.00000 317 7.9583 0.00000 318 7.9738 0.00000 319 8.0387 0.00000 320 8.0533 0.00000 321 8.0975 0.00000 322 8.1574 0.00000 323 8.1912 0.00000 324 8.1994 0.00000 325 8.2318 0.00000 326 8.2490 0.00000 327 8.2870 0.00000 328 8.2941 0.00000 329 8.3454 0.00000 330 8.3738 0.00000 331 8.4014 0.00000 332 8.4036 0.00000 333 8.4185 0.00000 334 8.4962 0.00000 335 8.5291 0.00000 336 8.5639 0.00000 337 8.5939 0.00000 338 8.6020 0.00000 339 8.6166 0.00000 340 8.6868 0.00000 341 8.7049 0.00000 342 8.7484 0.00000 343 8.7869 0.00000 344 8.8259 0.00000 345 8.8418 0.00000 346 8.8668 0.00000 347 8.9024 0.00000 348 8.9132 0.00000 349 8.9263 0.00000 350 8.9580 0.00000 351 8.9979 0.00000 352 9.0246 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2532 2.00000 2 -28.2532 2.00000 3 -27.8897 2.00000 4 -27.8896 2.00000 5 -27.8163 2.00000 6 -27.8163 2.00000 7 -27.8103 2.00000 8 -27.8102 2.00000 9 -23.5796 2.00000 10 -23.5739 2.00000 11 -23.5170 2.00000 12 -23.5111 2.00000 13 -23.2755 2.00000 14 -23.2683 2.00000 15 -23.2140 2.00000 16 -23.2114 2.00000 17 -20.1325 2.00000 18 -20.0994 2.00000 19 -20.0794 2.00000 20 -20.0292 2.00000 21 -19.9603 2.00000 22 -19.9517 2.00000 23 -19.9279 2.00000 24 -19.9215 2.00000 25 -19.8720 2.00000 26 -19.8707 2.00000 27 -19.8298 2.00000 28 -19.8281 2.00000 29 -19.7414 2.00000 30 -19.7384 2.00000 31 -19.7209 2.00000 32 -19.6992 2.00000 33 -19.6944 2.00000 34 -19.6858 2.00000 35 -19.6833 2.00000 36 -19.6458 2.00000 37 -19.4305 2.00000 38 -19.4140 2.00000 39 -19.3985 2.00000 40 -19.3924 2.00000 41 -19.3511 2.00000 42 -19.3340 2.00000 43 -19.3256 2.00000 44 -19.3212 2.00000 45 -19.3038 2.00000 46 -19.2939 2.00000 47 -19.2649 2.00000 48 -19.2285 2.00000 49 -19.2130 2.00000 50 -19.1924 2.00000 51 -19.1166 2.00000 52 -19.1018 2.00000 53 -19.0975 2.00000 54 -19.0817 2.00000 55 -19.0419 2.00000 56 -19.0379 2.00000 57 -19.0368 2.00000 58 -19.0176 2.00000 59 -18.9804 2.00000 60 -18.9579 2.00000 61 -18.9237 2.00000 62 -18.8989 2.00000 63 -13.5474 2.00000 64 -13.5464 2.00000 65 -13.0115 2.00000 66 -13.0074 2.00000 67 -12.9233 2.00000 68 -12.9215 2.00000 69 -12.8776 2.00000 70 -12.8729 2.00000 71 -11.7545 2.00000 72 -11.7526 2.00000 73 -11.7523 2.00000 74 -11.7517 2.00000 75 -11.7299 2.00000 76 -11.7295 2.00000 77 -11.4257 2.00000 78 -11.4201 2.00000 79 -11.4012 2.00000 80 -11.3969 2.00000 81 -11.3910 2.00000 82 -11.3894 2.00000 83 -11.3802 2.00000 84 -11.3786 2.00000 85 -11.3560 2.00000 86 -11.3559 2.00000 87 -11.3303 2.00000 88 -11.3251 2.00000 89 -11.3027 2.00000 90 -11.3021 2.00000 91 -11.3001 2.00000 92 -11.2978 2.00000 93 -11.2891 2.00000 94 -11.2859 2.00000 95 -9.5840 2.00000 96 -9.4013 2.00000 97 -9.3748 2.00000 98 -9.2769 2.00000 99 -9.2139 2.00000 100 -9.1068 2.00000 101 -9.0866 2.00000 102 -8.9102 2.00000 103 -8.1297 2.00000 104 -8.1052 2.00000 105 -8.0393 2.00000 106 -7.9108 2.00000 107 -7.8763 2.00000 108 -7.8474 2.00000 109 -7.8181 2.00000 110 -7.7919 2.00000 111 -7.7810 2.00000 112 -7.7054 2.00000 113 -7.6871 2.00000 114 -7.6442 2.00000 115 -7.6172 2.00000 116 -7.5751 2.00000 117 -7.5750 2.00000 118 -7.5184 2.00000 119 -7.4878 2.00000 120 -7.4730 2.00000 121 -7.4380 2.00000 122 -7.3626 2.00000 123 -7.3393 2.00000 124 -7.2650 2.00000 125 -7.2230 2.00000 126 -7.1181 2.00000 127 -7.0566 2.00000 128 -7.0187 2.00000 129 -6.9120 2.00000 130 -6.8991 2.00000 131 -6.8296 2.00000 132 -6.7805 2.00000 133 -6.7741 2.00000 134 -6.7636 2.00000 135 -6.6951 2.00000 136 -6.6664 2.00000 137 -6.5261 2.00000 138 -6.4928 2.00000 139 -6.4885 2.00000 140 -6.4839 2.00000 141 -6.4400 2.00000 142 -6.3422 2.00000 143 -6.3252 2.00000 144 -6.2990 2.00000 145 -6.1246 2.00000 146 -6.0818 2.00000 147 -5.9003 2.00000 148 -5.8993 2.00000 149 -5.5336 2.00000 150 -5.4238 2.00000 151 -5.3805 2.00000 152 -5.3358 2.00000 153 -5.1448 2.00000 154 -5.1093 2.00000 155 -5.0628 2.00000 156 -5.0138 2.00000 157 -4.9792 2.00000 158 -4.8351 2.00000 159 -4.7294 2.00000 160 -4.7084 2.00000 161 -4.7073 2.00000 162 -4.6943 2.00000 163 -4.6388 2.00000 164 -4.5711 2.00000 165 -4.4787 2.00000 166 -4.4630 2.00000 167 -4.4199 2.00000 168 -4.3894 2.00000 169 -3.9626 2.00000 170 -3.9406 2.00000 171 -3.8941 2.00000 172 -3.7769 2.00000 173 -3.7658 2.00000 174 -3.7186 2.00000 175 -3.6444 2.00000 176 -3.6145 2.00000 177 -3.5316 2.00000 178 -3.5279 2.00000 179 -3.5098 2.00000 180 -3.4837 2.00000 181 -3.4643 2.00000 182 -3.4241 2.00000 183 -3.3865 2.00000 184 -3.3573 2.00000 185 -3.3198 2.00000 186 -3.3152 2.00000 187 -3.3115 2.00000 188 -3.2774 2.00000 189 -3.2710 2.00000 190 -3.2447 2.00000 191 -3.2424 2.00000 192 -3.1986 2.00000 193 -3.1970 2.00000 194 -3.1262 2.00000 195 -3.1119 2.00000 196 -3.0963 2.00000 197 -3.0266 2.00000 198 -2.9993 2.00000 199 -2.9616 2.00000 200 -2.9324 2.00000 201 -2.8862 2.00000 202 -2.8825 2.00000 203 -2.8316 2.00000 204 -2.8060 2.00000 205 -2.7837 2.00000 206 -2.7383 2.00000 207 -2.7087 2.00000 208 -2.6963 2.00000 209 -2.5941 2.00000 210 -2.5121 2.00000 211 -2.4571 2.00000 212 -2.4528 2.00000 213 -2.4111 2.00000 214 -2.3914 2.00000 215 -2.3804 2.00000 216 -2.3523 2.00000 217 -2.3312 2.00000 218 -2.2268 2.00000 219 -2.1989 2.00000 220 -2.1645 2.00000 221 -2.1299 2.00000 222 -2.1170 2.00000 223 -2.0621 2.00000 224 -1.9997 2.00000 225 -1.9667 2.00000 226 -1.9578 2.00000 227 -1.9547 2.00000 228 -1.9476 2.00000 229 -1.6994 2.00000 230 -1.6875 2.00000 231 -1.6683 2.00000 232 -1.6652 2.00000 233 -1.6599 2.00000 234 -1.6521 2.00000 235 -1.6005 2.00000 236 -1.5733 2.00000 237 -1.4896 2.00000 238 -1.4633 2.00000 239 -1.4443 2.00000 240 -1.4103 2.00000 241 -1.3559 2.00000 242 -1.3467 2.00000 243 -1.3354 2.00000 244 -1.3285 2.00000 245 -1.3097 2.00000 246 -1.2851 2.00000 247 -1.2295 2.00000 248 -1.2283 2.00000 249 -1.1809 2.00000 250 -1.1752 2.00000 251 -1.1752 2.00000 252 -1.1524 2.00000 253 -1.1238 2.00000 254 -1.0921 2.00000 255 -1.0908 2.00000 256 -1.0847 2.00000 257 -1.0757 2.00000 258 -1.0743 2.00000 259 -1.0643 2.00000 260 -1.0461 2.00000 261 -1.0221 2.00000 262 -1.0043 2.00000 263 -1.0003 2.00000 264 -0.9950 2.00000 265 -0.9858 2.00000 266 -0.9647 2.00000 267 -0.9463 2.00000 268 -0.9237 2.00000 269 -0.9153 2.00000 270 -0.8941 2.00000 271 -0.8864 2.00000 272 -0.8644 2.00000 273 -0.8319 2.00000 274 -0.8255 2.00000 275 -0.7945 2.00000 276 -0.7501 2.00000 277 -0.7183 2.00000 278 -0.6767 2.00000 279 -0.5261 2.00000 280 -0.5241 2.00000 281 5.2413 0.00000 282 5.4730 0.00000 283 5.6795 0.00000 284 5.7129 0.00000 285 5.7933 0.00000 286 5.9369 0.00000 287 6.0993 0.00000 288 6.4377 0.00000 289 6.7395 0.00000 290 6.7658 0.00000 291 6.9057 0.00000 292 7.0067 0.00000 293 7.0135 0.00000 294 7.0705 0.00000 295 7.1081 0.00000 296 7.1589 0.00000 297 7.1891 0.00000 298 7.2153 0.00000 299 7.2584 0.00000 300 7.3514 0.00000 301 7.3999 0.00000 302 7.4783 0.00000 303 7.5247 0.00000 304 7.5341 0.00000 305 7.5533 0.00000 306 7.6239 0.00000 307 7.6603 0.00000 308 7.6671 0.00000 309 7.6844 0.00000 310 7.7729 0.00000 311 7.7828 0.00000 312 7.7987 0.00000 313 7.8052 0.00000 314 7.8773 0.00000 315 7.8930 0.00000 316 7.9192 0.00000 317 7.9584 0.00000 318 7.9790 0.00000 319 8.0085 0.00000 320 8.0361 0.00000 321 8.0582 0.00000 322 8.0950 0.00000 323 8.1242 0.00000 324 8.1812 0.00000 325 8.1881 0.00000 326 8.2183 0.00000 327 8.2353 0.00000 328 8.3049 0.00000 329 8.3567 0.00000 330 8.3855 0.00000 331 8.3989 0.00000 332 8.4366 0.00000 333 8.4755 0.00000 334 8.5206 0.00000 335 8.5262 0.00000 336 8.5643 0.00000 337 8.5998 0.00000 338 8.6096 0.00000 339 8.6257 0.00000 340 8.6265 0.00000 341 8.6864 0.00000 342 8.7044 0.00000 343 8.7153 0.00000 344 8.8099 0.00000 345 8.8140 0.00000 346 8.9081 0.00000 347 8.9279 0.00000 348 8.9488 0.00000 349 8.9891 0.00000 350 8.9946 0.00000 351 9.0150 0.00000 352 9.0247 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.709 0.090 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.090 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.797 -0.000 0.000 -16.549 -0.000 0.000 -0.001 -0.001 -0.000 -16.799 0.000 -0.000 -16.551 0.000 -0.001 -0.001 0.000 0.000 -16.798 0.000 0.000 -16.550 -0.000 -0.000 -16.549 -0.000 0.000 -16.297 -0.000 0.000 -0.001 -0.001 -0.000 -16.551 0.000 -0.000 -16.299 0.000 -0.001 -0.001 0.000 0.000 -16.550 0.000 0.000 -16.298 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.013 -0.020 0.000 0.013 0.020 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.071 0.006 0.000 -0.062 0.005 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.179 0.000 0.000 -1.180 0.000 0.000 0.030 0.006 0.000 0.000 0.000 -0.013 0.071 0.000 3.048 -0.050 0.000 -1.076 0.048 0.000 0.000 0.029 -0.014 -0.005 -0.020 0.006 0.000 -0.050 3.234 0.000 0.048 -1.240 0.000 0.000 -0.016 -0.010 -0.010 0.000 0.000 -1.180 0.000 0.000 1.193 0.000 0.000 -0.024 -0.006 0.000 0.000 0.000 0.013 -0.062 0.000 -1.076 0.048 0.000 1.114 -0.048 0.000 0.000 -0.024 0.014 0.005 0.020 0.005 0.000 0.048 -1.240 0.000 -0.048 1.257 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.029 -0.016 0.000 -0.024 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.014 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908199 Edisp (eV): -12.29950 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.90682 1126.90682 1126.90682 Ewald -5131.52872 -8221.06801 -7131.63242 0.00000 -0.00013 381.59211 Hartree 6066.90633 3982.70773 4421.06105 -0.00000 -0.00000 265.90287 E(xc) -2508.45799 -2513.26727 -2509.53125 0.00003 0.00000 1.11352 Local -9187.94868 -4237.85442 -5545.94599 0.00026 0.00003 -630.19110 n-local -683.54191 -693.05440 -683.06834 0.00273 -0.00304 -2.37950 augment 156.68945 170.71269 155.59638 -0.00036 0.00006 -0.41546 Kinetic 10175.09309 10400.01190 10180.12831 0.06537 -0.00079 -15.77197 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99940 -15.00877 -13.65198 0.00000 -0.00000 0.44115 ------------------------------------------------------------------------------------- Total 0.11899 0.08627 -0.13743 0.00000 0.00000 0.29163 in kB 0.12442 0.09021 -0.14370 0.00000 0.00000 0.30493 external pressure = 0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.28 direct lattice vectors reciprocal lattice vectors 19.912088207 0.000000000 -0.220226997 0.050274440 -0.062231872 0.004854429 9.956044104 8.034468314 -0.110113498 0.000000000 0.124463743 0.000000000 -0.925802157 0.000000000 9.587982596 0.001154757 0.000000000 0.104408729 length of vectors 19.913306021 12.794046282 9.632575974 0.080149177 0.124463743 0.104415115 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 -.539E-06 0.544E+02 0.126E+03 -.103E-04 -.548E+02 0.450E+00 0.000E+00 0.379E+00 -.162E-02 0.979E-07 0.433E-02 0.126E+03 0.539E-06 -.544E+02 -.126E+03 0.103E-04 0.548E+02 -.450E+00 0.000E+00 -.379E+00 0.162E-02 -.979E-07 -.433E-02 -.140E+03 -.203E-05 0.599E+02 0.140E+03 0.195E-04 -.602E+02 0.607E+00 0.000E+00 0.284E+00 0.226E-02 -.941E-07 -.789E-03 0.140E+03 0.203E-05 -.599E+02 -.140E+03 -.195E-04 0.602E+02 -.607E+00 0.000E+00 -.284E+00 -.226E-02 0.941E-07 0.789E-03 -.357E+02 -.747E+02 -.639E+02 0.351E+02 0.742E+02 0.644E+02 0.543E+00 0.543E+00 -.400E+00 -.116E-02 0.698E-03 -.284E-02 0.357E+02 -.747E+02 0.639E+02 -.351E+02 0.742E+02 -.644E+02 -.543E+00 0.543E+00 0.400E+00 0.116E-02 0.698E-03 0.284E-02 0.357E+02 0.747E+02 0.639E+02 -.351E+02 -.742E+02 -.644E+02 -.543E+00 -.543E+00 0.400E+00 0.116E-02 -.698E-03 0.284E-02 -.357E+02 0.747E+02 -.639E+02 0.351E+02 -.742E+02 0.644E+02 0.543E+00 -.543E+00 -.400E+00 -.116E-02 -.698E-03 -.284E-02 -.773E-12 -.268E-13 -.220E-11 0.924E-13 -.984E-12 0.682E-12 -.258E-25 0.000E+00 0.000E+00 -.169E-12 0.421E-12 0.405E-12 -.198E-13 0.516E-13 0.297E-13 0.836E-12 0.167E-12 0.628E-12 0.113E-25 0.000E+00 0.000E+00 -.923E-12 -.382E-12 -.103E-11 -.485E-13 -.891E-14 -.204E-13 0.500E-12 -.326E-12 -.657E-12 0.258E-25 0.000E+00 -.207E-24 0.399E-11 0.131E-11 -.323E-12 0.104E-11 0.318E-11 0.228E-11 -.210E-12 -.736E-13 0.201E-12 -.775E-25 0.000E+00 0.000E+00 -.850E-13 -.507E-12 -.121E-11 -.125E+01 0.608E+00 0.156E+01 0.124E+01 -.443E+00 -.192E+01 0.292E-01 -.143E+00 0.347E+00 -.593E-03 0.698E-03 0.455E-03 0.125E+01 0.608E+00 -.156E+01 -.124E+01 -.443E+00 0.192E+01 -.292E-01 -.143E+00 -.347E+00 0.593E-03 0.698E-03 -.455E-03 0.125E+01 -.608E+00 -.156E+01 -.124E+01 0.443E+00 0.192E+01 -.292E-01 0.143E+00 -.347E+00 0.593E-03 -.698E-03 -.455E-03 -.125E+01 -.608E+00 0.156E+01 0.124E+01 0.443E+00 -.192E+01 0.292E-01 0.143E+00 0.347E+00 -.593E-03 -.698E-03 0.455E-03 -.539E+02 0.496E+01 -.594E+01 0.530E+02 -.690E+01 0.647E+01 0.906E+00 0.194E+01 -.571E+00 0.448E-03 0.145E-02 0.192E-02 0.539E+02 0.496E+01 0.594E+01 -.530E+02 -.690E+01 -.647E+01 -.906E+00 0.194E+01 0.571E+00 -.448E-03 0.145E-02 -.192E-02 0.539E+02 -.496E+01 0.594E+01 -.530E+02 0.690E+01 -.647E+01 -.906E+00 -.194E+01 0.571E+00 -.448E-03 -.145E-02 -.192E-02 -.539E+02 -.496E+01 -.594E+01 0.530E+02 0.690E+01 0.647E+01 0.906E+00 -.194E+01 -.571E+00 0.448E-03 -.145E-02 0.192E-02 0.520E+02 -.429E+01 0.129E+02 -.545E+02 0.578E+01 -.128E+02 0.250E+01 -.150E+01 -.956E-01 -.131E-02 0.169E-02 0.829E-03 -.520E+02 -.429E+01 -.129E+02 0.545E+02 0.578E+01 0.128E+02 -.250E+01 -.150E+01 0.956E-01 0.131E-02 0.169E-02 -.829E-03 -.520E+02 0.429E+01 -.129E+02 0.545E+02 -.578E+01 0.128E+02 -.250E+01 0.150E+01 0.956E-01 0.131E-02 -.169E-02 -.829E-03 0.520E+02 0.429E+01 0.129E+02 -.545E+02 -.578E+01 -.128E+02 0.250E+01 0.150E+01 -.956E-01 -.131E-02 -.169E-02 0.829E-03 0.126E+02 -.198E-06 -.558E+02 -.130E+02 0.104E-04 0.561E+02 0.387E+00 0.000E+00 -.244E+00 0.484E-02 -.772E-07 -.128E-02 -.126E+02 0.198E-06 0.558E+02 0.130E+02 -.104E-04 -.561E+02 -.387E+00 0.000E+00 0.244E+00 -.484E-02 0.772E-07 0.128E-02 0.369E+02 -.544E-07 0.757E+02 -.374E+02 0.778E-05 -.761E+02 0.608E+00 0.000E+00 0.432E+00 0.270E-02 -.827E-07 -.497E-02 -.369E+02 0.544E-07 -.757E+02 0.374E+02 -.778E-05 0.761E+02 -.608E+00 0.000E+00 -.432E+00 -.270E-02 0.827E-07 0.497E-02 0.213E+02 -.822E+02 0.313E+02 -.215E+02 0.824E+02 -.317E+02 0.223E+00 -.165E+00 0.388E+00 0.959E-03 -.201E-02 0.134E-02 -.213E+02 -.822E+02 -.313E+02 0.215E+02 0.824E+02 0.317E+02 -.223E+00 -.165E+00 -.388E+00 -.959E-03 -.201E-02 -.134E-02 -.213E+02 0.822E+02 -.313E+02 0.215E+02 -.824E+02 0.317E+02 -.223E+00 0.165E+00 -.388E+00 -.959E-03 0.201E-02 -.134E-02 0.213E+02 0.822E+02 0.313E+02 -.215E+02 -.824E+02 -.317E+02 0.223E+00 0.165E+00 0.388E+00 0.959E-03 0.201E-02 0.134E-02 0.243E+02 -.228E+03 0.100E+03 -.343E+02 0.264E+03 -.120E+03 0.100E+02 -.353E+02 0.202E+02 0.499E-03 0.505E-02 -.600E-02 -.243E+02 -.228E+03 -.100E+03 0.343E+02 0.264E+03 0.120E+03 -.100E+02 -.353E+02 -.202E+02 -.499E-03 0.505E-02 0.600E-02 -.243E+02 0.228E+03 -.100E+03 0.343E+02 -.264E+03 0.120E+03 -.100E+02 0.353E+02 -.202E+02 -.499E-03 -.505E-02 0.600E-02 0.243E+02 0.228E+03 0.100E+03 -.343E+02 -.264E+03 -.120E+03 0.100E+02 0.353E+02 0.202E+02 0.499E-03 -.505E-02 -.600E-02 0.106E+02 0.236E+03 0.113E+03 -.194E+02 -.271E+03 -.135E+03 0.880E+01 0.359E+02 0.223E+02 0.369E-02 0.397E-02 0.459E-02 -.106E+02 0.236E+03 -.113E+03 0.194E+02 -.271E+03 0.135E+03 -.880E+01 0.359E+02 -.223E+02 -.369E-02 0.397E-02 -.459E-02 -.106E+02 -.236E+03 -.113E+03 0.194E+02 0.271E+03 0.135E+03 -.880E+01 -.359E+02 -.223E+02 -.369E-02 -.397E-02 -.459E-02 0.106E+02 -.236E+03 0.113E+03 -.194E+02 0.271E+03 -.135E+03 0.880E+01 -.359E+02 0.223E+02 0.369E-02 -.397E-02 0.459E-02 0.354E+02 0.143E+02 -.235E+03 -.495E+02 -.162E+02 0.276E+03 0.142E+02 0.193E+01 -.411E+02 0.414E-02 -.476E-03 -.213E-03 -.354E+02 0.143E+02 0.235E+03 0.495E+02 -.162E+02 -.276E+03 -.142E+02 0.193E+01 0.411E+02 -.414E-02 -.476E-03 0.213E-03 -.354E+02 -.143E+02 0.235E+03 0.495E+02 0.162E+02 -.276E+03 -.142E+02 -.193E+01 0.411E+02 -.414E-02 0.476E-03 0.213E-03 0.354E+02 -.143E+02 -.235E+03 -.495E+02 0.162E+02 0.276E+03 0.142E+02 -.193E+01 -.411E+02 0.414E-02 0.476E-03 -.213E-03 -.122E+02 -.204E+03 0.986E+02 0.383E+01 0.238E+03 -.115E+03 0.839E+01 -.340E+02 0.163E+02 -.108E-02 0.183E-02 0.428E-02 0.122E+02 -.204E+03 -.986E+02 -.383E+01 0.238E+03 0.115E+03 -.839E+01 -.340E+02 -.163E+02 0.108E-02 0.183E-02 -.428E-02 0.122E+02 0.204E+03 -.986E+02 -.383E+01 -.238E+03 0.115E+03 -.839E+01 0.340E+02 -.163E+02 0.108E-02 -.183E-02 -.428E-02 -.122E+02 0.204E+03 0.986E+02 0.383E+01 -.238E+03 -.115E+03 0.839E+01 0.340E+02 0.163E+02 -.108E-02 -.183E-02 0.428E-02 0.719E+01 0.196E+03 0.103E+03 -.175E+02 -.228E+03 -.119E+03 0.104E+02 0.322E+02 0.162E+02 0.272E-03 -.525E-03 -.408E-02 -.719E+01 0.196E+03 -.103E+03 0.175E+02 -.228E+03 0.119E+03 -.104E+02 0.322E+02 -.162E+02 -.272E-03 -.525E-03 0.408E-02 -.719E+01 -.196E+03 -.103E+03 0.175E+02 0.228E+03 0.119E+03 -.104E+02 -.322E+02 -.162E+02 -.272E-03 0.525E-03 0.408E-02 0.719E+01 -.196E+03 0.103E+03 -.175E+02 0.228E+03 -.119E+03 0.104E+02 -.322E+02 0.162E+02 0.272E-03 0.525E-03 -.408E-02 0.253E+02 -.130E+02 -.225E+03 -.378E+02 0.146E+02 0.263E+03 0.126E+02 -.163E+01 -.388E+02 0.184E-02 0.630E-03 -.407E-02 -.253E+02 -.130E+02 0.225E+03 0.378E+02 0.146E+02 -.263E+03 -.126E+02 -.163E+01 0.388E+02 -.184E-02 0.630E-03 0.407E-02 -.253E+02 0.130E+02 0.225E+03 0.378E+02 -.146E+02 -.263E+03 -.126E+02 0.163E+01 0.388E+02 -.184E-02 -.630E-03 0.407E-02 0.253E+02 0.130E+02 -.225E+03 -.378E+02 -.146E+02 0.263E+03 0.126E+02 0.163E+01 -.388E+02 0.184E-02 -.630E-03 -.407E-02 -.247E+03 -.466E+02 -.122E+02 0.288E+03 0.529E+02 0.161E+02 -.404E+02 -.630E+01 -.388E+01 -.123E-02 0.589E-03 0.599E-02 0.247E+03 -.466E+02 0.122E+02 -.288E+03 0.529E+02 -.161E+02 0.404E+02 -.630E+01 0.388E+01 0.123E-02 0.589E-03 -.599E-02 0.247E+03 0.466E+02 0.122E+02 -.288E+03 -.529E+02 -.161E+02 0.404E+02 0.630E+01 0.388E+01 0.123E-02 -.589E-03 -.599E-02 -.247E+03 0.466E+02 -.122E+02 0.288E+03 -.529E+02 0.161E+02 -.404E+02 0.630E+01 -.388E+01 -.123E-02 -.589E-03 0.599E-02 -.279E+03 0.169E+02 -.238E+01 0.326E+03 -.185E+02 0.338E+01 -.469E+02 0.164E+01 -.101E+01 0.109E-02 0.355E-03 -.131E-02 0.279E+03 0.169E+02 0.238E+01 -.326E+03 -.185E+02 -.338E+01 0.469E+02 0.164E+01 0.101E+01 -.109E-02 0.355E-03 0.131E-02 0.279E+03 -.169E+02 0.238E+01 -.326E+03 0.185E+02 -.338E+01 0.469E+02 -.164E+01 0.101E+01 -.109E-02 -.355E-03 0.131E-02 -.279E+03 -.169E+02 -.238E+01 0.326E+03 0.185E+02 0.338E+01 -.469E+02 -.164E+01 -.101E+01 0.109E-02 -.355E-03 -.131E-02 -.129E+02 0.570E-05 -.124E+03 -.973E+00 0.206E-05 0.912E+02 0.138E+02 -.271E-19 0.325E+02 0.972E-02 0.139E-06 -.143E-02 0.129E+02 -.570E-05 0.124E+03 0.973E+00 -.206E-05 -.912E+02 -.138E+02 0.271E-19 -.325E+02 -.972E-02 -.139E-06 0.143E-02 0.698E+00 0.336E-05 -.110E+03 -.488E+01 -.392E-06 0.774E+02 0.418E+01 0.000E+00 0.329E+02 0.384E-04 0.835E-08 -.404E-02 -.698E+00 -.336E-05 0.110E+03 0.488E+01 0.392E-06 -.774E+02 -.418E+01 0.000E+00 -.329E+02 -.384E-04 -.834E-08 0.404E-02 0.269E+02 0.531E+02 -.651E+00 -.318E+02 -.212E+02 -.967E+01 0.485E+01 -.319E+02 0.103E+02 -.556E-02 0.526E-02 -.696E-02 -.269E+02 0.531E+02 0.651E+00 0.318E+02 -.212E+02 0.967E+01 -.485E+01 -.319E+02 -.103E+02 0.556E-02 0.526E-02 0.696E-02 -.269E+02 -.531E+02 0.651E+00 0.318E+02 0.212E+02 0.967E+01 -.485E+01 0.319E+02 -.103E+02 0.556E-02 -.526E-02 0.696E-02 0.269E+02 -.531E+02 -.651E+00 -.318E+02 0.212E+02 -.967E+01 0.485E+01 0.319E+02 0.103E+02 -.556E-02 -.526E-02 -.696E-02 0.188E+02 -.106E+03 0.157E+03 -.534E+02 0.996E+02 -.176E+03 0.346E+02 0.686E+01 0.188E+02 -.990E-03 -.363E-03 0.244E-02 -.188E+02 -.106E+03 -.157E+03 0.534E+02 0.996E+02 0.176E+03 -.346E+02 0.686E+01 -.188E+02 0.990E-03 -.363E-03 -.244E-02 -.188E+02 0.106E+03 -.157E+03 0.534E+02 -.996E+02 0.176E+03 -.346E+02 -.686E+01 -.188E+02 0.990E-03 0.363E-03 -.244E-02 0.188E+02 0.106E+03 0.157E+03 -.534E+02 -.996E+02 -.176E+03 0.346E+02 -.686E+01 0.188E+02 -.990E-03 0.363E-03 0.244E-02 0.234E+02 0.104E+03 0.118E+03 -.605E+02 -.925E+02 -.121E+03 0.371E+02 -.117E+02 0.303E+01 -.181E-02 0.122E-03 0.173E-02 -.234E+02 0.104E+03 -.118E+03 0.605E+02 -.925E+02 0.121E+03 -.371E+02 -.117E+02 -.303E+01 0.181E-02 0.122E-03 -.173E-02 -.234E+02 -.104E+03 -.118E+03 0.605E+02 0.925E+02 0.121E+03 -.371E+02 0.117E+02 -.303E+01 0.181E-02 -.122E-03 -.173E-02 0.234E+02 -.104E+03 0.118E+03 -.605E+02 0.925E+02 -.121E+03 0.371E+02 0.117E+02 0.303E+01 -.181E-02 -.122E-03 0.173E-02 -.162E+02 0.355E+02 -.287E+02 0.377E+02 -.135E+02 0.418E+02 -.214E+02 -.220E+02 -.131E+02 0.204E-02 0.670E-03 0.330E-03 0.162E+02 0.355E+02 0.287E+02 -.377E+02 -.135E+02 -.418E+02 0.214E+02 -.220E+02 0.131E+02 -.204E-02 0.670E-03 -.330E-03 0.162E+02 -.355E+02 0.287E+02 -.377E+02 0.135E+02 -.418E+02 0.214E+02 0.220E+02 0.131E+02 -.204E-02 -.670E-03 -.330E-03 -.162E+02 -.355E+02 -.287E+02 0.377E+02 0.135E+02 0.418E+02 -.214E+02 0.220E+02 -.131E+02 0.204E-02 -.670E-03 0.330E-03 0.334E+02 -.404E-05 -.528E+02 -.618E+02 -.126E-05 0.298E+02 0.283E+02 0.000E+00 0.229E+02 -.375E-02 0.272E-07 0.245E-02 -.334E+02 0.404E-05 0.528E+02 0.618E+02 0.126E-05 -.298E+02 -.283E+02 0.000E+00 -.229E+02 0.375E-02 -.272E-07 -.245E-02 -.736E+02 0.168E-05 -.377E+02 0.815E+02 0.416E-07 0.392E+02 -.790E+01 0.000E+00 -.148E+01 0.279E-03 -.248E-07 0.259E-06 0.736E+02 -.168E-05 0.377E+02 -.815E+02 -.416E-07 -.392E+02 0.790E+01 0.000E+00 0.148E+01 -.279E-03 0.248E-07 -.259E-06 0.315E+02 0.435E-06 -.941E+02 -.355E+02 0.458E-06 0.102E+03 0.406E+01 0.000E+00 -.744E+01 0.481E-03 -.525E-08 0.453E-03 -.315E+02 -.435E-06 0.941E+02 0.355E+02 -.458E-06 -.102E+03 -.406E+01 0.000E+00 0.744E+01 -.481E-03 0.525E-08 -.453E-03 -.532E+02 -.638E-07 -.391E+02 0.600E+02 0.370E-07 0.419E+02 -.678E+01 0.000E+00 -.280E+01 -.263E-04 0.712E-08 -.297E-03 0.532E+02 0.638E-07 0.391E+02 -.600E+02 -.370E-07 -.419E+02 0.678E+01 0.000E+00 0.280E+01 0.263E-04 -.712E-08 0.297E-03 0.483E+02 -.293E-07 -.899E+02 -.535E+02 0.150E-06 0.967E+02 0.520E+01 0.000E+00 -.666E+01 0.252E-03 0.703E-08 -.545E-03 -.483E+02 0.293E-07 0.899E+02 0.535E+02 -.150E-06 -.967E+02 -.520E+01 0.000E+00 0.666E+01 -.252E-03 -.703E-08 0.545E-03 -.360E+02 0.272E+02 -.491E+02 0.404E+02 -.291E+02 0.544E+02 -.439E+01 0.190E+01 -.520E+01 0.297E-04 0.236E-03 -.161E-03 0.360E+02 0.272E+02 0.491E+02 -.404E+02 -.291E+02 -.544E+02 0.439E+01 0.190E+01 0.520E+01 -.297E-04 0.236E-03 0.161E-03 0.360E+02 -.272E+02 0.491E+02 -.404E+02 0.291E+02 -.544E+02 0.439E+01 -.190E+01 0.520E+01 -.297E-04 -.236E-03 0.161E-03 -.360E+02 -.272E+02 -.491E+02 0.404E+02 0.291E+02 0.544E+02 -.439E+01 -.190E+01 -.520E+01 0.297E-04 -.236E-03 -.161E-03 0.417E+02 0.656E+02 0.190E+02 -.460E+02 -.717E+02 -.208E+02 0.419E+01 0.615E+01 0.181E+01 -.131E-05 0.623E-03 -.495E-03 -.417E+02 0.656E+02 -.190E+02 0.460E+02 -.717E+02 0.208E+02 -.419E+01 0.615E+01 -.181E+01 0.131E-05 0.623E-03 0.495E-03 -.417E+02 -.656E+02 -.190E+02 0.460E+02 0.717E+02 0.208E+02 -.419E+01 -.615E+01 -.181E+01 0.131E-05 -.623E-03 0.495E-03 0.417E+02 -.656E+02 0.190E+02 -.460E+02 0.717E+02 -.208E+02 0.419E+01 -.615E+01 0.181E+01 -.131E-05 -.623E-03 -.495E-03 -.629E+02 -.190E+02 0.460E+02 0.699E+02 0.187E+02 -.495E+02 -.698E+01 0.278E+00 0.347E+01 -.167E-03 0.475E-05 0.165E-03 0.629E+02 -.190E+02 -.460E+02 -.699E+02 0.187E+02 0.495E+02 0.698E+01 0.278E+00 -.347E+01 0.167E-03 0.473E-05 -.165E-03 0.629E+02 0.190E+02 -.460E+02 -.699E+02 -.187E+02 0.495E+02 0.698E+01 -.278E+00 -.347E+01 0.167E-03 -.475E-05 -.165E-03 -.629E+02 0.190E+02 0.460E+02 0.699E+02 -.187E+02 -.495E+02 -.698E+01 -.278E+00 0.347E+01 -.167E-03 -.473E-05 0.165E-03 -.178E+02 -.455E+02 -.242E+02 0.189E+02 0.490E+02 0.311E+02 -.115E+01 -.353E+01 -.692E+01 -.246E-03 0.203E-03 0.568E-03 0.178E+02 -.455E+02 0.242E+02 -.189E+02 0.490E+02 -.311E+02 0.115E+01 -.353E+01 0.692E+01 0.246E-03 0.203E-03 -.568E-03 0.178E+02 0.455E+02 0.242E+02 -.189E+02 -.490E+02 -.311E+02 0.115E+01 0.353E+01 0.692E+01 0.246E-03 -.203E-03 -.568E-03 -.178E+02 0.455E+02 -.242E+02 0.189E+02 -.490E+02 0.311E+02 -.115E+01 0.353E+01 -.692E+01 -.246E-03 -.203E-03 0.568E-03 -.524E+02 0.261E+02 0.660E+02 0.580E+02 -.265E+02 -.723E+02 -.556E+01 0.270E+00 0.626E+01 0.178E-03 0.961E-04 0.106E-03 0.524E+02 0.261E+02 -.660E+02 -.580E+02 -.265E+02 0.723E+02 0.556E+01 0.270E+00 -.626E+01 -.178E-03 0.961E-04 -.106E-03 0.524E+02 -.261E+02 -.660E+02 -.580E+02 0.265E+02 0.723E+02 0.556E+01 -.270E+00 -.626E+01 -.178E-03 -.961E-04 -.106E-03 -.524E+02 -.261E+02 0.660E+02 0.580E+02 0.265E+02 -.723E+02 -.556E+01 -.270E+00 0.626E+01 0.178E-03 -.961E-04 0.106E-03 -.321E+02 0.501E+02 -.231E+02 0.350E+02 -.541E+02 0.294E+02 -.282E+01 0.399E+01 -.631E+01 -.111E-03 0.385E-03 -.321E-04 0.321E+02 0.501E+02 0.231E+02 -.350E+02 -.541E+02 -.294E+02 0.282E+01 0.399E+01 0.631E+01 0.111E-03 0.385E-03 0.321E-04 0.321E+02 -.501E+02 0.231E+02 -.350E+02 0.541E+02 -.294E+02 0.282E+01 -.399E+01 0.631E+01 0.111E-03 -.385E-03 0.321E-04 -.321E+02 -.501E+02 -.231E+02 0.350E+02 0.541E+02 0.294E+02 -.282E+01 -.399E+01 -.631E+01 -.111E-03 -.385E-03 -.321E-04 -.280E+01 0.802E+02 -.278E+01 0.352E+01 -.879E+02 0.216E+01 -.758E+00 0.767E+01 0.613E+00 0.379E-03 0.144E-03 0.172E-03 0.280E+01 0.802E+02 0.278E+01 -.352E+01 -.879E+02 -.216E+01 0.758E+00 0.767E+01 -.613E+00 -.379E-03 0.144E-03 -.172E-03 0.280E+01 -.802E+02 0.278E+01 -.352E+01 0.879E+02 -.216E+01 0.758E+00 -.767E+01 -.613E+00 -.379E-03 -.144E-03 -.172E-03 -.280E+01 -.802E+02 -.278E+01 0.352E+01 0.879E+02 0.216E+01 -.758E+00 -.767E+01 0.613E+00 0.379E-03 -.144E-03 0.172E-03 0.468E+02 -.103E+02 0.216E+02 -.536E+02 0.121E+02 -.254E+02 0.677E+01 -.178E+01 0.384E+01 0.496E-03 0.120E-03 0.337E-03 -.468E+02 -.103E+02 -.216E+02 0.536E+02 0.121E+02 0.254E+02 -.677E+01 -.178E+01 -.384E+01 -.496E-03 0.120E-03 -.337E-03 -.468E+02 0.103E+02 -.216E+02 0.536E+02 -.121E+02 0.254E+02 -.677E+01 0.178E+01 -.384E+01 -.496E-03 -.120E-03 -.337E-03 0.468E+02 0.103E+02 0.216E+02 -.536E+02 -.121E+02 -.254E+02 0.677E+01 0.178E+01 0.384E+01 0.496E-03 -.120E-03 0.337E-03 -.595E+02 -.860E-06 0.159E+02 0.666E+02 -.129E-05 -.184E+02 -.708E+01 0.000E+00 0.249E+01 -.787E-05 0.122E-07 -.744E-04 0.595E+02 0.860E-06 -.159E+02 -.666E+02 0.129E-05 0.184E+02 0.708E+01 0.000E+00 -.249E+01 0.787E-05 -.122E-07 0.744E-04 0.133E+02 0.361E-07 -.804E+02 -.137E+02 -.119E-06 0.886E+02 0.420E+00 0.000E+00 -.815E+01 -.206E-03 0.104E-07 -.540E-03 -.133E+02 -.361E-07 0.804E+02 0.137E+02 0.119E-06 -.886E+02 -.420E+00 0.000E+00 0.815E+01 0.206E-03 -.104E-07 0.540E-03 ----------------------------------------------------------------------------------------------- -.299E-10 -.395E-10 0.459E-10 -.366E-12 0.370E-12 -.696E-12 0.622E-14 -.355E-14 0.195E-13 -.145E-10 0.489E-10 -.526E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43490 -0.00000 3.86737 0.005397 0.000000 -0.002951 5.55138 -0.00000 5.50038 -0.005397 0.000000 0.002951 2.94010 -0.00000 8.90808 -0.004934 0.000000 0.004136 16.04619 -0.00000 0.45967 0.004934 0.000000 -0.004136 23.02048 4.93847 7.80553 0.004968 0.001366 -0.005489 15.87790 4.93847 1.34200 -0.004968 0.001366 0.005489 5.92185 3.09600 1.45211 -0.004968 -0.001366 0.005489 13.06443 3.09600 7.91565 0.004968 -0.001366 -0.005489 9.49314 -0.00000 4.68388 0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51512 4.01723 4.73893 0.000000 0.000000 -0.000000 14.47117 4.01723 4.62882 0.000000 0.000000 -0.000000 19.71478 4.01898 2.14348 0.017495 0.001340 -0.004959 19.18359 4.01898 7.00405 -0.017495 0.001340 0.004959 9.22755 4.01549 7.11416 -0.017495 -0.001340 0.004959 9.75874 4.01549 2.25359 0.017495 -0.001340 -0.004959 21.34487 5.27946 4.72407 0.001665 -0.009649 -0.018747 17.55350 5.27946 4.42346 -0.001665 -0.009649 0.018747 7.59746 2.75500 4.53357 -0.001665 0.009649 0.018747 11.38883 2.75500 4.83419 0.001665 0.009649 -0.018747 17.05494 2.75491 9.27278 -0.000064 -0.017946 -0.004581 21.84343 2.75491 -0.12526 0.000064 -0.017946 0.004581 11.88739 5.27956 -0.01514 0.000064 0.017946 0.004581 7.09890 5.27956 9.38290 -0.000064 0.017946 -0.004581 3.90027 -0.00000 2.57395 0.000340 0.000000 0.000884 15.08602 -0.00000 6.79380 -0.000340 0.000000 -0.000884 2.27580 -0.00000 5.82313 -0.005362 0.000000 0.000837 16.71049 -0.00000 3.54463 0.005362 0.000000 -0.000837 23.43522 6.24156 1.01593 -0.003673 0.003712 -0.010417 15.46316 6.24156 8.13159 0.003673 0.003712 0.010417 5.50711 1.79290 8.24171 0.003673 -0.003712 0.010417 13.47917 1.79290 1.12605 -0.003673 -0.003712 -0.010417 20.45341 3.86519 8.59060 -0.006894 0.019727 -0.005581 18.44496 3.86519 0.55693 0.006894 0.019727 0.005581 8.48892 4.16928 0.66704 0.006894 -0.019727 0.005581 10.49737 4.16928 8.70072 -0.006894 -0.019727 -0.005581 20.93438 4.17264 3.83080 -0.001917 0.004851 0.017546 17.96399 4.17264 5.31673 0.001917 0.004851 -0.017546 8.00795 3.86183 5.42684 0.001917 -0.004851 -0.017546 10.97834 3.86183 3.94092 -0.001917 -0.004851 0.017546 20.76696 5.09302 6.06979 -0.000228 0.000683 -0.010669 18.13142 5.09302 3.07773 0.000228 0.000683 0.010669 8.17537 2.94145 3.18785 0.000228 -0.000683 0.010669 10.81091 2.94145 6.17991 -0.000228 -0.000683 -0.010669 20.90051 6.59402 4.13741 -0.005705 0.012330 0.000177 17.99786 6.59402 5.01012 0.005705 0.012330 -0.000177 8.04182 1.44044 5.12023 0.005705 -0.012330 -0.000177 10.94447 1.44044 4.24753 -0.005705 -0.012330 0.000177 20.40197 1.45343 8.88814 -0.005493 -0.011815 0.011593 18.49641 1.45343 0.25939 0.005493 -0.011815 -0.011593 8.54036 6.58104 0.36951 0.005493 0.011815 -0.011593 10.44592 6.58104 8.99825 -0.005493 0.011815 0.011593 21.30674 2.95664 1.25274 0.006808 0.004785 -0.004511 17.59163 2.95664 7.89478 -0.006808 0.004785 0.004511 7.63559 5.07782 8.00490 -0.006808 -0.004785 0.004511 11.35070 5.07782 1.36286 0.006808 -0.004785 -0.004511 22.83227 5.34900 4.82390 -0.009398 0.001177 -0.000284 16.06610 5.34900 4.32363 0.009398 0.001177 0.000284 6.11006 2.68547 4.43374 0.009398 -0.001177 0.000284 12.87623 2.68547 4.93401 -0.009398 -0.001177 -0.000284 3.40169 2.70007 0.11344 0.003432 0.003298 0.012631 15.58460 2.70007 9.25432 -0.003432 0.003298 -0.012631 25.54064 5.33440 9.14421 -0.003432 -0.003298 -0.012631 13.35773 5.33440 0.00332 0.003432 -0.003298 0.012631 0.72759 -0.00000 1.94134 -0.011211 0.000000 0.018202 18.25869 -0.00000 7.42642 0.011211 0.000000 -0.018202 10.01654 -0.00000 6.64928 -0.002538 0.000000 -0.018338 8.96975 -0.00000 2.71847 0.002538 0.000000 0.018338 3.66324 2.74914 6.13596 -0.010961 0.009928 -0.013375 15.32305 2.74914 3.23179 0.010961 0.009928 0.013375 25.27909 5.28533 3.12168 0.010961 -0.009928 0.013375 13.61928 5.28533 6.02585 -0.010961 -0.009928 -0.013375 20.44241 5.84516 1.49530 0.007171 -0.002497 -0.006370 18.45596 5.84516 7.65222 -0.007171 -0.002497 0.006370 8.49992 2.18931 7.76234 -0.007171 0.002497 0.006370 10.48637 2.18931 1.60542 0.007171 0.002497 -0.006370 19.85748 2.20368 6.23209 0.016713 0.016205 -0.028191 19.04089 2.20368 2.91544 -0.016713 0.016205 0.028191 9.08485 5.83079 3.02555 -0.016713 -0.016205 0.028191 9.90144 5.83079 6.34220 0.016713 -0.016205 -0.028191 3.60941 2.99846 3.20360 0.005229 -0.006785 0.002441 15.37687 2.99846 6.16415 -0.005229 -0.006785 -0.002441 25.33292 5.03601 6.05404 -0.005229 0.006785 -0.002441 13.56546 5.03601 3.09349 0.005229 0.006785 0.002441 12.29872 -0.00000 7.91343 0.000061 0.000000 -0.002374 6.68756 -0.00000 1.45432 -0.000061 0.000000 0.002374 1.69053 -0.00000 2.13857 0.008835 0.000000 -0.008250 17.29576 -0.00000 7.22919 -0.008835 0.000000 0.008250 0.27372 -0.00000 2.80046 0.002343 0.000000 -0.003699 18.71256 -0.00000 6.56729 -0.002343 0.000000 0.003699 10.93460 -0.00000 7.04575 -0.006133 0.000000 -0.014034 8.05168 -0.00000 2.32201 0.006133 0.000000 0.014034 9.42269 -0.00000 7.41800 -0.003256 0.000000 0.007838 9.56359 -0.00000 1.94975 0.003256 0.000000 -0.007838 4.28278 2.45687 6.87198 0.008176 -0.012323 0.006819 14.70350 2.45687 2.49578 -0.008176 -0.012323 -0.006819 24.65955 5.57759 2.38566 -0.008176 0.012323 -0.006819 14.23883 5.57759 6.76186 0.008176 0.012323 0.006819 3.13369 1.94111 5.91112 0.000364 -0.010725 0.000786 15.85260 1.94111 3.45664 -0.000364 -0.010725 -0.000786 25.80864 6.09336 3.34652 -0.000364 0.010725 -0.000786 13.08973 6.09336 5.80100 0.000364 0.010725 0.000786 21.33924 5.81286 1.07747 -0.013297 0.000171 0.003366 17.55913 5.81286 8.07006 0.013297 0.000171 -0.003366 7.60309 2.22160 8.18018 0.013297 -0.000171 -0.003366 11.38320 2.22160 1.18758 -0.013297 -0.000171 0.003366 20.60923 6.28645 2.36396 0.002570 0.000392 -0.008801 18.28914 6.28645 6.78357 -0.002570 0.000392 0.008801 8.33310 1.74802 6.89369 -0.002570 -0.000392 0.008801 10.65319 1.74802 2.47407 0.002570 -0.000392 -0.008801 20.52264 2.16824 5.51982 -0.017440 0.001032 0.011589 18.37573 2.16824 3.62771 0.017440 0.001032 -0.011589 8.41969 5.86623 3.73782 0.017440 -0.001032 -0.011589 10.56660 5.86623 5.62994 -0.017440 -0.001032 0.011589 20.22949 1.70859 7.00027 0.001254 -0.004418 -0.010210 18.66888 1.70859 2.14725 -0.001254 -0.004418 0.010210 8.71284 6.32588 2.25737 -0.001254 0.004418 0.010210 10.27345 6.32588 7.11039 0.001254 0.004418 -0.010210 3.69771 2.01643 3.11905 -0.001146 0.000913 0.005453 15.28858 2.01643 6.24870 0.001146 0.000913 -0.005453 25.24462 6.01804 6.13859 0.001146 -0.000913 -0.005453 13.65375 6.01804 3.00894 -0.001146 -0.000913 0.005453 22.68265 3.20620 2.50701 -0.007404 0.008018 -0.002906 16.21573 3.20620 6.64052 0.007404 0.008018 0.002906 6.25968 4.82827 6.75063 0.007404 -0.008018 0.002906 12.72660 4.82827 2.61712 -0.007404 -0.008018 -0.002906 13.24464 -0.00000 7.61309 0.010090 0.000000 -0.007414 5.74164 -0.00000 1.75466 -0.010090 0.000000 0.007414 12.27607 -0.00000 8.89373 0.001293 0.000000 0.010371 6.71022 -0.00000 0.47402 -0.001293 0.000000 -0.010371 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8537003655 eV energy without entropy= -689.8537003655 energy(sigma->0) = -689.85370037 d Force = 0.8510926E-05[-0.793E-05, 0.250E-04] d Energy = 0.1401421E-04-0.550E-05 d Force = 0.2102566E+00[ 0.210E+00, 0.210E+00] d Ewald = 0.1299561E+00 0.803E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3757028E-03 (-0.1296768E-01) number of electron 560.0000001 magnetization augmentation part 35.0841809 magnetization free energy = -0.677554574531E+03 energy without entropy= -0.677554574531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.2467456E-03 (-0.2836167E-03) number of electron 560.0000001 magnetization augmentation part 35.0831633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8829 0.8829 free energy = -0.677554821277E+03 energy without entropy= -0.677554821277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1734383E-04 (-0.5007391E-05) number of electron 560.0000001 magnetization augmentation part 35.0828597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4841 1.0237 1.9445 free energy = -0.677554803933E+03 energy without entropy= -0.677554803933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.7134237E-05 (-0.4717593E-05) number of electron 560.0000001 magnetization augmentation part 35.0828597 magnetization free energy = -0.677554796799E+03 energy without entropy= -0.677554796799E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5373 2 -35.5373 3 -35.1554 4 -35.1554 5 -35.0880 6 -35.0880 7 -35.0880 8 -35.0880 9 -39.1839 10 -39.2083 11 -39.0857 12 -39.0857 13 -39.0796 14 -39.0796 15 -39.0796 16 -39.0796 17 -95.1651 18 -95.1651 19 -95.1651 20 -95.1651 21 -94.8719 22 -94.8719 23 -94.8719 24 -94.8719 25 -93.8947 26 -93.8947 27 -93.3490 28 -93.3490 29 -93.2627 30 -93.2627 31 -93.2627 32 -93.2627 33 -74.4383 34 -74.4383 35 -74.4383 36 -74.4383 37 -74.6572 38 -74.6572 39 -74.6572 40 -74.6572 41 -74.6517 42 -74.6517 43 -74.6517 44 -74.6517 45 -74.8452 46 -74.8452 47 -74.8452 48 -74.8452 49 -74.6063 50 -74.6063 51 -74.6063 52 -74.6063 53 -74.5301 54 -74.5301 55 -74.5301 56 -74.5301 57 -74.7344 58 -74.7344 59 -74.7344 60 -74.7344 61 -74.2006 62 -74.2007 63 -74.2006 64 -74.2007 65 -75.2449 66 -75.2449 67 -74.9213 68 -74.9213 69 -75.1311 70 -75.1311 71 -75.1311 72 -75.1311 73 -74.8733 74 -74.8733 75 -74.8733 76 -74.8733 77 -75.3669 78 -75.3669 79 -75.3669 80 -75.3669 81 -75.1589 82 -75.1589 83 -75.1589 84 -75.1589 85 -75.1178 86 -75.1178 87 -38.7679 88 -38.7679 89 -39.1493 90 -39.1493 91 -38.0607 92 -38.0607 93 -39.0006 94 -39.0006 95 -38.2839 96 -38.2839 97 -38.2839 98 -38.2839 99 -38.5972 100 -38.5972 101 -38.5972 102 -38.5972 103 -38.2552 104 -38.2552 105 -38.2552 106 -38.2552 107 -38.5178 108 -38.5178 109 -38.5178 110 -38.5178 111 -39.1208 112 -39.1208 113 -39.1208 114 -39.1208 115 -38.8172 116 -38.8172 117 -38.8172 118 -38.8172 119 -38.6416 120 -38.6416 121 -38.6416 122 -38.6416 123 -38.5064 124 -38.5063 125 -38.5064 126 -38.5063 127 -38.6208 128 -38.6208 129 -38.7951 130 -38.7951 E-fermi : -0.2859 XC(G=0): -8.5159 alpha+bet : -7.6885 Fermi energy: -0.2859477655 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2534 2.00000 2 -28.2534 2.00000 3 -27.8896 2.00000 4 -27.8895 2.00000 5 -27.8168 2.00000 6 -27.8168 2.00000 7 -27.8108 2.00000 8 -27.8107 2.00000 9 -23.5811 2.00000 10 -23.5725 2.00000 11 -23.5153 2.00000 12 -23.5125 2.00000 13 -23.2728 2.00000 14 -23.2673 2.00000 15 -23.2132 2.00000 16 -23.2088 2.00000 17 -20.1287 2.00000 18 -20.1040 2.00000 19 -20.0678 2.00000 20 -20.0445 2.00000 21 -19.9683 2.00000 22 -19.9489 2.00000 23 -19.9266 2.00000 24 -19.9225 2.00000 25 -19.8846 2.00000 26 -19.8647 2.00000 27 -19.8284 2.00000 28 -19.8267 2.00000 29 -19.7440 2.00000 30 -19.7406 2.00000 31 -19.7124 2.00000 32 -19.6992 2.00000 33 -19.6983 2.00000 34 -19.6871 2.00000 35 -19.6751 2.00000 36 -19.6592 2.00000 37 -19.4414 2.00000 38 -19.4128 2.00000 39 -19.3962 2.00000 40 -19.3922 2.00000 41 -19.3429 2.00000 42 -19.3412 2.00000 43 -19.3245 2.00000 44 -19.3213 2.00000 45 -19.3042 2.00000 46 -19.3006 2.00000 47 -19.2531 2.00000 48 -19.2434 2.00000 49 -19.2201 2.00000 50 -19.1809 2.00000 51 -19.1168 2.00000 52 -19.0971 2.00000 53 -19.0927 2.00000 54 -19.0804 2.00000 55 -19.0369 2.00000 56 -19.0349 2.00000 57 -19.0342 2.00000 58 -19.0182 2.00000 59 -18.9808 2.00000 60 -18.9592 2.00000 61 -18.9238 2.00000 62 -18.8988 2.00000 63 -13.5446 2.00000 64 -13.5433 2.00000 65 -13.0098 2.00000 66 -13.0048 2.00000 67 -12.9305 2.00000 68 -12.9284 2.00000 69 -12.8764 2.00000 70 -12.8735 2.00000 71 -11.7541 2.00000 72 -11.7523 2.00000 73 -11.7519 2.00000 74 -11.7518 2.00000 75 -11.7280 2.00000 76 -11.7278 2.00000 77 -11.4254 2.00000 78 -11.4193 2.00000 79 -11.4009 2.00000 80 -11.3967 2.00000 81 -11.3900 2.00000 82 -11.3899 2.00000 83 -11.3803 2.00000 84 -11.3768 2.00000 85 -11.3567 2.00000 86 -11.3557 2.00000 87 -11.3303 2.00000 88 -11.3260 2.00000 89 -11.3037 2.00000 90 -11.3009 2.00000 91 -11.3008 2.00000 92 -11.2983 2.00000 93 -11.2892 2.00000 94 -11.2866 2.00000 95 -9.6274 2.00000 96 -9.4599 2.00000 97 -9.4199 2.00000 98 -9.2570 2.00000 99 -9.2568 2.00000 100 -9.0245 2.00000 101 -9.0141 2.00000 102 -8.8653 2.00000 103 -8.1752 2.00000 104 -8.0465 2.00000 105 -7.9662 2.00000 106 -7.8955 2.00000 107 -7.8950 2.00000 108 -7.8642 2.00000 109 -7.8205 2.00000 110 -7.7949 2.00000 111 -7.7831 2.00000 112 -7.6901 2.00000 113 -7.6734 2.00000 114 -7.6476 2.00000 115 -7.6401 2.00000 116 -7.6187 2.00000 117 -7.5693 2.00000 118 -7.5383 2.00000 119 -7.4994 2.00000 120 -7.4924 2.00000 121 -7.4280 2.00000 122 -7.3459 2.00000 123 -7.3433 2.00000 124 -7.2374 2.00000 125 -7.1559 2.00000 126 -7.1539 2.00000 127 -7.1246 2.00000 128 -7.0399 2.00000 129 -6.9442 2.00000 130 -6.8999 2.00000 131 -6.8101 2.00000 132 -6.8030 2.00000 133 -6.7698 2.00000 134 -6.7463 2.00000 135 -6.7026 2.00000 136 -6.6677 2.00000 137 -6.5471 2.00000 138 -6.5448 2.00000 139 -6.5413 2.00000 140 -6.4213 2.00000 141 -6.3999 2.00000 142 -6.3930 2.00000 143 -6.2725 2.00000 144 -6.2651 2.00000 145 -6.1087 2.00000 146 -6.1050 2.00000 147 -5.9195 2.00000 148 -5.8795 2.00000 149 -5.5323 2.00000 150 -5.4972 2.00000 151 -5.3604 2.00000 152 -5.3418 2.00000 153 -5.1333 2.00000 154 -5.0793 2.00000 155 -5.0667 2.00000 156 -5.0126 2.00000 157 -5.0079 2.00000 158 -4.8447 2.00000 159 -4.7482 2.00000 160 -4.7320 2.00000 161 -4.7277 2.00000 162 -4.6219 2.00000 163 -4.6116 2.00000 164 -4.5697 2.00000 165 -4.5098 2.00000 166 -4.4819 2.00000 167 -4.3271 2.00000 168 -4.3120 2.00000 169 -3.9748 2.00000 170 -3.8840 2.00000 171 -3.8539 2.00000 172 -3.8210 2.00000 173 -3.7861 2.00000 174 -3.7605 2.00000 175 -3.6826 2.00000 176 -3.6528 2.00000 177 -3.6382 2.00000 178 -3.6051 2.00000 179 -3.5680 2.00000 180 -3.5189 2.00000 181 -3.4278 2.00000 182 -3.4147 2.00000 183 -3.4110 2.00000 184 -3.4013 2.00000 185 -3.3650 2.00000 186 -3.3449 2.00000 187 -3.3240 2.00000 188 -3.2919 2.00000 189 -3.2850 2.00000 190 -3.2624 2.00000 191 -3.2075 2.00000 192 -3.1597 2.00000 193 -3.1437 2.00000 194 -3.1206 2.00000 195 -3.0818 2.00000 196 -3.0113 2.00000 197 -2.9971 2.00000 198 -2.9895 2.00000 199 -2.9672 2.00000 200 -2.9154 2.00000 201 -2.8982 2.00000 202 -2.8306 2.00000 203 -2.7650 2.00000 204 -2.7594 2.00000 205 -2.7478 2.00000 206 -2.7132 2.00000 207 -2.6985 2.00000 208 -2.6860 2.00000 209 -2.5679 2.00000 210 -2.5529 2.00000 211 -2.4667 2.00000 212 -2.4402 2.00000 213 -2.4307 2.00000 214 -2.4226 2.00000 215 -2.3694 2.00000 216 -2.3538 2.00000 217 -2.3506 2.00000 218 -2.2836 2.00000 219 -2.2680 2.00000 220 -2.1965 2.00000 221 -2.1181 2.00000 222 -2.1011 2.00000 223 -2.0997 2.00000 224 -1.9694 2.00000 225 -1.9683 2.00000 226 -1.9545 2.00000 227 -1.9336 2.00000 228 -1.9249 2.00000 229 -1.7150 2.00000 230 -1.7111 2.00000 231 -1.7091 2.00000 232 -1.6886 2.00000 233 -1.6564 2.00000 234 -1.6512 2.00000 235 -1.5999 2.00000 236 -1.5598 2.00000 237 -1.4583 2.00000 238 -1.4558 2.00000 239 -1.4524 2.00000 240 -1.3820 2.00000 241 -1.3498 2.00000 242 -1.3424 2.00000 243 -1.3346 2.00000 244 -1.3298 2.00000 245 -1.2964 2.00000 246 -1.2517 2.00000 247 -1.2495 2.00000 248 -1.2281 2.00000 249 -1.2220 2.00000 250 -1.2056 2.00000 251 -1.1674 2.00000 252 -1.1375 2.00000 253 -1.1266 2.00000 254 -1.1091 2.00000 255 -1.1010 2.00000 256 -1.0897 2.00000 257 -1.0711 2.00000 258 -1.0619 2.00000 259 -1.0397 2.00000 260 -1.0341 2.00000 261 -1.0176 2.00000 262 -1.0150 2.00000 263 -1.0121 2.00000 264 -1.0067 2.00000 265 -0.9928 2.00000 266 -0.9776 2.00000 267 -0.9308 2.00000 268 -0.9249 2.00000 269 -0.9007 2.00000 270 -0.8767 2.00000 271 -0.8375 2.00000 272 -0.8369 2.00000 273 -0.8301 2.00000 274 -0.8002 2.00000 275 -0.7266 2.00000 276 -0.7240 2.00000 277 -0.7220 2.00000 278 -0.7212 2.00000 279 -0.5291 2.00000 280 -0.5182 2.00000 281 4.4195 0.00000 282 5.5509 0.00000 283 5.7305 0.00000 284 6.0314 0.00000 285 6.1504 0.00000 286 6.3177 0.00000 287 6.3793 0.00000 288 6.4409 0.00000 289 6.5870 0.00000 290 6.6773 0.00000 291 6.7942 0.00000 292 6.8754 0.00000 293 6.9498 0.00000 294 6.9683 0.00000 295 7.1115 0.00000 296 7.1373 0.00000 297 7.1628 0.00000 298 7.2146 0.00000 299 7.3677 0.00000 300 7.4359 0.00000 301 7.4434 0.00000 302 7.4565 0.00000 303 7.5366 0.00000 304 7.5378 0.00000 305 7.5557 0.00000 306 7.5901 0.00000 307 7.5911 0.00000 308 7.6863 0.00000 309 7.7272 0.00000 310 7.7475 0.00000 311 7.7865 0.00000 312 7.7904 0.00000 313 7.8082 0.00000 314 7.8957 0.00000 315 7.9001 0.00000 316 7.9060 0.00000 317 7.9564 0.00000 318 7.9599 0.00000 319 7.9887 0.00000 320 8.0267 0.00000 321 8.0344 0.00000 322 8.0759 0.00000 323 8.1085 0.00000 324 8.1793 0.00000 325 8.2213 0.00000 326 8.2253 0.00000 327 8.2304 0.00000 328 8.2503 0.00000 329 8.3286 0.00000 330 8.3641 0.00000 331 8.4100 0.00000 332 8.4563 0.00000 333 8.4587 0.00000 334 8.4711 0.00000 335 8.4855 0.00000 336 8.5411 0.00000 337 8.5521 0.00000 338 8.5691 0.00000 339 8.6690 0.00000 340 8.6911 0.00000 341 8.6920 0.00000 342 8.7196 0.00000 343 8.7299 0.00000 344 8.7530 0.00000 345 8.7752 0.00000 346 8.8197 0.00000 347 8.8568 0.00000 348 8.8951 0.00000 349 8.9170 0.00000 350 8.9963 0.00000 351 8.9988 0.00000 352 9.0031 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2534 2.00000 2 -28.2534 2.00000 3 -27.8895 2.00000 4 -27.8895 2.00000 5 -27.8168 2.00000 6 -27.8168 2.00000 7 -27.8108 2.00000 8 -27.8107 2.00000 9 -23.5803 2.00000 10 -23.5732 2.00000 11 -23.5161 2.00000 12 -23.5117 2.00000 13 -23.2732 2.00000 14 -23.2669 2.00000 15 -23.2128 2.00000 16 -23.2092 2.00000 17 -20.1286 2.00000 18 -20.1035 2.00000 19 -20.0680 2.00000 20 -20.0455 2.00000 21 -19.9667 2.00000 22 -19.9479 2.00000 23 -19.9259 2.00000 24 -19.9244 2.00000 25 -19.8851 2.00000 26 -19.8648 2.00000 27 -19.8283 2.00000 28 -19.8275 2.00000 29 -19.7425 2.00000 30 -19.7419 2.00000 31 -19.7158 2.00000 32 -19.6996 2.00000 33 -19.6936 2.00000 34 -19.6843 2.00000 35 -19.6793 2.00000 36 -19.6585 2.00000 37 -19.4394 2.00000 38 -19.4131 2.00000 39 -19.3980 2.00000 40 -19.3930 2.00000 41 -19.3470 2.00000 42 -19.3377 2.00000 43 -19.3238 2.00000 44 -19.3221 2.00000 45 -19.3045 2.00000 46 -19.2981 2.00000 47 -19.2598 2.00000 48 -19.2395 2.00000 49 -19.2132 2.00000 50 -19.1860 2.00000 51 -19.1159 2.00000 52 -19.0972 2.00000 53 -19.0925 2.00000 54 -19.0813 2.00000 55 -19.0367 2.00000 56 -19.0353 2.00000 57 -19.0344 2.00000 58 -19.0176 2.00000 59 -18.9809 2.00000 60 -18.9590 2.00000 61 -18.9238 2.00000 62 -18.8990 2.00000 63 -13.5440 2.00000 64 -13.5440 2.00000 65 -13.0076 2.00000 66 -13.0070 2.00000 67 -12.9296 2.00000 68 -12.9293 2.00000 69 -12.8750 2.00000 70 -12.8746 2.00000 71 -11.7535 2.00000 72 -11.7530 2.00000 73 -11.7520 2.00000 74 -11.7517 2.00000 75 -11.7280 2.00000 76 -11.7279 2.00000 77 -11.4231 2.00000 78 -11.4229 2.00000 79 -11.3994 2.00000 80 -11.3993 2.00000 81 -11.3874 2.00000 82 -11.3870 2.00000 83 -11.3810 2.00000 84 -11.3803 2.00000 85 -11.3559 2.00000 86 -11.3559 2.00000 87 -11.3281 2.00000 88 -11.3280 2.00000 89 -11.3025 2.00000 90 -11.3020 2.00000 91 -11.3002 2.00000 92 -11.2999 2.00000 93 -11.2877 2.00000 94 -11.2877 2.00000 95 -9.6166 2.00000 96 -9.4874 2.00000 97 -9.4063 2.00000 98 -9.2887 2.00000 99 -9.1986 2.00000 100 -9.0740 2.00000 101 -8.9856 2.00000 102 -8.8695 2.00000 103 -8.1664 2.00000 104 -8.0483 2.00000 105 -7.9972 2.00000 106 -7.8951 2.00000 107 -7.8746 2.00000 108 -7.8609 2.00000 109 -7.8140 2.00000 110 -7.8124 2.00000 111 -7.7414 2.00000 112 -7.7398 2.00000 113 -7.6520 2.00000 114 -7.6472 2.00000 115 -7.6197 2.00000 116 -7.6111 2.00000 117 -7.5671 2.00000 118 -7.5636 2.00000 119 -7.4976 2.00000 120 -7.4893 2.00000 121 -7.4174 2.00000 122 -7.3602 2.00000 123 -7.3093 2.00000 124 -7.2511 2.00000 125 -7.1734 2.00000 126 -7.1507 2.00000 127 -7.1287 2.00000 128 -7.1194 2.00000 129 -6.8891 2.00000 130 -6.8726 2.00000 131 -6.8333 2.00000 132 -6.8033 2.00000 133 -6.7632 2.00000 134 -6.7124 2.00000 135 -6.7029 2.00000 136 -6.6649 2.00000 137 -6.5917 2.00000 138 -6.5506 2.00000 139 -6.5245 2.00000 140 -6.4183 2.00000 141 -6.4071 2.00000 142 -6.3910 2.00000 143 -6.2687 2.00000 144 -6.2667 2.00000 145 -6.1152 2.00000 146 -6.0966 2.00000 147 -5.9117 2.00000 148 -5.8879 2.00000 149 -5.5212 2.00000 150 -5.5046 2.00000 151 -5.3800 2.00000 152 -5.3385 2.00000 153 -5.1100 2.00000 154 -5.0949 2.00000 155 -5.0702 2.00000 156 -5.0190 2.00000 157 -4.9345 2.00000 158 -4.9028 2.00000 159 -4.7534 2.00000 160 -4.7466 2.00000 161 -4.6634 2.00000 162 -4.6420 2.00000 163 -4.6027 2.00000 164 -4.5853 2.00000 165 -4.5096 2.00000 166 -4.5003 2.00000 167 -4.3346 2.00000 168 -4.3084 2.00000 169 -3.9847 2.00000 170 -3.8977 2.00000 171 -3.8340 2.00000 172 -3.8182 2.00000 173 -3.7824 2.00000 174 -3.7559 2.00000 175 -3.6991 2.00000 176 -3.6887 2.00000 177 -3.6045 2.00000 178 -3.5994 2.00000 179 -3.5734 2.00000 180 -3.5391 2.00000 181 -3.4206 2.00000 182 -3.4196 2.00000 183 -3.3969 2.00000 184 -3.3873 2.00000 185 -3.3465 2.00000 186 -3.3441 2.00000 187 -3.3248 2.00000 188 -3.3166 2.00000 189 -3.2770 2.00000 190 -3.2591 2.00000 191 -3.2163 2.00000 192 -3.1428 2.00000 193 -3.1356 2.00000 194 -3.1096 2.00000 195 -3.0816 2.00000 196 -3.0444 2.00000 197 -3.0404 2.00000 198 -2.9918 2.00000 199 -2.9471 2.00000 200 -2.8914 2.00000 201 -2.8671 2.00000 202 -2.8545 2.00000 203 -2.7544 2.00000 204 -2.7541 2.00000 205 -2.7321 2.00000 206 -2.7180 2.00000 207 -2.7055 2.00000 208 -2.6898 2.00000 209 -2.5776 2.00000 210 -2.5456 2.00000 211 -2.4573 2.00000 212 -2.4545 2.00000 213 -2.4083 2.00000 214 -2.4079 2.00000 215 -2.3654 2.00000 216 -2.3640 2.00000 217 -2.3575 2.00000 218 -2.3209 2.00000 219 -2.2732 2.00000 220 -2.1754 2.00000 221 -2.1176 2.00000 222 -2.1059 2.00000 223 -2.0901 2.00000 224 -1.9783 2.00000 225 -1.9730 2.00000 226 -1.9462 2.00000 227 -1.9445 2.00000 228 -1.9283 2.00000 229 -1.7112 2.00000 230 -1.7087 2.00000 231 -1.6970 2.00000 232 -1.6806 2.00000 233 -1.6728 2.00000 234 -1.6294 2.00000 235 -1.5841 2.00000 236 -1.5805 2.00000 237 -1.4738 2.00000 238 -1.4721 2.00000 239 -1.4358 2.00000 240 -1.3722 2.00000 241 -1.3716 2.00000 242 -1.3474 2.00000 243 -1.3196 2.00000 244 -1.3163 2.00000 245 -1.2884 2.00000 246 -1.2658 2.00000 247 -1.2536 2.00000 248 -1.2453 2.00000 249 -1.2172 2.00000 250 -1.1853 2.00000 251 -1.1749 2.00000 252 -1.1403 2.00000 253 -1.1348 2.00000 254 -1.1317 2.00000 255 -1.0998 2.00000 256 -1.0945 2.00000 257 -1.0862 2.00000 258 -1.0457 2.00000 259 -1.0374 2.00000 260 -1.0265 2.00000 261 -1.0163 2.00000 262 -1.0047 2.00000 263 -0.9977 2.00000 264 -0.9953 2.00000 265 -0.9707 2.00000 266 -0.9572 2.00000 267 -0.9483 2.00000 268 -0.9314 2.00000 269 -0.9128 2.00000 270 -0.8873 2.00000 271 -0.8682 2.00000 272 -0.8367 2.00000 273 -0.8339 2.00000 274 -0.7960 2.00000 275 -0.7421 2.00000 276 -0.7339 2.00000 277 -0.7215 2.00000 278 -0.6729 2.00000 279 -0.5381 2.00000 280 -0.5266 2.00000 281 4.7676 0.00000 282 4.9308 0.00000 283 5.8453 0.00000 284 5.9129 0.00000 285 6.1786 0.00000 286 6.3671 0.00000 287 6.3923 0.00000 288 6.5039 0.00000 289 6.6443 0.00000 290 6.7650 0.00000 291 6.8769 0.00000 292 6.9729 0.00000 293 7.0111 0.00000 294 7.0371 0.00000 295 7.0558 0.00000 296 7.1852 0.00000 297 7.1910 0.00000 298 7.2971 0.00000 299 7.3081 0.00000 300 7.3216 0.00000 301 7.3897 0.00000 302 7.4029 0.00000 303 7.5009 0.00000 304 7.5568 0.00000 305 7.5711 0.00000 306 7.6048 0.00000 307 7.6477 0.00000 308 7.6535 0.00000 309 7.6715 0.00000 310 7.7276 0.00000 311 7.7510 0.00000 312 7.7711 0.00000 313 7.7936 0.00000 314 7.8136 0.00000 315 7.8472 0.00000 316 7.8994 0.00000 317 7.9184 0.00000 318 7.9686 0.00000 319 7.9982 0.00000 320 8.0253 0.00000 321 8.0526 0.00000 322 8.1069 0.00000 323 8.1110 0.00000 324 8.1628 0.00000 325 8.2261 0.00000 326 8.2261 0.00000 327 8.2504 0.00000 328 8.2709 0.00000 329 8.3268 0.00000 330 8.3347 0.00000 331 8.3470 0.00000 332 8.3986 0.00000 333 8.4369 0.00000 334 8.4794 0.00000 335 8.5174 0.00000 336 8.5643 0.00000 337 8.5664 0.00000 338 8.6078 0.00000 339 8.6352 0.00000 340 8.6964 0.00000 341 8.7135 0.00000 342 8.7139 0.00000 343 8.7271 0.00000 344 8.7626 0.00000 345 8.7838 0.00000 346 8.8147 0.00000 347 8.8878 0.00000 348 8.9136 0.00000 349 8.9253 0.00000 350 8.9563 0.00000 351 8.9779 0.00000 352 9.0241 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2534 2.00000 2 -28.2534 2.00000 3 -27.8896 2.00000 4 -27.8895 2.00000 5 -27.8168 2.00000 6 -27.8168 2.00000 7 -27.8108 2.00000 8 -27.8107 2.00000 9 -23.5796 2.00000 10 -23.5739 2.00000 11 -23.5169 2.00000 12 -23.5109 2.00000 13 -23.2736 2.00000 14 -23.2664 2.00000 15 -23.2123 2.00000 16 -23.2097 2.00000 17 -20.1289 2.00000 18 -20.1037 2.00000 19 -20.0676 2.00000 20 -20.0448 2.00000 21 -19.9654 2.00000 22 -19.9486 2.00000 23 -19.9265 2.00000 24 -19.9249 2.00000 25 -19.8857 2.00000 26 -19.8640 2.00000 27 -19.8303 2.00000 28 -19.8262 2.00000 29 -19.7434 2.00000 30 -19.7406 2.00000 31 -19.7182 2.00000 32 -19.6988 2.00000 33 -19.6871 2.00000 34 -19.6867 2.00000 35 -19.6827 2.00000 36 -19.6576 2.00000 37 -19.4374 2.00000 38 -19.4133 2.00000 39 -19.3996 2.00000 40 -19.3935 2.00000 41 -19.3513 2.00000 42 -19.3346 2.00000 43 -19.3248 2.00000 44 -19.3199 2.00000 45 -19.3050 2.00000 46 -19.2965 2.00000 47 -19.2661 2.00000 48 -19.2324 2.00000 49 -19.2090 2.00000 50 -19.1918 2.00000 51 -19.1166 2.00000 52 -19.0970 2.00000 53 -19.0924 2.00000 54 -19.0811 2.00000 55 -19.0364 2.00000 56 -19.0360 2.00000 57 -19.0345 2.00000 58 -19.0167 2.00000 59 -18.9809 2.00000 60 -18.9589 2.00000 61 -18.9238 2.00000 62 -18.8992 2.00000 63 -13.5446 2.00000 64 -13.5434 2.00000 65 -13.0094 2.00000 66 -13.0052 2.00000 67 -12.9300 2.00000 68 -12.9286 2.00000 69 -12.8766 2.00000 70 -12.8730 2.00000 71 -11.7534 2.00000 72 -11.7529 2.00000 73 -11.7523 2.00000 74 -11.7516 2.00000 75 -11.7281 2.00000 76 -11.7278 2.00000 77 -11.4252 2.00000 78 -11.4196 2.00000 79 -11.4012 2.00000 80 -11.3964 2.00000 81 -11.3905 2.00000 82 -11.3895 2.00000 83 -11.3799 2.00000 84 -11.3777 2.00000 85 -11.3565 2.00000 86 -11.3564 2.00000 87 -11.3305 2.00000 88 -11.3258 2.00000 89 -11.3041 2.00000 90 -11.3015 2.00000 91 -11.3003 2.00000 92 -11.2979 2.00000 93 -11.2893 2.00000 94 -11.2866 2.00000 95 -9.6267 2.00000 96 -9.4551 2.00000 97 -9.4121 2.00000 98 -9.2703 2.00000 99 -9.2327 2.00000 100 -9.0583 2.00000 101 -9.0449 2.00000 102 -8.8214 2.00000 103 -8.1679 2.00000 104 -8.0540 2.00000 105 -7.9812 2.00000 106 -7.9099 2.00000 107 -7.8892 2.00000 108 -7.8590 2.00000 109 -7.8180 2.00000 110 -7.8008 2.00000 111 -7.7885 2.00000 112 -7.6547 2.00000 113 -7.6547 2.00000 114 -7.6546 2.00000 115 -7.6331 2.00000 116 -7.6186 2.00000 117 -7.5616 2.00000 118 -7.5494 2.00000 119 -7.5026 2.00000 120 -7.4716 2.00000 121 -7.4136 2.00000 122 -7.3866 2.00000 123 -7.3526 2.00000 124 -7.2562 2.00000 125 -7.1466 2.00000 126 -7.1434 2.00000 127 -7.1304 2.00000 128 -7.0581 2.00000 129 -6.9813 2.00000 130 -6.9082 2.00000 131 -6.7734 2.00000 132 -6.7724 2.00000 133 -6.7713 2.00000 134 -6.7167 2.00000 135 -6.6850 2.00000 136 -6.6796 2.00000 137 -6.6005 2.00000 138 -6.5559 2.00000 139 -6.5301 2.00000 140 -6.4119 2.00000 141 -6.4073 2.00000 142 -6.3840 2.00000 143 -6.2769 2.00000 144 -6.2613 2.00000 145 -6.1244 2.00000 146 -6.0854 2.00000 147 -5.9039 2.00000 148 -5.8963 2.00000 149 -5.5541 2.00000 150 -5.4530 2.00000 151 -5.4008 2.00000 152 -5.3353 2.00000 153 -5.1304 2.00000 154 -5.1012 2.00000 155 -5.0301 2.00000 156 -5.0241 2.00000 157 -4.9609 2.00000 158 -4.8558 2.00000 159 -4.7952 2.00000 160 -4.7392 2.00000 161 -4.6706 2.00000 162 -4.6350 2.00000 163 -4.6211 2.00000 164 -4.5458 2.00000 165 -4.5213 2.00000 166 -4.5083 2.00000 167 -4.3387 2.00000 168 -4.3061 2.00000 169 -3.9999 2.00000 170 -3.8770 2.00000 171 -3.8545 2.00000 172 -3.8154 2.00000 173 -3.7793 2.00000 174 -3.7722 2.00000 175 -3.6802 2.00000 176 -3.6544 2.00000 177 -3.6351 2.00000 178 -3.5885 2.00000 179 -3.5616 2.00000 180 -3.5542 2.00000 181 -3.4511 2.00000 182 -3.4201 2.00000 183 -3.3968 2.00000 184 -3.3860 2.00000 185 -3.3574 2.00000 186 -3.3330 2.00000 187 -3.3201 2.00000 188 -3.3061 2.00000 189 -3.2686 2.00000 190 -3.2536 2.00000 191 -3.2170 2.00000 192 -3.1744 2.00000 193 -3.1469 2.00000 194 -3.0981 2.00000 195 -3.0703 2.00000 196 -3.0353 2.00000 197 -3.0182 2.00000 198 -2.9701 2.00000 199 -2.9632 2.00000 200 -2.8857 2.00000 201 -2.8808 2.00000 202 -2.8264 2.00000 203 -2.7641 2.00000 204 -2.7549 2.00000 205 -2.7527 2.00000 206 -2.7175 2.00000 207 -2.7090 2.00000 208 -2.6763 2.00000 209 -2.5900 2.00000 210 -2.5387 2.00000 211 -2.4815 2.00000 212 -2.4468 2.00000 213 -2.3980 2.00000 214 -2.3972 2.00000 215 -2.3790 2.00000 216 -2.3669 2.00000 217 -2.3599 2.00000 218 -2.2691 2.00000 219 -2.2606 2.00000 220 -2.2121 2.00000 221 -2.1162 2.00000 222 -2.1030 2.00000 223 -2.0936 2.00000 224 -1.9846 2.00000 225 -1.9818 2.00000 226 -1.9667 2.00000 227 -1.9375 2.00000 228 -1.9240 2.00000 229 -1.7090 2.00000 230 -1.7012 2.00000 231 -1.7008 2.00000 232 -1.6828 2.00000 233 -1.6750 2.00000 234 -1.6287 2.00000 235 -1.5798 2.00000 236 -1.5778 2.00000 237 -1.4691 2.00000 238 -1.4655 2.00000 239 -1.4512 2.00000 240 -1.3985 2.00000 241 -1.3760 2.00000 242 -1.3313 2.00000 243 -1.3255 2.00000 244 -1.3244 2.00000 245 -1.2914 2.00000 246 -1.2747 2.00000 247 -1.2314 2.00000 248 -1.2251 2.00000 249 -1.2236 2.00000 250 -1.1888 2.00000 251 -1.1714 2.00000 252 -1.1473 2.00000 253 -1.1439 2.00000 254 -1.1211 2.00000 255 -1.0967 2.00000 256 -1.0732 2.00000 257 -1.0727 2.00000 258 -1.0663 2.00000 259 -1.0424 2.00000 260 -1.0415 2.00000 261 -1.0314 2.00000 262 -1.0265 2.00000 263 -0.9829 2.00000 264 -0.9757 2.00000 265 -0.9738 2.00000 266 -0.9524 2.00000 267 -0.9518 2.00000 268 -0.9146 2.00000 269 -0.8978 2.00000 270 -0.8840 2.00000 271 -0.8759 2.00000 272 -0.8565 2.00000 273 -0.8353 2.00000 274 -0.7966 2.00000 275 -0.7417 2.00000 276 -0.7361 2.00000 277 -0.7201 2.00000 278 -0.6819 2.00000 279 -0.5352 2.00000 280 -0.5190 2.00000 281 4.9555 0.00000 282 5.1263 0.00000 283 5.2070 0.00000 284 5.7222 0.00000 285 6.3055 0.00000 286 6.3790 0.00000 287 6.5929 0.00000 288 6.6640 0.00000 289 6.7395 0.00000 290 6.8459 0.00000 291 6.8600 0.00000 292 6.8872 0.00000 293 7.0076 0.00000 294 7.1173 0.00000 295 7.1302 0.00000 296 7.1374 0.00000 297 7.1681 0.00000 298 7.2481 0.00000 299 7.2595 0.00000 300 7.3082 0.00000 301 7.3619 0.00000 302 7.4945 0.00000 303 7.5224 0.00000 304 7.5397 0.00000 305 7.5998 0.00000 306 7.6238 0.00000 307 7.6341 0.00000 308 7.6701 0.00000 309 7.6849 0.00000 310 7.6913 0.00000 311 7.7669 0.00000 312 7.7759 0.00000 313 7.7812 0.00000 314 7.8300 0.00000 315 7.8316 0.00000 316 7.8745 0.00000 317 7.9099 0.00000 318 7.9112 0.00000 319 7.9164 0.00000 320 8.0196 0.00000 321 8.0229 0.00000 322 8.0561 0.00000 323 8.1638 0.00000 324 8.2063 0.00000 325 8.2065 0.00000 326 8.2289 0.00000 327 8.2456 0.00000 328 8.2589 0.00000 329 8.3626 0.00000 330 8.3800 0.00000 331 8.3977 0.00000 332 8.4478 0.00000 333 8.4743 0.00000 334 8.5020 0.00000 335 8.5034 0.00000 336 8.5106 0.00000 337 8.5526 0.00000 338 8.5571 0.00000 339 8.6124 0.00000 340 8.6197 0.00000 341 8.6656 0.00000 342 8.6676 0.00000 343 8.7018 0.00000 344 8.7999 0.00000 345 8.8027 0.00000 346 8.8095 0.00000 347 8.8305 0.00000 348 8.8364 0.00000 349 8.8757 0.00000 350 8.9607 0.00000 351 8.9768 0.00000 352 8.9881 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2534 2.00000 2 -28.2534 2.00000 3 -27.8896 2.00000 4 -27.8895 2.00000 5 -27.8168 2.00000 6 -27.8168 2.00000 7 -27.8108 2.00000 8 -27.8107 2.00000 9 -23.5808 2.00000 10 -23.5722 2.00000 11 -23.5152 2.00000 12 -23.5124 2.00000 13 -23.2731 2.00000 14 -23.2676 2.00000 15 -23.2134 2.00000 16 -23.2089 2.00000 17 -20.1338 2.00000 18 -20.1004 2.00000 19 -20.0811 2.00000 20 -20.0314 2.00000 21 -19.9648 2.00000 22 -19.9534 2.00000 23 -19.9228 2.00000 24 -19.9211 2.00000 25 -19.8780 2.00000 26 -19.8711 2.00000 27 -19.8284 2.00000 28 -19.8251 2.00000 29 -19.7435 2.00000 30 -19.7404 2.00000 31 -19.7176 2.00000 32 -19.7052 2.00000 33 -19.6976 2.00000 34 -19.6869 2.00000 35 -19.6807 2.00000 36 -19.6475 2.00000 37 -19.4356 2.00000 38 -19.4149 2.00000 39 -19.3953 2.00000 40 -19.3921 2.00000 41 -19.3433 2.00000 42 -19.3414 2.00000 43 -19.3248 2.00000 44 -19.3221 2.00000 45 -19.3032 2.00000 46 -19.2950 2.00000 47 -19.2538 2.00000 48 -19.2410 2.00000 49 -19.2233 2.00000 50 -19.1840 2.00000 51 -19.1153 2.00000 52 -19.0997 2.00000 53 -19.0941 2.00000 54 -19.0812 2.00000 55 -19.0379 2.00000 56 -19.0374 2.00000 57 -19.0350 2.00000 58 -19.0181 2.00000 59 -18.9803 2.00000 60 -18.9586 2.00000 61 -18.9239 2.00000 62 -18.8991 2.00000 63 -13.5466 2.00000 64 -13.5461 2.00000 65 -13.0114 2.00000 66 -13.0064 2.00000 67 -12.9226 2.00000 68 -12.9217 2.00000 69 -12.8769 2.00000 70 -12.8724 2.00000 71 -11.7542 2.00000 72 -11.7529 2.00000 73 -11.7526 2.00000 74 -11.7523 2.00000 75 -11.7302 2.00000 76 -11.7296 2.00000 77 -11.4258 2.00000 78 -11.4198 2.00000 79 -11.4012 2.00000 80 -11.3973 2.00000 81 -11.3904 2.00000 82 -11.3900 2.00000 83 -11.3810 2.00000 84 -11.3776 2.00000 85 -11.3566 2.00000 86 -11.3557 2.00000 87 -11.3306 2.00000 88 -11.3259 2.00000 89 -11.3029 2.00000 90 -11.3019 2.00000 91 -11.3010 2.00000 92 -11.2985 2.00000 93 -11.2896 2.00000 94 -11.2866 2.00000 95 -9.5862 2.00000 96 -9.4029 2.00000 97 -9.3772 2.00000 98 -9.2915 2.00000 99 -9.2100 2.00000 100 -9.0942 2.00000 101 -9.0770 2.00000 102 -8.9199 2.00000 103 -8.1299 2.00000 104 -8.1091 2.00000 105 -8.0380 2.00000 106 -7.8932 2.00000 107 -7.8821 2.00000 108 -7.8672 2.00000 109 -7.8200 2.00000 110 -7.7914 2.00000 111 -7.7651 2.00000 112 -7.6963 2.00000 113 -7.6844 2.00000 114 -7.6454 2.00000 115 -7.6289 2.00000 116 -7.5887 2.00000 117 -7.5859 2.00000 118 -7.5289 2.00000 119 -7.4847 2.00000 120 -7.4798 2.00000 121 -7.4500 2.00000 122 -7.3425 2.00000 123 -7.3288 2.00000 124 -7.2477 2.00000 125 -7.2263 2.00000 126 -7.1365 2.00000 127 -7.0551 2.00000 128 -7.0352 2.00000 129 -6.8935 2.00000 130 -6.8915 2.00000 131 -6.8374 2.00000 132 -6.8057 2.00000 133 -6.7350 2.00000 134 -6.7293 2.00000 135 -6.7041 2.00000 136 -6.6717 2.00000 137 -6.5612 2.00000 138 -6.5221 2.00000 139 -6.4893 2.00000 140 -6.4594 2.00000 141 -6.4442 2.00000 142 -6.3304 2.00000 143 -6.3260 2.00000 144 -6.2990 2.00000 145 -6.1109 2.00000 146 -6.0995 2.00000 147 -5.9154 2.00000 148 -5.8768 2.00000 149 -5.5386 2.00000 150 -5.4727 2.00000 151 -5.3426 2.00000 152 -5.3222 2.00000 153 -5.1619 2.00000 154 -5.0880 2.00000 155 -5.0464 2.00000 156 -5.0200 2.00000 157 -4.9925 2.00000 158 -4.8401 2.00000 159 -4.7577 2.00000 160 -4.7232 2.00000 161 -4.7092 2.00000 162 -4.6733 2.00000 163 -4.6354 2.00000 164 -4.5396 2.00000 165 -4.4855 2.00000 166 -4.4501 2.00000 167 -4.4174 2.00000 168 -4.3888 2.00000 169 -3.9596 2.00000 170 -3.9411 2.00000 171 -3.8893 2.00000 172 -3.7901 2.00000 173 -3.7570 2.00000 174 -3.7358 2.00000 175 -3.6534 2.00000 176 -3.6386 2.00000 177 -3.5599 2.00000 178 -3.4956 2.00000 179 -3.4900 2.00000 180 -3.4767 2.00000 181 -3.4657 2.00000 182 -3.4028 2.00000 183 -3.3702 2.00000 184 -3.3686 2.00000 185 -3.3472 2.00000 186 -3.3414 2.00000 187 -3.3032 2.00000 188 -3.2892 2.00000 189 -3.2880 2.00000 190 -3.2467 2.00000 191 -3.2298 2.00000 192 -3.2085 2.00000 193 -3.1835 2.00000 194 -3.1241 2.00000 195 -3.1045 2.00000 196 -3.0715 2.00000 197 -3.0413 2.00000 198 -3.0327 2.00000 199 -2.9704 2.00000 200 -2.9411 2.00000 201 -2.9022 2.00000 202 -2.8251 2.00000 203 -2.8115 2.00000 204 -2.7991 2.00000 205 -2.7827 2.00000 206 -2.7772 2.00000 207 -2.7080 2.00000 208 -2.6950 2.00000 209 -2.5652 2.00000 210 -2.5487 2.00000 211 -2.4731 2.00000 212 -2.4339 2.00000 213 -2.4159 2.00000 214 -2.4034 2.00000 215 -2.3674 2.00000 216 -2.3653 2.00000 217 -2.3235 2.00000 218 -2.2062 2.00000 219 -2.2055 2.00000 220 -2.1765 2.00000 221 -2.1160 2.00000 222 -2.1155 2.00000 223 -2.0545 2.00000 224 -1.9779 2.00000 225 -1.9602 2.00000 226 -1.9585 2.00000 227 -1.9566 2.00000 228 -1.9424 2.00000 229 -1.6964 2.00000 230 -1.6849 2.00000 231 -1.6821 2.00000 232 -1.6782 2.00000 233 -1.6645 2.00000 234 -1.6554 2.00000 235 -1.6024 2.00000 236 -1.5907 2.00000 237 -1.4925 2.00000 238 -1.4596 2.00000 239 -1.4467 2.00000 240 -1.3787 2.00000 241 -1.3587 2.00000 242 -1.3353 2.00000 243 -1.3305 2.00000 244 -1.3162 2.00000 245 -1.2932 2.00000 246 -1.2714 2.00000 247 -1.2380 2.00000 248 -1.2305 2.00000 249 -1.2136 2.00000 250 -1.1758 2.00000 251 -1.1726 2.00000 252 -1.1375 2.00000 253 -1.1298 2.00000 254 -1.1174 2.00000 255 -1.1060 2.00000 256 -1.0919 2.00000 257 -1.0762 2.00000 258 -1.0706 2.00000 259 -1.0682 2.00000 260 -1.0320 2.00000 261 -1.0275 2.00000 262 -1.0271 2.00000 263 -0.9944 2.00000 264 -0.9936 2.00000 265 -0.9911 2.00000 266 -0.9833 2.00000 267 -0.9384 2.00000 268 -0.9313 2.00000 269 -0.9289 2.00000 270 -0.8856 2.00000 271 -0.8732 2.00000 272 -0.8372 2.00000 273 -0.8306 2.00000 274 -0.8297 2.00000 275 -0.7522 2.00000 276 -0.7311 2.00000 277 -0.7221 2.00000 278 -0.7166 2.00000 279 -0.5327 2.00000 280 -0.5111 2.00000 281 4.9788 0.00000 282 5.2062 0.00000 283 5.9501 0.00000 284 5.9791 0.00000 285 6.0696 0.00000 286 6.1842 0.00000 287 6.3096 0.00000 288 6.5290 0.00000 289 6.5298 0.00000 290 6.5975 0.00000 291 6.7943 0.00000 292 6.8175 0.00000 293 6.8511 0.00000 294 6.9240 0.00000 295 7.0590 0.00000 296 7.0965 0.00000 297 7.1345 0.00000 298 7.1893 0.00000 299 7.1913 0.00000 300 7.3424 0.00000 301 7.3714 0.00000 302 7.4238 0.00000 303 7.4747 0.00000 304 7.5351 0.00000 305 7.5833 0.00000 306 7.6004 0.00000 307 7.6407 0.00000 308 7.6471 0.00000 309 7.7369 0.00000 310 7.8077 0.00000 311 7.8108 0.00000 312 7.8336 0.00000 313 7.8361 0.00000 314 7.8481 0.00000 315 7.8738 0.00000 316 7.9164 0.00000 317 7.9869 0.00000 318 8.0346 0.00000 319 8.0460 0.00000 320 8.0752 0.00000 321 8.1252 0.00000 322 8.1536 0.00000 323 8.1710 0.00000 324 8.1786 0.00000 325 8.2759 0.00000 326 8.2828 0.00000 327 8.2828 0.00000 328 8.3434 0.00000 329 8.3502 0.00000 330 8.3585 0.00000 331 8.3640 0.00000 332 8.4848 0.00000 333 8.5197 0.00000 334 8.5218 0.00000 335 8.5501 0.00000 336 8.5850 0.00000 337 8.5855 0.00000 338 8.6416 0.00000 339 8.6453 0.00000 340 8.6689 0.00000 341 8.6801 0.00000 342 8.7206 0.00000 343 8.7262 0.00000 344 8.7490 0.00000 345 8.8384 0.00000 346 8.8562 0.00000 347 8.8576 0.00000 348 8.8857 0.00000 349 8.9125 0.00000 350 8.9173 0.00000 351 8.9895 0.00000 352 8.9949 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2534 2.00000 2 -28.2534 2.00000 3 -27.8895 2.00000 4 -27.8895 2.00000 5 -27.8168 2.00000 6 -27.8168 2.00000 7 -27.8108 2.00000 8 -27.8108 2.00000 9 -23.5801 2.00000 10 -23.5730 2.00000 11 -23.5160 2.00000 12 -23.5116 2.00000 13 -23.2735 2.00000 14 -23.2672 2.00000 15 -23.2129 2.00000 16 -23.2094 2.00000 17 -20.1335 2.00000 18 -20.1003 2.00000 19 -20.0814 2.00000 20 -20.0317 2.00000 21 -19.9631 2.00000 22 -19.9523 2.00000 23 -19.9239 2.00000 24 -19.9234 2.00000 25 -19.8757 2.00000 26 -19.8712 2.00000 27 -19.8277 2.00000 28 -19.8273 2.00000 29 -19.7421 2.00000 30 -19.7420 2.00000 31 -19.7202 2.00000 32 -19.7029 2.00000 33 -19.6957 2.00000 34 -19.6854 2.00000 35 -19.6837 2.00000 36 -19.6470 2.00000 37 -19.4335 2.00000 38 -19.4149 2.00000 39 -19.3974 2.00000 40 -19.3926 2.00000 41 -19.3471 2.00000 42 -19.3377 2.00000 43 -19.3240 2.00000 44 -19.3230 2.00000 45 -19.3030 2.00000 46 -19.2942 2.00000 47 -19.2598 2.00000 48 -19.2365 2.00000 49 -19.2165 2.00000 50 -19.1891 2.00000 51 -19.1160 2.00000 52 -19.0994 2.00000 53 -19.0946 2.00000 54 -19.0806 2.00000 55 -19.0388 2.00000 56 -19.0366 2.00000 57 -19.0354 2.00000 58 -19.0174 2.00000 59 -18.9803 2.00000 60 -18.9585 2.00000 61 -18.9239 2.00000 62 -18.8993 2.00000 63 -13.5465 2.00000 64 -13.5463 2.00000 65 -13.0092 2.00000 66 -13.0088 2.00000 67 -12.9223 2.00000 68 -12.9220 2.00000 69 -12.8746 2.00000 70 -12.8744 2.00000 71 -11.7538 2.00000 72 -11.7534 2.00000 73 -11.7526 2.00000 74 -11.7523 2.00000 75 -11.7299 2.00000 76 -11.7298 2.00000 77 -11.4235 2.00000 78 -11.4234 2.00000 79 -11.3995 2.00000 80 -11.3993 2.00000 81 -11.3880 2.00000 82 -11.3876 2.00000 83 -11.3818 2.00000 84 -11.3810 2.00000 85 -11.3559 2.00000 86 -11.3559 2.00000 87 -11.3282 2.00000 88 -11.3281 2.00000 89 -11.3021 2.00000 90 -11.3017 2.00000 91 -11.3007 2.00000 92 -11.3004 2.00000 93 -11.2879 2.00000 94 -11.2878 2.00000 95 -9.5858 2.00000 96 -9.4027 2.00000 97 -9.3767 2.00000 98 -9.2844 2.00000 99 -9.2114 2.00000 100 -9.1029 2.00000 101 -9.0796 2.00000 102 -8.9149 2.00000 103 -8.1298 2.00000 104 -8.1074 2.00000 105 -8.0401 2.00000 106 -7.8998 2.00000 107 -7.8906 2.00000 108 -7.8453 2.00000 109 -7.8193 2.00000 110 -7.7883 2.00000 111 -7.7548 2.00000 112 -7.7430 2.00000 113 -7.7031 2.00000 114 -7.6177 2.00000 115 -7.6045 2.00000 116 -7.5779 2.00000 117 -7.5759 2.00000 118 -7.5552 2.00000 119 -7.4868 2.00000 120 -7.4710 2.00000 121 -7.4401 2.00000 122 -7.3443 2.00000 123 -7.3410 2.00000 124 -7.2446 2.00000 125 -7.2407 2.00000 126 -7.1279 2.00000 127 -7.0561 2.00000 128 -7.0316 2.00000 129 -6.9118 2.00000 130 -6.8772 2.00000 131 -6.8377 2.00000 132 -6.8140 2.00000 133 -6.7386 2.00000 134 -6.7101 2.00000 135 -6.7092 2.00000 136 -6.6953 2.00000 137 -6.5473 2.00000 138 -6.4945 2.00000 139 -6.4854 2.00000 140 -6.4815 2.00000 141 -6.4411 2.00000 142 -6.3260 2.00000 143 -6.3196 2.00000 144 -6.3166 2.00000 145 -6.1110 2.00000 146 -6.0979 2.00000 147 -5.9058 2.00000 148 -5.8875 2.00000 149 -5.5160 2.00000 150 -5.4823 2.00000 151 -5.3471 2.00000 152 -5.3403 2.00000 153 -5.1257 2.00000 154 -5.1225 2.00000 155 -5.0600 2.00000 156 -5.0210 2.00000 157 -4.9197 2.00000 158 -4.9035 2.00000 159 -4.7304 2.00000 160 -4.7147 2.00000 161 -4.7095 2.00000 162 -4.6871 2.00000 163 -4.5994 2.00000 164 -4.5903 2.00000 165 -4.4849 2.00000 166 -4.4554 2.00000 167 -4.4225 2.00000 168 -4.3841 2.00000 169 -3.9637 2.00000 170 -3.9484 2.00000 171 -3.8794 2.00000 172 -3.7730 2.00000 173 -3.7560 2.00000 174 -3.7447 2.00000 175 -3.6601 2.00000 176 -3.6280 2.00000 177 -3.5455 2.00000 178 -3.5025 2.00000 179 -3.4951 2.00000 180 -3.4887 2.00000 181 -3.4790 2.00000 182 -3.3900 2.00000 183 -3.3792 2.00000 184 -3.3693 2.00000 185 -3.3518 2.00000 186 -3.3211 2.00000 187 -3.3205 2.00000 188 -3.2884 2.00000 189 -3.2654 2.00000 190 -3.2441 2.00000 191 -3.2276 2.00000 192 -3.2028 2.00000 193 -3.1960 2.00000 194 -3.1038 2.00000 195 -3.0938 2.00000 196 -3.0868 2.00000 197 -3.0298 2.00000 198 -3.0228 2.00000 199 -2.9491 2.00000 200 -2.9462 2.00000 201 -2.8963 2.00000 202 -2.8906 2.00000 203 -2.8167 2.00000 204 -2.8030 2.00000 205 -2.7828 2.00000 206 -2.7573 2.00000 207 -2.7127 2.00000 208 -2.7025 2.00000 209 -2.5579 2.00000 210 -2.5291 2.00000 211 -2.4697 2.00000 212 -2.4352 2.00000 213 -2.4134 2.00000 214 -2.4090 2.00000 215 -2.3719 2.00000 216 -2.3521 2.00000 217 -2.3309 2.00000 218 -2.2293 2.00000 219 -2.2172 2.00000 220 -2.1518 2.00000 221 -2.1216 2.00000 222 -2.1078 2.00000 223 -2.0603 2.00000 224 -1.9745 2.00000 225 -1.9742 2.00000 226 -1.9678 2.00000 227 -1.9618 2.00000 228 -1.9356 2.00000 229 -1.7033 2.00000 230 -1.6806 2.00000 231 -1.6711 2.00000 232 -1.6710 2.00000 233 -1.6702 2.00000 234 -1.6490 2.00000 235 -1.6090 2.00000 236 -1.5751 2.00000 237 -1.5019 2.00000 238 -1.4582 2.00000 239 -1.4483 2.00000 240 -1.3793 2.00000 241 -1.3601 2.00000 242 -1.3409 2.00000 243 -1.3263 2.00000 244 -1.3137 2.00000 245 -1.2859 2.00000 246 -1.2739 2.00000 247 -1.2644 2.00000 248 -1.2201 2.00000 249 -1.2029 2.00000 250 -1.1834 2.00000 251 -1.1599 2.00000 252 -1.1571 2.00000 253 -1.1423 2.00000 254 -1.1334 2.00000 255 -1.1213 2.00000 256 -1.0862 2.00000 257 -1.0741 2.00000 258 -1.0476 2.00000 259 -1.0340 2.00000 260 -1.0340 2.00000 261 -1.0092 2.00000 262 -1.0029 2.00000 263 -0.9964 2.00000 264 -0.9922 2.00000 265 -0.9867 2.00000 266 -0.9699 2.00000 267 -0.9686 2.00000 268 -0.9492 2.00000 269 -0.9144 2.00000 270 -0.8937 2.00000 271 -0.8667 2.00000 272 -0.8648 2.00000 273 -0.8313 2.00000 274 -0.8273 2.00000 275 -0.7822 2.00000 276 -0.7406 2.00000 277 -0.7239 2.00000 278 -0.6685 2.00000 279 -0.5347 2.00000 280 -0.5252 2.00000 281 5.1525 0.00000 282 5.4591 0.00000 283 5.5185 0.00000 284 5.6027 0.00000 285 6.1244 0.00000 286 6.1884 0.00000 287 6.3588 0.00000 288 6.4982 0.00000 289 6.5152 0.00000 290 6.6522 0.00000 291 6.8319 0.00000 292 6.8587 0.00000 293 6.9557 0.00000 294 7.0892 0.00000 295 7.1059 0.00000 296 7.1343 0.00000 297 7.1725 0.00000 298 7.2532 0.00000 299 7.2707 0.00000 300 7.2893 0.00000 301 7.3888 0.00000 302 7.4149 0.00000 303 7.4302 0.00000 304 7.5599 0.00000 305 7.5744 0.00000 306 7.5980 0.00000 307 7.6463 0.00000 308 7.6678 0.00000 309 7.6830 0.00000 310 7.7230 0.00000 311 7.7882 0.00000 312 7.8204 0.00000 313 7.8215 0.00000 314 7.8637 0.00000 315 7.9035 0.00000 316 7.9350 0.00000 317 7.9575 0.00000 318 7.9730 0.00000 319 8.0378 0.00000 320 8.0526 0.00000 321 8.0967 0.00000 322 8.1561 0.00000 323 8.1903 0.00000 324 8.1987 0.00000 325 8.2308 0.00000 326 8.2474 0.00000 327 8.2866 0.00000 328 8.2933 0.00000 329 8.3446 0.00000 330 8.3733 0.00000 331 8.4004 0.00000 332 8.4025 0.00000 333 8.4183 0.00000 334 8.4951 0.00000 335 8.5287 0.00000 336 8.5628 0.00000 337 8.5928 0.00000 338 8.6011 0.00000 339 8.6151 0.00000 340 8.6862 0.00000 341 8.7044 0.00000 342 8.7476 0.00000 343 8.7866 0.00000 344 8.8248 0.00000 345 8.8414 0.00000 346 8.8659 0.00000 347 8.9015 0.00000 348 8.9125 0.00000 349 8.9249 0.00000 350 8.9570 0.00000 351 8.9979 0.00000 352 9.0237 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2534 2.00000 2 -28.2534 2.00000 3 -27.8896 2.00000 4 -27.8895 2.00000 5 -27.8168 2.00000 6 -27.8168 2.00000 7 -27.8108 2.00000 8 -27.8107 2.00000 9 -23.5794 2.00000 10 -23.5737 2.00000 11 -23.5168 2.00000 12 -23.5108 2.00000 13 -23.2739 2.00000 14 -23.2667 2.00000 15 -23.2125 2.00000 16 -23.2098 2.00000 17 -20.1338 2.00000 18 -20.1005 2.00000 19 -20.0810 2.00000 20 -20.0308 2.00000 21 -19.9618 2.00000 22 -19.9532 2.00000 23 -19.9281 2.00000 24 -19.9218 2.00000 25 -19.8729 2.00000 26 -19.8714 2.00000 27 -19.8290 2.00000 28 -19.8273 2.00000 29 -19.7436 2.00000 30 -19.7406 2.00000 31 -19.7219 2.00000 32 -19.6996 2.00000 33 -19.6956 2.00000 34 -19.6869 2.00000 35 -19.6845 2.00000 36 -19.6464 2.00000 37 -19.4312 2.00000 38 -19.4150 2.00000 39 -19.3992 2.00000 40 -19.3931 2.00000 41 -19.3515 2.00000 42 -19.3346 2.00000 43 -19.3251 2.00000 44 -19.3210 2.00000 45 -19.3031 2.00000 46 -19.2936 2.00000 47 -19.2655 2.00000 48 -19.2291 2.00000 49 -19.2137 2.00000 50 -19.1929 2.00000 51 -19.1162 2.00000 52 -19.0995 2.00000 53 -19.0950 2.00000 54 -19.0808 2.00000 55 -19.0395 2.00000 56 -19.0361 2.00000 57 -19.0356 2.00000 58 -19.0167 2.00000 59 -18.9803 2.00000 60 -18.9584 2.00000 61 -18.9238 2.00000 62 -18.8995 2.00000 63 -13.5468 2.00000 64 -13.5459 2.00000 65 -13.0110 2.00000 66 -13.0068 2.00000 67 -12.9229 2.00000 68 -12.9212 2.00000 69 -12.8769 2.00000 70 -12.8722 2.00000 71 -11.7548 2.00000 72 -11.7529 2.00000 73 -11.7526 2.00000 74 -11.7520 2.00000 75 -11.7300 2.00000 76 -11.7297 2.00000 77 -11.4257 2.00000 78 -11.4201 2.00000 79 -11.4015 2.00000 80 -11.3970 2.00000 81 -11.3910 2.00000 82 -11.3895 2.00000 83 -11.3805 2.00000 84 -11.3786 2.00000 85 -11.3565 2.00000 86 -11.3563 2.00000 87 -11.3308 2.00000 88 -11.3256 2.00000 89 -11.3031 2.00000 90 -11.3025 2.00000 91 -11.3005 2.00000 92 -11.2982 2.00000 93 -11.2896 2.00000 94 -11.2864 2.00000 95 -9.5852 2.00000 96 -9.4024 2.00000 97 -9.3758 2.00000 98 -9.2768 2.00000 99 -9.2148 2.00000 100 -9.1065 2.00000 101 -9.0865 2.00000 102 -8.9100 2.00000 103 -8.1310 2.00000 104 -8.1062 2.00000 105 -8.0408 2.00000 106 -7.9114 2.00000 107 -7.8770 2.00000 108 -7.8490 2.00000 109 -7.8182 2.00000 110 -7.7919 2.00000 111 -7.7810 2.00000 112 -7.7058 2.00000 113 -7.6871 2.00000 114 -7.6436 2.00000 115 -7.6190 2.00000 116 -7.5762 2.00000 117 -7.5760 2.00000 118 -7.5175 2.00000 119 -7.4902 2.00000 120 -7.4744 2.00000 121 -7.4391 2.00000 122 -7.3635 2.00000 123 -7.3397 2.00000 124 -7.2652 2.00000 125 -7.2233 2.00000 126 -7.1187 2.00000 127 -7.0568 2.00000 128 -7.0189 2.00000 129 -6.9125 2.00000 130 -6.8996 2.00000 131 -6.8295 2.00000 132 -6.7811 2.00000 133 -6.7745 2.00000 134 -6.7640 2.00000 135 -6.6954 2.00000 136 -6.6666 2.00000 137 -6.5266 2.00000 138 -6.4925 2.00000 139 -6.4881 2.00000 140 -6.4836 2.00000 141 -6.4402 2.00000 142 -6.3420 2.00000 143 -6.3251 2.00000 144 -6.2989 2.00000 145 -6.1241 2.00000 146 -6.0813 2.00000 147 -5.9000 2.00000 148 -5.8989 2.00000 149 -5.5342 2.00000 150 -5.4246 2.00000 151 -5.3820 2.00000 152 -5.3373 2.00000 153 -5.1457 2.00000 154 -5.1102 2.00000 155 -5.0621 2.00000 156 -5.0138 2.00000 157 -4.9798 2.00000 158 -4.8358 2.00000 159 -4.7300 2.00000 160 -4.7085 2.00000 161 -4.7075 2.00000 162 -4.6948 2.00000 163 -4.6394 2.00000 164 -4.5715 2.00000 165 -4.4784 2.00000 166 -4.4626 2.00000 167 -4.4199 2.00000 168 -4.3888 2.00000 169 -3.9642 2.00000 170 -3.9411 2.00000 171 -3.8940 2.00000 172 -3.7767 2.00000 173 -3.7666 2.00000 174 -3.7187 2.00000 175 -3.6452 2.00000 176 -3.6157 2.00000 177 -3.5319 2.00000 178 -3.5283 2.00000 179 -3.5102 2.00000 180 -3.4834 2.00000 181 -3.4644 2.00000 182 -3.4240 2.00000 183 -3.3867 2.00000 184 -3.3576 2.00000 185 -3.3201 2.00000 186 -3.3151 2.00000 187 -3.3114 2.00000 188 -3.2768 2.00000 189 -3.2711 2.00000 190 -3.2449 2.00000 191 -3.2427 2.00000 192 -3.1981 2.00000 193 -3.1974 2.00000 194 -3.1263 2.00000 195 -3.1120 2.00000 196 -3.0959 2.00000 197 -3.0259 2.00000 198 -2.9994 2.00000 199 -2.9613 2.00000 200 -2.9325 2.00000 201 -2.8861 2.00000 202 -2.8824 2.00000 203 -2.8310 2.00000 204 -2.8053 2.00000 205 -2.7835 2.00000 206 -2.7381 2.00000 207 -2.7087 2.00000 208 -2.6963 2.00000 209 -2.5937 2.00000 210 -2.5116 2.00000 211 -2.4575 2.00000 212 -2.4533 2.00000 213 -2.4114 2.00000 214 -2.3919 2.00000 215 -2.3809 2.00000 216 -2.3529 2.00000 217 -2.3315 2.00000 218 -2.2277 2.00000 219 -2.1993 2.00000 220 -2.1649 2.00000 221 -2.1306 2.00000 222 -2.1171 2.00000 223 -2.0622 2.00000 224 -2.0002 2.00000 225 -1.9672 2.00000 226 -1.9584 2.00000 227 -1.9555 2.00000 228 -1.9477 2.00000 229 -1.6992 2.00000 230 -1.6874 2.00000 231 -1.6682 2.00000 232 -1.6650 2.00000 233 -1.6601 2.00000 234 -1.6523 2.00000 235 -1.6005 2.00000 236 -1.5734 2.00000 237 -1.4901 2.00000 238 -1.4642 2.00000 239 -1.4450 2.00000 240 -1.4102 2.00000 241 -1.3563 2.00000 242 -1.3467 2.00000 243 -1.3356 2.00000 244 -1.3287 2.00000 245 -1.3097 2.00000 246 -1.2854 2.00000 247 -1.2300 2.00000 248 -1.2285 2.00000 249 -1.1808 2.00000 250 -1.1756 2.00000 251 -1.1752 2.00000 252 -1.1526 2.00000 253 -1.1237 2.00000 254 -1.0921 2.00000 255 -1.0905 2.00000 256 -1.0846 2.00000 257 -1.0756 2.00000 258 -1.0740 2.00000 259 -1.0643 2.00000 260 -1.0458 2.00000 261 -1.0225 2.00000 262 -1.0040 2.00000 263 -1.0005 2.00000 264 -0.9951 2.00000 265 -0.9855 2.00000 266 -0.9644 2.00000 267 -0.9462 2.00000 268 -0.9237 2.00000 269 -0.9150 2.00000 270 -0.8938 2.00000 271 -0.8861 2.00000 272 -0.8642 2.00000 273 -0.8314 2.00000 274 -0.8252 2.00000 275 -0.7943 2.00000 276 -0.7498 2.00000 277 -0.7180 2.00000 278 -0.6766 2.00000 279 -0.5253 2.00000 280 -0.5233 2.00000 281 5.2412 0.00000 282 5.4732 0.00000 283 5.6789 0.00000 284 5.7123 0.00000 285 5.7927 0.00000 286 5.9368 0.00000 287 6.0986 0.00000 288 6.4372 0.00000 289 6.7393 0.00000 290 6.7657 0.00000 291 6.9061 0.00000 292 7.0062 0.00000 293 7.0129 0.00000 294 7.0695 0.00000 295 7.1078 0.00000 296 7.1585 0.00000 297 7.1887 0.00000 298 7.2146 0.00000 299 7.2582 0.00000 300 7.3512 0.00000 301 7.3996 0.00000 302 7.4776 0.00000 303 7.5239 0.00000 304 7.5332 0.00000 305 7.5529 0.00000 306 7.6233 0.00000 307 7.6602 0.00000 308 7.6660 0.00000 309 7.6838 0.00000 310 7.7712 0.00000 311 7.7823 0.00000 312 7.7980 0.00000 313 7.8052 0.00000 314 7.8761 0.00000 315 7.8920 0.00000 316 7.9189 0.00000 317 7.9573 0.00000 318 7.9777 0.00000 319 8.0076 0.00000 320 8.0355 0.00000 321 8.0571 0.00000 322 8.0944 0.00000 323 8.1234 0.00000 324 8.1797 0.00000 325 8.1880 0.00000 326 8.2178 0.00000 327 8.2340 0.00000 328 8.3041 0.00000 329 8.3564 0.00000 330 8.3839 0.00000 331 8.3981 0.00000 332 8.4355 0.00000 333 8.4751 0.00000 334 8.5200 0.00000 335 8.5253 0.00000 336 8.5642 0.00000 337 8.5996 0.00000 338 8.6091 0.00000 339 8.6244 0.00000 340 8.6262 0.00000 341 8.6860 0.00000 342 8.7043 0.00000 343 8.7139 0.00000 344 8.8088 0.00000 345 8.8127 0.00000 346 8.9066 0.00000 347 8.9273 0.00000 348 8.9479 0.00000 349 8.9881 0.00000 350 8.9945 0.00000 351 9.0148 0.00000 352 9.0236 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.709 0.090 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.090 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.797 -0.000 0.000 -16.549 -0.000 0.000 -0.001 -0.001 -0.000 -16.799 0.000 -0.000 -16.551 0.000 -0.001 -0.001 0.000 0.000 -16.798 0.000 0.000 -16.550 -0.000 -0.000 -16.549 -0.000 0.000 -16.297 -0.000 0.000 -0.001 -0.001 -0.000 -16.551 0.000 -0.000 -16.299 0.000 -0.001 -0.001 0.000 0.000 -16.550 0.000 0.000 -16.298 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.013 -0.020 0.000 0.013 0.020 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.071 0.006 0.000 -0.062 0.005 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.180 0.000 0.000 -1.181 0.000 0.000 0.030 0.006 0.000 0.000 0.000 -0.013 0.071 0.000 3.048 -0.050 0.000 -1.076 0.048 0.000 0.000 0.029 -0.014 -0.005 -0.020 0.006 0.000 -0.050 3.234 0.000 0.048 -1.239 0.000 0.000 -0.016 -0.010 -0.010 0.000 0.000 -1.181 0.000 0.000 1.194 0.000 0.000 -0.024 -0.006 0.000 0.000 0.000 0.013 -0.062 0.000 -1.076 0.048 0.000 1.115 -0.048 0.000 0.000 -0.024 0.014 0.005 0.020 0.005 0.000 0.048 -1.239 0.000 -0.048 1.256 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.029 -0.016 0.000 -0.024 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.014 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908061 Edisp (eV): -12.29925 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.86483 1126.86483 1126.86483 Ewald -5131.88917 -8219.65005 -7133.24423 0.00000 -0.00013 380.84599 Hartree 6066.28455 3983.33312 4420.37471 -0.00000 -0.00000 265.23741 E(xc) -2508.44513 -2513.25269 -2509.52408 0.00003 0.00000 1.11355 Local -9186.88458 -4239.73667 -5543.69811 0.00027 0.00003 -628.75838 n-local -683.54611 -693.04654 -683.13024 0.00272 -0.00307 -2.36473 augment 156.68505 170.70189 155.60052 -0.00037 0.00005 -0.41922 Kinetic 10174.99731 10399.80362 10180.22829 0.06539 -0.00082 -15.84914 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.00063 -15.00931 -13.65467 0.00000 -0.00000 0.43969 ------------------------------------------------------------------------------------- Total 0.06612 0.00820 -0.18299 0.00000 0.00000 0.24518 in kB 0.06913 0.00857 -0.19133 0.00000 0.00000 0.25635 external pressure = -0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.33 direct lattice vectors reciprocal lattice vectors 19.912228028 0.000000000 -0.219037552 0.050273764 -0.062229540 0.004851469 9.956114014 8.034769316 -0.109518776 0.000000000 0.124459080 0.000000000 -0.925237369 0.000000000 9.587851844 0.001148520 0.000000000 0.104409483 length of vectors 19.913432715 12.794284606 9.632391561 0.080146764 0.124459080 0.104415800 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 -.604E-06 0.544E+02 0.126E+03 -.103E-04 -.548E+02 0.451E+00 0.136E-19 0.382E+00 -.126E-02 0.887E-07 0.101E-02 0.126E+03 0.604E-06 -.544E+02 -.126E+03 0.103E-04 0.548E+02 -.451E+00 -.136E-19 -.382E+00 0.126E-02 -.886E-07 -.101E-02 -.140E+03 -.197E-05 0.598E+02 0.140E+03 0.195E-04 -.601E+02 0.608E+00 0.000E+00 0.284E+00 0.117E-02 -.889E-07 0.437E-03 0.140E+03 0.197E-05 -.598E+02 -.140E+03 -.195E-04 0.601E+02 -.608E+00 0.000E+00 -.284E+00 -.117E-02 0.889E-07 -.437E-03 -.357E+02 -.747E+02 -.639E+02 0.351E+02 0.741E+02 0.644E+02 0.542E+00 0.543E+00 -.401E+00 0.801E-03 0.894E-03 -.101E-02 0.357E+02 -.747E+02 0.639E+02 -.351E+02 0.741E+02 -.644E+02 -.542E+00 0.543E+00 0.401E+00 -.801E-03 0.894E-03 0.101E-02 0.357E+02 0.747E+02 0.639E+02 -.351E+02 -.741E+02 -.644E+02 -.542E+00 -.543E+00 0.401E+00 -.801E-03 -.894E-03 0.101E-02 -.357E+02 0.747E+02 -.639E+02 0.351E+02 -.741E+02 0.644E+02 0.542E+00 -.543E+00 -.401E+00 0.801E-03 -.894E-03 -.101E-02 -.753E-12 -.617E-13 -.220E-11 -.129E-13 0.328E-14 0.177E-13 0.646E-25 0.000E+00 0.000E+00 -.268E-12 0.607E-12 -.103E-11 0.631E-13 -.182E-13 0.151E-13 -.167E-13 -.855E-14 -.297E-13 -.517E-25 0.000E+00 0.258E-25 0.918E-12 0.161E-12 -.774E-12 -.877E-14 -.364E-13 -.750E-14 0.261E-14 -.278E-14 -.338E-14 0.284E-24 0.000E+00 0.000E+00 0.468E-12 0.462E-13 0.496E-12 0.100E-11 0.321E-11 0.230E-11 0.213E-13 0.101E-13 0.709E-14 -.181E-24 0.000E+00 -.207E-24 -.125E-12 0.488E-12 -.135E-11 -.122E+01 0.634E+00 0.161E+01 0.121E+01 -.468E+00 -.197E+01 0.238E-01 -.144E+00 0.346E+00 0.396E-03 0.553E-04 0.651E-03 0.122E+01 0.634E+00 -.161E+01 -.121E+01 -.468E+00 0.197E+01 -.238E-01 -.144E+00 -.346E+00 -.396E-03 0.553E-04 -.651E-03 0.122E+01 -.634E+00 -.161E+01 -.121E+01 0.468E+00 0.197E+01 -.238E-01 0.144E+00 -.346E+00 -.396E-03 -.553E-04 -.651E-03 -.122E+01 -.634E+00 0.161E+01 0.121E+01 0.468E+00 -.197E+01 0.238E-01 0.144E+00 0.346E+00 0.396E-03 -.553E-04 0.651E-03 -.540E+02 0.495E+01 -.593E+01 0.531E+02 -.689E+01 0.646E+01 0.907E+00 0.194E+01 -.570E+00 -.105E-02 0.130E-02 -.207E-02 0.540E+02 0.495E+01 0.593E+01 -.531E+02 -.689E+01 -.646E+01 -.907E+00 0.194E+01 0.570E+00 0.105E-02 0.130E-02 0.207E-02 0.540E+02 -.495E+01 0.593E+01 -.531E+02 0.689E+01 -.646E+01 -.907E+00 -.194E+01 0.570E+00 0.105E-02 -.130E-02 0.207E-02 -.540E+02 -.495E+01 -.593E+01 0.531E+02 0.689E+01 0.646E+01 0.907E+00 -.194E+01 -.570E+00 -.105E-02 -.130E-02 -.207E-02 0.520E+02 -.426E+01 0.128E+02 -.545E+02 0.575E+01 -.127E+02 0.250E+01 -.149E+01 -.976E-01 -.219E-02 0.572E-03 -.259E-02 -.520E+02 -.426E+01 -.128E+02 0.545E+02 0.575E+01 0.127E+02 -.250E+01 -.149E+01 0.976E-01 0.219E-02 0.572E-03 0.259E-02 -.520E+02 0.426E+01 -.128E+02 0.545E+02 -.575E+01 0.127E+02 -.250E+01 0.149E+01 0.976E-01 0.219E-02 -.572E-03 0.259E-02 0.520E+02 0.426E+01 0.128E+02 -.545E+02 -.575E+01 -.127E+02 0.250E+01 0.149E+01 -.976E-01 -.219E-02 -.572E-03 -.259E-02 0.127E+02 -.181E-06 -.558E+02 -.131E+02 0.104E-04 0.561E+02 0.384E+00 -.271E-19 -.241E+00 -.351E-03 -.690E-07 0.349E-02 -.127E+02 0.181E-06 0.558E+02 0.131E+02 -.104E-04 -.561E+02 -.384E+00 0.271E-19 0.241E+00 0.351E-03 0.690E-07 -.349E-02 0.368E+02 -.112E-07 0.757E+02 -.374E+02 0.779E-05 -.761E+02 0.610E+00 0.542E-19 0.436E+00 -.158E-02 -.813E-07 0.187E-02 -.368E+02 0.112E-07 -.757E+02 0.374E+02 -.779E-05 0.761E+02 -.610E+00 -.542E-19 -.436E+00 0.158E-02 0.813E-07 -.187E-02 0.212E+02 -.821E+02 0.313E+02 -.214E+02 0.824E+02 -.317E+02 0.223E+00 -.164E+00 0.386E+00 -.655E-03 0.148E-02 -.101E-02 -.212E+02 -.821E+02 -.313E+02 0.214E+02 0.824E+02 0.317E+02 -.223E+00 -.164E+00 -.386E+00 0.655E-03 0.148E-02 0.101E-02 -.212E+02 0.821E+02 -.313E+02 0.214E+02 -.824E+02 0.317E+02 -.223E+00 0.164E+00 -.386E+00 0.655E-03 -.148E-02 0.101E-02 0.212E+02 0.821E+02 0.313E+02 -.214E+02 -.824E+02 -.317E+02 0.223E+00 0.164E+00 0.386E+00 -.655E-03 -.148E-02 -.101E-02 0.243E+02 -.228E+03 0.100E+03 -.343E+02 0.263E+03 -.120E+03 0.101E+02 -.353E+02 0.202E+02 0.597E-03 0.660E-03 0.628E-03 -.243E+02 -.228E+03 -.100E+03 0.343E+02 0.263E+03 0.120E+03 -.101E+02 -.353E+02 -.202E+02 -.597E-03 0.660E-03 -.628E-03 -.243E+02 0.228E+03 -.100E+03 0.343E+02 -.263E+03 0.120E+03 -.101E+02 0.353E+02 -.202E+02 -.597E-03 -.660E-03 -.628E-03 0.243E+02 0.228E+03 0.100E+03 -.343E+02 -.263E+03 -.120E+03 0.101E+02 0.353E+02 0.202E+02 0.597E-03 -.660E-03 0.628E-03 0.106E+02 0.236E+03 0.113E+03 -.193E+02 -.271E+03 -.135E+03 0.882E+01 0.359E+02 0.223E+02 -.960E-03 -.129E-02 0.982E-03 -.106E+02 0.236E+03 -.113E+03 0.193E+02 -.271E+03 0.135E+03 -.882E+01 0.359E+02 -.223E+02 0.960E-03 -.129E-02 -.982E-03 -.106E+02 -.236E+03 -.113E+03 0.193E+02 0.271E+03 0.135E+03 -.882E+01 -.359E+02 -.223E+02 0.960E-03 0.129E-02 -.982E-03 0.106E+02 -.236E+03 0.113E+03 -.193E+02 0.271E+03 -.135E+03 0.882E+01 -.359E+02 0.223E+02 -.960E-03 0.129E-02 0.982E-03 0.353E+02 0.143E+02 -.235E+03 -.494E+02 -.162E+02 0.276E+03 0.142E+02 0.192E+01 -.411E+02 0.280E-03 0.827E-03 -.297E-02 -.353E+02 0.143E+02 0.235E+03 0.494E+02 -.162E+02 -.276E+03 -.142E+02 0.192E+01 0.411E+02 -.281E-03 0.827E-03 0.297E-02 -.353E+02 -.143E+02 0.235E+03 0.494E+02 0.162E+02 -.276E+03 -.142E+02 -.192E+01 0.411E+02 -.280E-03 -.827E-03 0.297E-02 0.353E+02 -.143E+02 -.235E+03 -.494E+02 0.162E+02 0.276E+03 0.142E+02 -.192E+01 -.411E+02 0.281E-03 -.827E-03 -.297E-02 -.123E+02 -.204E+03 0.986E+02 0.391E+01 0.238E+03 -.115E+03 0.839E+01 -.340E+02 0.163E+02 -.119E-02 0.245E-02 0.210E-03 0.123E+02 -.204E+03 -.986E+02 -.391E+01 0.238E+03 0.115E+03 -.839E+01 -.340E+02 -.163E+02 0.119E-02 0.245E-02 -.210E-03 0.123E+02 0.204E+03 -.986E+02 -.391E+01 -.238E+03 0.115E+03 -.839E+01 0.340E+02 -.163E+02 0.119E-02 -.245E-02 -.210E-03 -.123E+02 0.204E+03 0.986E+02 0.391E+01 -.238E+03 -.115E+03 0.839E+01 0.340E+02 0.163E+02 -.119E-02 -.245E-02 0.210E-03 0.723E+01 0.196E+03 0.103E+03 -.176E+02 -.228E+03 -.119E+03 0.104E+02 0.322E+02 0.162E+02 0.989E-03 0.817E-03 0.137E-02 -.723E+01 0.196E+03 -.103E+03 0.176E+02 -.228E+03 0.119E+03 -.104E+02 0.322E+02 -.162E+02 -.989E-03 0.817E-03 -.137E-02 -.723E+01 -.196E+03 -.103E+03 0.176E+02 0.228E+03 0.119E+03 -.104E+02 -.322E+02 -.162E+02 -.989E-03 -.817E-03 -.137E-02 0.723E+01 -.196E+03 0.103E+03 -.176E+02 0.228E+03 -.119E+03 0.104E+02 -.322E+02 0.162E+02 0.989E-03 -.817E-03 0.137E-02 0.253E+02 -.129E+02 -.224E+03 -.378E+02 0.146E+02 0.263E+03 0.126E+02 -.164E+01 -.388E+02 0.953E-03 0.427E-03 0.249E-02 -.253E+02 -.129E+02 0.224E+03 0.378E+02 0.146E+02 -.263E+03 -.126E+02 -.164E+01 0.388E+02 -.953E-03 0.427E-03 -.249E-02 -.253E+02 0.129E+02 0.224E+03 0.378E+02 -.146E+02 -.263E+03 -.126E+02 0.164E+01 0.388E+02 -.953E-03 -.427E-03 -.249E-02 0.253E+02 0.129E+02 -.224E+03 -.378E+02 -.146E+02 0.263E+03 0.126E+02 0.164E+01 -.388E+02 0.953E-03 -.427E-03 0.249E-02 -.247E+03 -.466E+02 -.122E+02 0.288E+03 0.529E+02 0.161E+02 -.404E+02 -.630E+01 -.387E+01 -.382E-03 0.492E-03 0.885E-05 0.247E+03 -.466E+02 0.122E+02 -.288E+03 0.529E+02 -.161E+02 0.404E+02 -.630E+01 0.387E+01 0.382E-03 0.492E-03 -.884E-05 0.247E+03 0.466E+02 0.122E+02 -.288E+03 -.529E+02 -.161E+02 0.404E+02 0.630E+01 0.387E+01 0.382E-03 -.492E-03 -.885E-05 -.247E+03 0.466E+02 -.122E+02 0.288E+03 -.529E+02 0.161E+02 -.404E+02 0.630E+01 -.387E+01 -.382E-03 -.492E-03 0.884E-05 -.279E+03 0.168E+02 -.239E+01 0.326E+03 -.185E+02 0.339E+01 -.469E+02 0.163E+01 -.103E+01 0.220E-02 0.289E-03 0.117E-02 0.279E+03 0.168E+02 0.239E+01 -.326E+03 -.185E+02 -.339E+01 0.469E+02 0.163E+01 0.103E+01 -.220E-02 0.289E-03 -.117E-02 0.279E+03 -.168E+02 0.239E+01 -.326E+03 0.185E+02 -.339E+01 0.469E+02 -.163E+01 0.103E+01 -.220E-02 -.289E-03 -.117E-02 -.279E+03 -.168E+02 -.239E+01 0.326E+03 0.185E+02 0.339E+01 -.469E+02 -.163E+01 -.103E+01 0.220E-02 -.289E-03 0.117E-02 -.128E+02 0.525E-05 -.124E+03 -.103E+01 0.206E-05 0.911E+02 0.139E+02 0.000E+00 0.325E+02 -.197E-02 0.896E-07 0.363E-02 0.128E+02 -.525E-05 0.124E+03 0.103E+01 -.206E-05 -.911E+02 -.139E+02 0.000E+00 -.325E+02 0.197E-02 -.896E-07 -.363E-02 0.657E+00 0.334E-05 -.110E+03 -.484E+01 -.394E-06 0.774E+02 0.418E+01 0.000E+00 0.329E+02 0.373E-03 0.153E-07 -.224E-02 -.657E+00 -.334E-05 0.110E+03 0.484E+01 0.394E-06 -.774E+02 -.418E+01 0.000E+00 -.329E+02 -.373E-03 -.153E-07 0.224E-02 0.270E+02 0.531E+02 -.644E+00 -.318E+02 -.212E+02 -.970E+01 0.485E+01 -.319E+02 0.104E+02 0.134E-03 -.532E-04 -.354E-03 -.270E+02 0.531E+02 0.644E+00 0.318E+02 -.212E+02 0.970E+01 -.485E+01 -.319E+02 -.104E+02 -.134E-03 -.531E-04 0.354E-03 -.270E+02 -.531E+02 0.644E+00 0.318E+02 0.212E+02 0.970E+01 -.485E+01 0.319E+02 -.104E+02 -.134E-03 0.532E-04 0.354E-03 0.270E+02 -.531E+02 -.644E+00 -.318E+02 0.212E+02 -.970E+01 0.485E+01 0.319E+02 0.104E+02 0.134E-03 0.531E-04 -.354E-03 0.188E+02 -.106E+03 0.157E+03 -.534E+02 0.995E+02 -.176E+03 0.346E+02 0.686E+01 0.189E+02 0.215E-03 0.592E-03 0.993E-03 -.188E+02 -.106E+03 -.157E+03 0.534E+02 0.995E+02 0.176E+03 -.346E+02 0.686E+01 -.189E+02 -.215E-03 0.592E-03 -.993E-03 -.188E+02 0.106E+03 -.157E+03 0.534E+02 -.995E+02 0.176E+03 -.346E+02 -.686E+01 -.189E+02 -.215E-03 -.592E-03 -.993E-03 0.188E+02 0.106E+03 0.157E+03 -.534E+02 -.995E+02 -.176E+03 0.346E+02 -.686E+01 0.189E+02 0.215E-03 -.592E-03 0.993E-03 0.233E+02 0.104E+03 0.118E+03 -.605E+02 -.925E+02 -.121E+03 0.371E+02 -.117E+02 0.301E+01 0.709E-03 0.391E-03 -.516E-02 -.233E+02 0.104E+03 -.118E+03 0.605E+02 -.925E+02 0.121E+03 -.371E+02 -.117E+02 -.301E+01 -.709E-03 0.391E-03 0.516E-02 -.233E+02 -.104E+03 -.118E+03 0.605E+02 0.925E+02 0.121E+03 -.371E+02 0.117E+02 -.301E+01 -.709E-03 -.391E-03 0.516E-02 0.233E+02 -.104E+03 0.118E+03 -.605E+02 0.925E+02 -.121E+03 0.371E+02 0.117E+02 0.301E+01 0.709E-03 -.391E-03 -.516E-02 -.162E+02 0.355E+02 -.286E+02 0.377E+02 -.135E+02 0.417E+02 -.214E+02 -.220E+02 -.131E+02 0.243E-03 -.699E-03 0.874E-03 0.162E+02 0.355E+02 0.286E+02 -.377E+02 -.135E+02 -.417E+02 0.214E+02 -.220E+02 0.131E+02 -.243E-03 -.699E-03 -.874E-03 0.162E+02 -.355E+02 0.286E+02 -.377E+02 0.135E+02 -.417E+02 0.214E+02 0.220E+02 0.131E+02 -.243E-03 0.699E-03 -.874E-03 -.162E+02 -.355E+02 -.286E+02 0.377E+02 0.135E+02 0.417E+02 -.214E+02 0.220E+02 -.131E+02 0.243E-03 0.699E-03 0.874E-03 0.334E+02 -.404E-05 -.527E+02 -.617E+02 -.127E-05 0.298E+02 0.283E+02 0.000E+00 0.229E+02 0.453E-03 0.331E-07 -.243E-02 -.334E+02 0.404E-05 0.527E+02 0.617E+02 0.127E-05 -.298E+02 -.283E+02 0.000E+00 -.229E+02 -.453E-03 -.331E-07 0.243E-02 -.736E+02 0.182E-05 -.377E+02 0.815E+02 0.412E-07 0.392E+02 -.790E+01 0.212E-21 -.148E+01 0.223E-03 -.153E-07 0.447E-03 0.736E+02 -.182E-05 0.377E+02 -.815E+02 -.412E-07 -.392E+02 0.790E+01 -.212E-21 0.148E+01 -.223E-03 0.153E-07 -.447E-03 0.315E+02 0.331E-06 -.941E+02 -.355E+02 0.457E-06 0.102E+03 0.406E+01 0.424E-21 -.745E+01 0.133E-03 -.815E-10 0.219E-03 -.315E+02 -.331E-06 0.941E+02 0.355E+02 -.457E-06 -.102E+03 -.406E+01 -.424E-21 0.745E+01 -.133E-03 0.804E-10 -.219E-03 -.532E+02 -.792E-07 -.391E+02 0.600E+02 0.369E-07 0.419E+02 -.678E+01 0.000E+00 -.280E+01 0.176E-03 0.504E-08 -.164E-03 0.532E+02 0.792E-07 0.391E+02 -.600E+02 -.369E-07 -.419E+02 0.678E+01 0.000E+00 0.280E+01 -.176E-03 -.504E-08 0.164E-03 0.483E+02 -.247E-07 -.900E+02 -.535E+02 0.150E-06 0.967E+02 0.520E+01 0.000E+00 -.666E+01 0.576E-04 0.350E-08 -.309E-03 -.483E+02 0.247E-07 0.900E+02 0.535E+02 -.150E-06 -.967E+02 -.520E+01 0.000E+00 0.666E+01 -.576E-04 -.350E-08 0.309E-03 -.360E+02 0.271E+02 -.492E+02 0.404E+02 -.291E+02 0.544E+02 -.439E+01 0.190E+01 -.521E+01 0.362E-04 -.217E-04 -.614E-04 0.360E+02 0.271E+02 0.492E+02 -.404E+02 -.291E+02 -.544E+02 0.439E+01 0.190E+01 0.521E+01 -.362E-04 -.217E-04 0.614E-04 0.360E+02 -.271E+02 0.492E+02 -.404E+02 0.291E+02 -.544E+02 0.439E+01 -.190E+01 0.521E+01 -.362E-04 0.217E-04 0.614E-04 -.360E+02 -.271E+02 -.492E+02 0.404E+02 0.291E+02 0.544E+02 -.439E+01 -.190E+01 -.521E+01 0.362E-04 0.217E-04 -.614E-04 0.418E+02 0.656E+02 0.190E+02 -.460E+02 -.717E+02 -.208E+02 0.419E+01 0.615E+01 0.181E+01 -.209E-03 -.204E-03 -.202E-03 -.418E+02 0.656E+02 -.190E+02 0.460E+02 -.717E+02 0.208E+02 -.419E+01 0.615E+01 -.181E+01 0.209E-03 -.204E-03 0.202E-03 -.418E+02 -.656E+02 -.190E+02 0.460E+02 0.717E+02 0.208E+02 -.419E+01 -.615E+01 -.181E+01 0.209E-03 0.204E-03 0.202E-03 0.418E+02 -.656E+02 0.190E+02 -.460E+02 0.717E+02 -.208E+02 0.419E+01 -.615E+01 0.181E+01 -.209E-03 0.204E-03 -.202E-03 -.629E+02 -.190E+02 0.460E+02 0.699E+02 0.187E+02 -.495E+02 -.699E+01 0.278E+00 0.347E+01 0.981E-04 0.663E-04 0.118E-03 0.629E+02 -.190E+02 -.460E+02 -.699E+02 0.187E+02 0.495E+02 0.699E+01 0.278E+00 -.347E+01 -.981E-04 0.663E-04 -.118E-03 0.629E+02 0.190E+02 -.460E+02 -.699E+02 -.187E+02 0.495E+02 0.699E+01 -.278E+00 -.347E+01 -.981E-04 -.663E-04 -.118E-03 -.629E+02 0.190E+02 0.460E+02 0.699E+02 -.187E+02 -.495E+02 -.699E+01 -.278E+00 0.347E+01 0.981E-04 -.663E-04 0.118E-03 -.177E+02 -.454E+02 -.243E+02 0.189E+02 0.490E+02 0.312E+02 -.114E+01 -.353E+01 -.692E+01 0.335E-04 0.180E-03 0.539E-03 0.177E+02 -.454E+02 0.243E+02 -.189E+02 0.490E+02 -.312E+02 0.114E+01 -.353E+01 0.692E+01 -.335E-04 0.180E-03 -.539E-03 0.177E+02 0.454E+02 0.243E+02 -.189E+02 -.490E+02 -.312E+02 0.114E+01 0.353E+01 0.692E+01 -.335E-04 -.180E-03 -.539E-03 -.177E+02 0.454E+02 -.243E+02 0.189E+02 -.490E+02 0.312E+02 -.114E+01 0.353E+01 -.692E+01 0.335E-04 -.180E-03 0.539E-03 -.524E+02 0.261E+02 0.660E+02 0.580E+02 -.264E+02 -.723E+02 -.557E+01 0.261E+00 0.627E+01 0.451E-04 -.824E-04 -.332E-03 0.524E+02 0.261E+02 -.660E+02 -.580E+02 -.264E+02 0.723E+02 0.557E+01 0.261E+00 -.627E+01 -.451E-04 -.824E-04 0.332E-03 0.524E+02 -.261E+02 -.660E+02 -.580E+02 0.264E+02 0.723E+02 0.557E+01 -.261E+00 -.627E+01 -.451E-04 0.824E-04 0.332E-03 -.524E+02 -.261E+02 0.660E+02 0.580E+02 0.264E+02 -.723E+02 -.557E+01 -.261E+00 0.627E+01 0.451E-04 0.824E-04 -.332E-03 -.322E+02 0.501E+02 -.231E+02 0.350E+02 -.541E+02 0.294E+02 -.282E+01 0.400E+01 -.630E+01 0.153E-03 -.189E-03 -.372E-03 0.322E+02 0.501E+02 0.231E+02 -.350E+02 -.541E+02 -.294E+02 0.282E+01 0.400E+01 0.630E+01 -.153E-03 -.189E-03 0.372E-03 0.322E+02 -.501E+02 0.231E+02 -.350E+02 0.541E+02 -.294E+02 0.282E+01 -.400E+01 0.630E+01 -.153E-03 0.189E-03 0.372E-03 -.322E+02 -.501E+02 -.231E+02 0.350E+02 0.541E+02 0.294E+02 -.282E+01 -.400E+01 -.630E+01 0.153E-03 0.189E-03 -.372E-03 -.276E+01 0.802E+02 -.280E+01 0.349E+01 -.879E+02 0.218E+01 -.754E+00 0.767E+01 0.611E+00 0.400E-04 -.215E-04 0.122E-03 0.276E+01 0.802E+02 0.280E+01 -.349E+01 -.879E+02 -.218E+01 0.754E+00 0.767E+01 -.611E+00 -.400E-04 -.215E-04 -.122E-03 0.276E+01 -.802E+02 0.280E+01 -.349E+01 0.879E+02 -.218E+01 0.754E+00 -.767E+01 -.611E+00 -.400E-04 0.215E-04 -.122E-03 -.276E+01 -.802E+02 -.280E+01 0.349E+01 0.879E+02 0.218E+01 -.754E+00 -.767E+01 0.611E+00 0.400E-04 0.215E-04 0.122E-03 0.467E+02 -.103E+02 0.215E+02 -.535E+02 0.120E+02 -.254E+02 0.677E+01 -.178E+01 0.384E+01 -.906E-06 -.977E-04 0.125E-03 -.467E+02 -.103E+02 -.215E+02 0.535E+02 0.120E+02 0.254E+02 -.677E+01 -.178E+01 -.384E+01 0.892E-06 -.977E-04 -.125E-03 -.467E+02 0.103E+02 -.215E+02 0.535E+02 -.120E+02 0.254E+02 -.677E+01 0.178E+01 -.384E+01 0.906E-06 0.977E-04 -.125E-03 0.467E+02 0.103E+02 0.215E+02 -.535E+02 -.120E+02 -.254E+02 0.677E+01 0.178E+01 0.384E+01 -.892E-06 0.977E-04 0.125E-03 -.596E+02 -.845E-06 0.159E+02 0.667E+02 -.130E-05 -.184E+02 -.708E+01 0.000E+00 0.248E+01 -.453E-03 0.108E-07 -.385E-04 0.596E+02 0.845E-06 -.159E+02 -.667E+02 0.130E-05 0.184E+02 0.708E+01 0.000E+00 -.248E+01 0.453E-03 -.108E-07 0.385E-04 0.133E+02 0.477E-07 -.804E+02 -.137E+02 -.119E-06 0.886E+02 0.418E+00 0.424E-21 -.815E+01 0.491E-04 0.834E-08 -.306E-03 -.133E+02 -.477E-07 0.804E+02 0.137E+02 0.119E-06 -.886E+02 -.418E+00 -.424E-21 0.815E+01 -.491E-04 -.834E-08 0.306E-03 ----------------------------------------------------------------------------------------------- 0.106E-10 -.420E-10 0.111E-09 -.835E-13 -.316E-12 0.995E-13 -.142E-13 -.180E-13 0.195E-13 0.281E-11 0.287E-10 -.249E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43504 -0.00000 3.86762 0.005914 -0.000000 -0.003083 5.55195 -0.00000 5.50119 -0.005914 -0.000000 0.003083 2.94057 -0.00000 8.90901 -0.004413 -0.000000 0.003920 16.04642 -0.00000 0.45981 0.004413 -0.000000 -0.003920 23.02102 4.93872 7.80656 0.004480 0.001337 -0.005115 15.87820 4.93872 1.34322 -0.004480 0.001337 0.005115 5.92208 3.09605 1.45274 -0.004480 -0.001337 0.005115 13.06491 3.09605 7.91607 0.004480 -0.001337 -0.005115 9.49350 -0.00000 4.68441 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.51544 4.01738 4.73917 0.000000 -0.000000 -0.000000 14.47155 4.01738 4.62965 0.000000 -0.000000 -0.000000 19.71528 4.01922 2.14454 0.014852 -0.000089 -0.006606 19.18394 4.01922 7.00524 -0.014852 -0.000089 0.006606 9.22783 4.01555 7.11475 -0.014852 0.000089 0.006606 9.75916 4.01555 2.25406 0.014852 0.000089 -0.006606 21.34518 5.27984 4.72505 -0.002849 -0.012366 -0.017102 17.55404 5.27984 4.42473 0.002849 -0.012366 0.017102 7.59793 2.75493 4.53424 0.002849 0.012366 0.017102 11.38906 2.75493 4.83457 -0.002849 0.012366 -0.017102 17.05551 2.75493 9.27351 0.003820 -0.009941 -0.010886 21.84370 2.75493 -0.12374 -0.003820 -0.009941 0.010886 11.88759 5.27984 -0.01422 -0.003820 0.009941 0.010886 7.09940 5.27984 9.38303 0.003820 0.009941 -0.010886 3.89987 -0.00000 2.57493 0.000800 -0.000000 -0.000158 15.08712 -0.00000 6.79389 -0.000800 -0.000000 0.000158 2.27579 -0.00000 5.82421 -0.003617 -0.000000 0.000140 16.71120 -0.00000 3.54460 0.003617 -0.000000 -0.000140 23.43529 6.24215 1.01698 -0.002971 0.002816 -0.010321 15.46393 6.24215 8.13280 0.002971 0.002816 0.010321 5.50782 1.79262 8.24232 0.002971 -0.002816 0.010321 13.47918 1.79262 1.12649 -0.002971 -0.002816 -0.010321 20.45401 3.86535 8.59206 -0.004756 0.014386 -0.006557 18.44521 3.86535 0.55771 0.004756 0.014386 0.006557 8.48909 4.16942 0.66723 0.004756 -0.014386 0.006557 10.49790 4.16942 8.70158 -0.004756 -0.014386 -0.006557 20.93435 4.17273 3.83214 0.002248 0.009668 0.018552 17.96487 4.17273 5.31764 -0.002248 0.009668 -0.018552 8.00876 3.86204 5.42716 -0.002248 -0.009668 -0.018552 10.97823 3.86204 3.94166 0.002248 -0.009668 0.018552 20.76717 5.09353 6.07084 0.004630 0.001307 -0.011776 18.13205 5.09353 3.07894 -0.004630 0.001307 0.011776 8.17593 2.94124 3.18845 -0.004630 -0.001307 0.011776 10.81106 2.94124 6.18036 0.004630 -0.001307 -0.011776 20.90082 6.59444 4.13834 -0.003166 0.007741 0.001848 17.99840 6.59444 5.01144 0.003166 0.007741 -0.001848 8.04228 1.44033 5.12096 0.003166 -0.007741 -0.001848 10.94471 1.44033 4.24786 -0.003166 -0.007741 0.001848 20.40270 1.45347 8.88988 -0.003797 -0.012480 0.007913 18.49651 1.45347 0.25990 0.003797 -0.012480 -0.007913 8.54040 6.58130 0.36942 0.003797 0.012480 -0.007913 10.44659 6.58130 8.99940 -0.003797 0.012480 0.007913 21.30703 2.95687 1.25447 0.009600 0.002738 -0.010995 17.59219 2.95687 7.89531 -0.009600 0.002738 0.010995 7.63607 5.07790 8.00483 -0.009600 -0.002738 0.010995 11.35092 5.07790 1.36399 0.009600 -0.002738 -0.010995 22.83263 5.34921 4.82468 -0.011583 0.000676 0.002334 16.06659 5.34921 4.32510 0.011583 0.000676 -0.002334 6.11047 2.68556 4.43462 0.011583 -0.000676 -0.002334 12.87652 2.68556 4.93420 -0.011583 -0.000676 0.002334 3.40187 2.70035 0.11399 0.000296 0.001790 0.009261 15.58512 2.70035 9.25482 -0.000296 0.001790 -0.009261 25.54124 5.33442 9.14530 -0.000296 -0.001790 -0.009261 13.35798 5.33442 0.00447 0.000296 -0.001790 0.009261 0.72647 -0.00000 1.94199 -0.000771 -0.000000 0.012225 18.26052 -0.00000 7.42682 0.000771 -0.000000 -0.012225 10.01713 -0.00000 6.64966 -0.001786 -0.000000 -0.014897 8.96986 -0.00000 2.71915 0.001786 -0.000000 0.014897 3.66399 2.74897 6.13649 -0.016357 0.015600 -0.021008 15.32300 2.74897 3.23232 0.016357 0.015600 0.021008 25.27911 5.28580 3.12280 0.016357 -0.015600 0.021008 13.62011 5.28580 6.02697 -0.016357 -0.015600 -0.021008 20.44270 5.84552 1.49631 0.003459 -0.005948 -0.008676 18.45652 5.84552 7.65347 -0.003459 -0.005948 0.008676 8.50041 2.18925 7.76299 -0.003459 0.005948 0.008676 10.48659 2.18925 1.60583 0.003459 0.005948 -0.008676 19.85870 2.20425 6.23243 0.008511 0.017162 -0.018938 19.04051 2.20425 2.91735 -0.008511 0.017162 0.018938 9.08440 5.83052 3.02687 -0.008511 -0.017162 0.018938 9.90259 5.83052 6.34195 0.008511 -0.017162 -0.018938 3.60970 2.99847 3.20408 -0.002995 -0.004822 -0.002232 15.37729 2.99847 6.16474 0.002995 -0.004822 0.002232 25.33340 5.03630 6.05522 0.002995 0.004822 0.002232 13.56582 5.03630 3.09456 -0.002995 0.004822 -0.002232 12.29951 -0.00000 7.91338 -0.001552 -0.000000 -0.000850 6.68748 -0.00000 1.45543 0.001552 -0.000000 0.000850 1.68955 -0.00000 2.13891 0.005005 -0.000000 -0.008441 17.29744 -0.00000 7.22991 -0.005005 -0.000000 0.008441 0.27300 -0.00000 2.80122 -0.000719 -0.000000 0.000361 18.71399 -0.00000 6.56760 0.000719 -0.000000 -0.000361 10.93520 -0.00000 7.04619 -0.006576 -0.000000 -0.016015 8.05179 -0.00000 2.32262 0.006576 -0.000000 0.016015 9.42340 -0.00000 7.41850 -0.003859 -0.000000 0.007096 9.56359 -0.00000 1.95031 0.003859 -0.000000 -0.007096 4.28346 2.45698 6.87239 0.012525 -0.015035 0.012232 14.70353 2.45698 2.49643 -0.012525 -0.015035 -0.012232 24.65965 5.57778 2.38691 -0.012525 0.015035 -0.012232 14.23957 5.57778 6.76287 0.012525 0.015035 0.012232 3.13438 1.94098 5.91175 -0.000195 -0.011784 0.001129 15.85261 1.94098 3.45706 0.000195 -0.011784 -0.001129 25.80873 6.09379 3.34754 0.000195 0.011784 -0.001129 13.09049 6.09379 5.80223 -0.000195 0.011784 0.001129 21.33957 5.81318 1.07862 -0.011692 0.000650 0.002992 17.55965 5.81318 8.07115 0.011692 0.000650 -0.002992 7.60354 2.22159 8.18067 0.011692 -0.000650 -0.002992 11.38345 2.22159 1.18814 -0.011692 -0.000650 0.002992 20.60920 6.28675 2.36492 0.004108 0.002703 -0.005433 18.29002 6.28675 6.78486 -0.004108 0.002703 0.005433 8.33390 1.74802 6.89438 -0.004108 -0.002703 0.005433 10.65309 1.74802 2.47444 0.004108 -0.002703 -0.005433 20.52350 2.16982 5.52002 -0.011875 0.000623 0.005371 18.37572 2.16982 3.62975 0.011875 0.000623 -0.005371 8.41960 5.86495 3.73927 0.011875 -0.000623 -0.005371 10.56739 5.86495 5.62954 -0.011875 -0.000623 0.005371 20.23101 1.70852 6.99995 0.001493 -0.004109 -0.010739 18.66821 1.70852 2.14982 -0.001493 -0.004109 0.010739 8.71210 6.32625 2.25934 -0.001493 0.004109 0.010739 10.27489 6.32625 7.10947 0.001493 0.004109 -0.010739 3.69753 2.01636 3.11987 -0.000314 0.000493 0.005374 15.28946 2.01636 6.24895 0.000314 0.000493 -0.005374 25.24557 6.01841 6.13943 0.000314 -0.000493 -0.005374 13.65364 6.01841 3.01035 -0.000314 -0.000493 0.005374 22.68291 3.20625 2.50852 -0.000454 0.006741 0.000633 16.21631 3.20625 6.64125 0.000454 0.006741 -0.000633 6.26019 4.82852 6.75077 0.000454 -0.006741 -0.000633 12.72680 4.82852 2.61804 -0.000454 -0.006741 0.000633 13.24546 -0.00000 7.61351 0.014059 -0.000000 -0.011957 5.74153 -0.00000 1.75531 -0.014059 -0.000000 0.011957 12.27705 -0.00000 8.89361 -0.001334 -0.000000 0.014983 6.70994 -0.00000 0.47520 0.001334 -0.000000 -0.014983 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8540424789 eV energy without entropy= -689.8540424788 energy(sigma->0) = -689.85404248 d Force = 0.2826708E-03[ 0.218E-03, 0.348E-03] d Energy = 0.3421134E-03-0.594E-04 d Force = 0.7998897E+00[ 0.799E+00, 0.801E+00] d Ewald = 0.5542375E+00 0.246E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000342 1 .order -0.000318 -0.000388 -0.000249 (g-gl).g = 0.168E-02 g.g = 0.147E-02 gl.gl = 0.140E-02 g(Force) = 0.139E-02 g(Stress)= 0.781E-04 ortho =-0.124E-04 gamma = 1.19409 trial = 0.26684 opt step = 0.74790 (harmonic = 0.74790) maximal distance =0.00421827 next E = -689.854244 (d E = -0.00054) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1207977E-03 (-0.4248873E-01) number of electron 560.0000000 magnetization augmentation part 35.0844611 magnetization free energy = -0.677554924731E+03 energy without entropy= -0.677554924731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.8229512E-03 (-0.9446374E-03) number of electron 560.0000000 magnetization augmentation part 35.0825677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8763 0.8763 free energy = -0.677555747682E+03 energy without entropy= -0.677555747682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5793556E-04 (-0.1644470E-04) number of electron 560.0000000 magnetization augmentation part 35.0820074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4716 1.0236 1.9196 free energy = -0.677555689746E+03 energy without entropy= -0.677555689746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2303328E-04 (-0.1596768E-04) number of electron 560.0000000 magnetization augmentation part 35.0821274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3798 2.1842 0.9777 0.9777 free energy = -0.677555666713E+03 energy without entropy= -0.677555666713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3114837E-07 (-0.2632874E-05) number of electron 560.0000000 magnetization augmentation part 35.0821274 magnetization free energy = -0.677555666682E+03 energy without entropy= -0.677555666682E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5375 2 -35.5375 3 -35.1558 4 -35.1558 5 -35.0888 6 -35.0888 7 -35.0888 8 -35.0888 9 -39.1836 10 -39.2104 11 -39.0879 12 -39.0879 13 -39.0797 14 -39.0797 15 -39.0797 16 -39.0797 17 -95.1662 18 -95.1662 19 -95.1662 20 -95.1662 21 -94.8719 22 -94.8719 23 -94.8719 24 -94.8719 25 -93.8943 26 -93.8943 27 -93.3490 28 -93.3490 29 -93.2618 30 -93.2618 31 -93.2618 32 -93.2618 33 -74.4365 34 -74.4365 35 -74.4365 36 -74.4365 37 -74.6579 38 -74.6579 39 -74.6579 40 -74.6579 41 -74.6505 42 -74.6505 43 -74.6505 44 -74.6505 45 -74.8469 46 -74.8469 47 -74.8469 48 -74.8469 49 -74.6072 50 -74.6072 51 -74.6072 52 -74.6072 53 -74.5285 54 -74.5285 55 -74.5285 56 -74.5285 57 -74.7364 58 -74.7364 59 -74.7364 60 -74.7364 61 -74.2020 62 -74.2020 63 -74.2020 64 -74.2020 65 -75.2465 66 -75.2465 67 -74.9219 68 -74.9219 69 -75.1332 70 -75.1332 71 -75.1332 72 -75.1332 73 -74.8729 74 -74.8729 75 -74.8729 76 -74.8729 77 -75.3686 78 -75.3686 79 -75.3686 80 -75.3686 81 -75.1592 82 -75.1592 83 -75.1592 84 -75.1592 85 -75.1206 86 -75.1206 87 -38.7679 88 -38.7679 89 -39.1531 90 -39.1531 91 -38.0612 92 -38.0612 93 -39.0008 94 -39.0008 95 -38.2896 96 -38.2896 97 -38.2896 98 -38.2896 99 -38.5994 100 -38.5994 101 -38.5994 102 -38.5994 103 -38.2552 104 -38.2552 105 -38.2552 106 -38.2552 107 -38.5202 108 -38.5202 109 -38.5202 110 -38.5202 111 -39.1256 112 -39.1256 113 -39.1256 114 -39.1256 115 -38.8218 116 -38.8218 117 -38.8218 118 -38.8218 119 -38.6416 120 -38.6416 121 -38.6416 122 -38.6416 123 -38.5019 124 -38.5019 125 -38.5019 126 -38.5019 127 -38.6250 128 -38.6250 129 -38.7983 130 -38.7983 E-fermi : -0.2877 XC(G=0): -8.5157 alpha+bet : -7.6879 Fermi energy: -0.2877232417 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2537 2.00000 2 -28.2537 2.00000 3 -27.8900 2.00000 4 -27.8899 2.00000 5 -27.8175 2.00000 6 -27.8175 2.00000 7 -27.8115 2.00000 8 -27.8115 2.00000 9 -23.5802 2.00000 10 -23.5716 2.00000 11 -23.5143 2.00000 12 -23.5115 2.00000 13 -23.2704 2.00000 14 -23.2648 2.00000 15 -23.2108 2.00000 16 -23.2064 2.00000 17 -20.1313 2.00000 18 -20.1062 2.00000 19 -20.0708 2.00000 20 -20.0470 2.00000 21 -19.9704 2.00000 22 -19.9513 2.00000 23 -19.9271 2.00000 24 -19.9229 2.00000 25 -19.8867 2.00000 26 -19.8667 2.00000 27 -19.8273 2.00000 28 -19.8255 2.00000 29 -19.7473 2.00000 30 -19.7439 2.00000 31 -19.7140 2.00000 32 -19.7010 2.00000 33 -19.6991 2.00000 34 -19.6890 2.00000 35 -19.6765 2.00000 36 -19.6600 2.00000 37 -19.4424 2.00000 38 -19.4142 2.00000 39 -19.3968 2.00000 40 -19.3928 2.00000 41 -19.3436 2.00000 42 -19.3418 2.00000 43 -19.3232 2.00000 44 -19.3198 2.00000 45 -19.3022 2.00000 46 -19.2996 2.00000 47 -19.2537 2.00000 48 -19.2443 2.00000 49 -19.2210 2.00000 50 -19.1818 2.00000 51 -19.1162 2.00000 52 -19.0937 2.00000 53 -19.0888 2.00000 54 -19.0791 2.00000 55 -19.0334 2.00000 56 -19.0329 2.00000 57 -19.0303 2.00000 58 -19.0167 2.00000 59 -18.9813 2.00000 60 -18.9606 2.00000 61 -18.9248 2.00000 62 -18.9004 2.00000 63 -13.5439 2.00000 64 -13.5426 2.00000 65 -13.0091 2.00000 66 -13.0041 2.00000 67 -12.9303 2.00000 68 -12.9282 2.00000 69 -12.8754 2.00000 70 -12.8726 2.00000 71 -11.7544 2.00000 72 -11.7525 2.00000 73 -11.7523 2.00000 74 -11.7522 2.00000 75 -11.7282 2.00000 76 -11.7280 2.00000 77 -11.4259 2.00000 78 -11.4198 2.00000 79 -11.4015 2.00000 80 -11.3972 2.00000 81 -11.3905 2.00000 82 -11.3903 2.00000 83 -11.3809 2.00000 84 -11.3772 2.00000 85 -11.3574 2.00000 86 -11.3564 2.00000 87 -11.3310 2.00000 88 -11.3267 2.00000 89 -11.3043 2.00000 90 -11.3015 2.00000 91 -11.3015 2.00000 92 -11.2989 2.00000 93 -11.2900 2.00000 94 -11.2874 2.00000 95 -9.6289 2.00000 96 -9.4611 2.00000 97 -9.4211 2.00000 98 -9.2581 2.00000 99 -9.2572 2.00000 100 -9.0248 2.00000 101 -9.0145 2.00000 102 -8.8656 2.00000 103 -8.1779 2.00000 104 -8.0486 2.00000 105 -7.9697 2.00000 106 -7.8980 2.00000 107 -7.8955 2.00000 108 -7.8648 2.00000 109 -7.8206 2.00000 110 -7.7954 2.00000 111 -7.7829 2.00000 112 -7.6908 2.00000 113 -7.6714 2.00000 114 -7.6489 2.00000 115 -7.6438 2.00000 116 -7.6192 2.00000 117 -7.5709 2.00000 118 -7.5385 2.00000 119 -7.5018 2.00000 120 -7.4939 2.00000 121 -7.4297 2.00000 122 -7.3469 2.00000 123 -7.3449 2.00000 124 -7.2384 2.00000 125 -7.1555 2.00000 126 -7.1548 2.00000 127 -7.1243 2.00000 128 -7.0400 2.00000 129 -6.9448 2.00000 130 -6.9002 2.00000 131 -6.8106 2.00000 132 -6.8036 2.00000 133 -6.7699 2.00000 134 -6.7468 2.00000 135 -6.7024 2.00000 136 -6.6679 2.00000 137 -6.5479 2.00000 138 -6.5443 2.00000 139 -6.5415 2.00000 140 -6.4209 2.00000 141 -6.3994 2.00000 142 -6.3928 2.00000 143 -6.2724 2.00000 144 -6.2649 2.00000 145 -6.1084 2.00000 146 -6.1045 2.00000 147 -5.9195 2.00000 148 -5.8795 2.00000 149 -5.5335 2.00000 150 -5.4981 2.00000 151 -5.3624 2.00000 152 -5.3440 2.00000 153 -5.1347 2.00000 154 -5.0787 2.00000 155 -5.0679 2.00000 156 -5.0134 2.00000 157 -5.0086 2.00000 158 -4.8457 2.00000 159 -4.7486 2.00000 160 -4.7322 2.00000 161 -4.7287 2.00000 162 -4.6228 2.00000 163 -4.6115 2.00000 164 -4.5706 2.00000 165 -4.5091 2.00000 166 -4.4822 2.00000 167 -4.3264 2.00000 168 -4.3110 2.00000 169 -3.9772 2.00000 170 -3.8853 2.00000 171 -3.8541 2.00000 172 -3.8215 2.00000 173 -3.7862 2.00000 174 -3.7609 2.00000 175 -3.6831 2.00000 176 -3.6546 2.00000 177 -3.6371 2.00000 178 -3.6047 2.00000 179 -3.5677 2.00000 180 -3.5188 2.00000 181 -3.4275 2.00000 182 -3.4145 2.00000 183 -3.4112 2.00000 184 -3.4017 2.00000 185 -3.3656 2.00000 186 -3.3450 2.00000 187 -3.3243 2.00000 188 -3.2917 2.00000 189 -3.2850 2.00000 190 -3.2620 2.00000 191 -3.2076 2.00000 192 -3.1598 2.00000 193 -3.1433 2.00000 194 -3.1211 2.00000 195 -3.0816 2.00000 196 -3.0108 2.00000 197 -2.9969 2.00000 198 -2.9894 2.00000 199 -2.9663 2.00000 200 -2.9155 2.00000 201 -2.8976 2.00000 202 -2.8310 2.00000 203 -2.7643 2.00000 204 -2.7591 2.00000 205 -2.7470 2.00000 206 -2.7131 2.00000 207 -2.6984 2.00000 208 -2.6853 2.00000 209 -2.5675 2.00000 210 -2.5526 2.00000 211 -2.4674 2.00000 212 -2.4403 2.00000 213 -2.4310 2.00000 214 -2.4234 2.00000 215 -2.3709 2.00000 216 -2.3551 2.00000 217 -2.3511 2.00000 218 -2.2846 2.00000 219 -2.2683 2.00000 220 -2.1975 2.00000 221 -2.1190 2.00000 222 -2.1015 2.00000 223 -2.1001 2.00000 224 -1.9701 2.00000 225 -1.9690 2.00000 226 -1.9550 2.00000 227 -1.9337 2.00000 228 -1.9259 2.00000 229 -1.7157 2.00000 230 -1.7112 2.00000 231 -1.7094 2.00000 232 -1.6883 2.00000 233 -1.6561 2.00000 234 -1.6511 2.00000 235 -1.6010 2.00000 236 -1.5604 2.00000 237 -1.4588 2.00000 238 -1.4572 2.00000 239 -1.4532 2.00000 240 -1.3819 2.00000 241 -1.3498 2.00000 242 -1.3429 2.00000 243 -1.3347 2.00000 244 -1.3305 2.00000 245 -1.2965 2.00000 246 -1.2521 2.00000 247 -1.2498 2.00000 248 -1.2279 2.00000 249 -1.2228 2.00000 250 -1.2058 2.00000 251 -1.1677 2.00000 252 -1.1377 2.00000 253 -1.1264 2.00000 254 -1.1094 2.00000 255 -1.1009 2.00000 256 -1.0896 2.00000 257 -1.0712 2.00000 258 -1.0614 2.00000 259 -1.0390 2.00000 260 -1.0342 2.00000 261 -1.0175 2.00000 262 -1.0142 2.00000 263 -1.0131 2.00000 264 -1.0068 2.00000 265 -0.9925 2.00000 266 -0.9772 2.00000 267 -0.9303 2.00000 268 -0.9245 2.00000 269 -0.9002 2.00000 270 -0.8761 2.00000 271 -0.8369 2.00000 272 -0.8369 2.00000 273 -0.8302 2.00000 274 -0.8002 2.00000 275 -0.7267 2.00000 276 -0.7239 2.00000 277 -0.7220 2.00000 278 -0.7212 2.00000 279 -0.5279 2.00000 280 -0.5173 2.00000 281 4.4186 0.00000 282 5.5511 0.00000 283 5.7295 0.00000 284 6.0307 0.00000 285 6.1495 0.00000 286 6.3158 0.00000 287 6.3788 0.00000 288 6.4411 0.00000 289 6.5862 0.00000 290 6.6763 0.00000 291 6.7942 0.00000 292 6.8746 0.00000 293 6.9494 0.00000 294 6.9670 0.00000 295 7.1098 0.00000 296 7.1379 0.00000 297 7.1618 0.00000 298 7.2125 0.00000 299 7.3673 0.00000 300 7.4368 0.00000 301 7.4433 0.00000 302 7.4553 0.00000 303 7.5349 0.00000 304 7.5355 0.00000 305 7.5547 0.00000 306 7.5893 0.00000 307 7.5908 0.00000 308 7.6846 0.00000 309 7.7269 0.00000 310 7.7467 0.00000 311 7.7847 0.00000 312 7.7890 0.00000 313 7.8065 0.00000 314 7.8935 0.00000 315 7.8992 0.00000 316 7.9038 0.00000 317 7.9541 0.00000 318 7.9590 0.00000 319 7.9880 0.00000 320 8.0237 0.00000 321 8.0334 0.00000 322 8.0754 0.00000 323 8.1065 0.00000 324 8.1779 0.00000 325 8.2193 0.00000 326 8.2224 0.00000 327 8.2279 0.00000 328 8.2477 0.00000 329 8.3271 0.00000 330 8.3619 0.00000 331 8.4084 0.00000 332 8.4536 0.00000 333 8.4576 0.00000 334 8.4700 0.00000 335 8.4835 0.00000 336 8.5396 0.00000 337 8.5519 0.00000 338 8.5673 0.00000 339 8.6671 0.00000 340 8.6900 0.00000 341 8.6909 0.00000 342 8.7192 0.00000 343 8.7290 0.00000 344 8.7517 0.00000 345 8.7755 0.00000 346 8.8181 0.00000 347 8.8555 0.00000 348 8.8948 0.00000 349 8.9144 0.00000 350 8.9951 0.00000 351 8.9970 0.00000 352 9.0025 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2537 2.00000 2 -28.2537 2.00000 3 -27.8900 2.00000 4 -27.8900 2.00000 5 -27.8175 2.00000 6 -27.8175 2.00000 7 -27.8115 2.00000 8 -27.8115 2.00000 9 -23.5794 2.00000 10 -23.5723 2.00000 11 -23.5151 2.00000 12 -23.5107 2.00000 13 -23.2708 2.00000 14 -23.2644 2.00000 15 -23.2104 2.00000 16 -23.2068 2.00000 17 -20.1311 2.00000 18 -20.1057 2.00000 19 -20.0710 2.00000 20 -20.0479 2.00000 21 -19.9689 2.00000 22 -19.9503 2.00000 23 -19.9263 2.00000 24 -19.9248 2.00000 25 -19.8871 2.00000 26 -19.8667 2.00000 27 -19.8271 2.00000 28 -19.8263 2.00000 29 -19.7457 2.00000 30 -19.7453 2.00000 31 -19.7173 2.00000 32 -19.7013 2.00000 33 -19.6948 2.00000 34 -19.6860 2.00000 35 -19.6806 2.00000 36 -19.6593 2.00000 37 -19.4404 2.00000 38 -19.4144 2.00000 39 -19.3987 2.00000 40 -19.3936 2.00000 41 -19.3475 2.00000 42 -19.3383 2.00000 43 -19.3224 2.00000 44 -19.3208 2.00000 45 -19.3025 2.00000 46 -19.2972 2.00000 47 -19.2604 2.00000 48 -19.2405 2.00000 49 -19.2142 2.00000 50 -19.1868 2.00000 51 -19.1153 2.00000 52 -19.0939 2.00000 53 -19.0886 2.00000 54 -19.0799 2.00000 55 -19.0340 2.00000 56 -19.0324 2.00000 57 -19.0305 2.00000 58 -19.0160 2.00000 59 -18.9814 2.00000 60 -18.9604 2.00000 61 -18.9248 2.00000 62 -18.9006 2.00000 63 -13.5432 2.00000 64 -13.5432 2.00000 65 -13.0069 2.00000 66 -13.0064 2.00000 67 -12.9294 2.00000 68 -12.9291 2.00000 69 -12.8740 2.00000 70 -12.8736 2.00000 71 -11.7538 2.00000 72 -11.7532 2.00000 73 -11.7524 2.00000 74 -11.7521 2.00000 75 -11.7282 2.00000 76 -11.7281 2.00000 77 -11.4235 2.00000 78 -11.4234 2.00000 79 -11.3999 2.00000 80 -11.3998 2.00000 81 -11.3879 2.00000 82 -11.3875 2.00000 83 -11.3816 2.00000 84 -11.3808 2.00000 85 -11.3566 2.00000 86 -11.3566 2.00000 87 -11.3287 2.00000 88 -11.3287 2.00000 89 -11.3031 2.00000 90 -11.3026 2.00000 91 -11.3008 2.00000 92 -11.3006 2.00000 93 -11.2885 2.00000 94 -11.2885 2.00000 95 -9.6181 2.00000 96 -9.4883 2.00000 97 -9.4077 2.00000 98 -9.2896 2.00000 99 -9.1993 2.00000 100 -9.0741 2.00000 101 -8.9862 2.00000 102 -8.8698 2.00000 103 -8.1691 2.00000 104 -8.0504 2.00000 105 -8.0001 2.00000 106 -7.8974 2.00000 107 -7.8757 2.00000 108 -7.8617 2.00000 109 -7.8143 2.00000 110 -7.8124 2.00000 111 -7.7414 2.00000 112 -7.7395 2.00000 113 -7.6532 2.00000 114 -7.6485 2.00000 115 -7.6220 2.00000 116 -7.6136 2.00000 117 -7.5661 2.00000 118 -7.5624 2.00000 119 -7.5005 2.00000 120 -7.4923 2.00000 121 -7.4189 2.00000 122 -7.3616 2.00000 123 -7.3105 2.00000 124 -7.2520 2.00000 125 -7.1733 2.00000 126 -7.1504 2.00000 127 -7.1286 2.00000 128 -7.1202 2.00000 129 -6.8899 2.00000 130 -6.8731 2.00000 131 -6.8335 2.00000 132 -6.8039 2.00000 133 -6.7634 2.00000 134 -6.7131 2.00000 135 -6.7025 2.00000 136 -6.6652 2.00000 137 -6.5919 2.00000 138 -6.5502 2.00000 139 -6.5251 2.00000 140 -6.4177 2.00000 141 -6.4067 2.00000 142 -6.3908 2.00000 143 -6.2686 2.00000 144 -6.2666 2.00000 145 -6.1148 2.00000 146 -6.0961 2.00000 147 -5.9117 2.00000 148 -5.8878 2.00000 149 -5.5223 2.00000 150 -5.5055 2.00000 151 -5.3820 2.00000 152 -5.3407 2.00000 153 -5.1109 2.00000 154 -5.0962 2.00000 155 -5.0701 2.00000 156 -5.0196 2.00000 157 -4.9354 2.00000 158 -4.9036 2.00000 159 -4.7536 2.00000 160 -4.7470 2.00000 161 -4.6644 2.00000 162 -4.6427 2.00000 163 -4.6034 2.00000 164 -4.5858 2.00000 165 -4.5093 2.00000 166 -4.5000 2.00000 167 -4.3339 2.00000 168 -4.3075 2.00000 169 -3.9873 2.00000 170 -3.8988 2.00000 171 -3.8343 2.00000 172 -3.8186 2.00000 173 -3.7823 2.00000 174 -3.7567 2.00000 175 -3.6992 2.00000 176 -3.6901 2.00000 177 -3.6036 2.00000 178 -3.5992 2.00000 179 -3.5735 2.00000 180 -3.5390 2.00000 181 -3.4204 2.00000 182 -3.4194 2.00000 183 -3.3972 2.00000 184 -3.3874 2.00000 185 -3.3471 2.00000 186 -3.3445 2.00000 187 -3.3247 2.00000 188 -3.3165 2.00000 189 -3.2766 2.00000 190 -3.2590 2.00000 191 -3.2163 2.00000 192 -3.1431 2.00000 193 -3.1353 2.00000 194 -3.1099 2.00000 195 -3.0819 2.00000 196 -3.0435 2.00000 197 -3.0401 2.00000 198 -2.9918 2.00000 199 -2.9462 2.00000 200 -2.8911 2.00000 201 -2.8671 2.00000 202 -2.8543 2.00000 203 -2.7537 2.00000 204 -2.7535 2.00000 205 -2.7319 2.00000 206 -2.7178 2.00000 207 -2.7051 2.00000 208 -2.6895 2.00000 209 -2.5771 2.00000 210 -2.5454 2.00000 211 -2.4578 2.00000 212 -2.4552 2.00000 213 -2.4091 2.00000 214 -2.4081 2.00000 215 -2.3661 2.00000 216 -2.3651 2.00000 217 -2.3587 2.00000 218 -2.3214 2.00000 219 -2.2742 2.00000 220 -2.1766 2.00000 221 -2.1179 2.00000 222 -2.1068 2.00000 223 -2.0901 2.00000 224 -1.9789 2.00000 225 -1.9737 2.00000 226 -1.9465 2.00000 227 -1.9452 2.00000 228 -1.9288 2.00000 229 -1.7114 2.00000 230 -1.7089 2.00000 231 -1.6974 2.00000 232 -1.6803 2.00000 233 -1.6727 2.00000 234 -1.6298 2.00000 235 -1.5847 2.00000 236 -1.5812 2.00000 237 -1.4747 2.00000 238 -1.4728 2.00000 239 -1.4371 2.00000 240 -1.3720 2.00000 241 -1.3715 2.00000 242 -1.3479 2.00000 243 -1.3198 2.00000 244 -1.3172 2.00000 245 -1.2884 2.00000 246 -1.2665 2.00000 247 -1.2535 2.00000 248 -1.2452 2.00000 249 -1.2174 2.00000 250 -1.1860 2.00000 251 -1.1755 2.00000 252 -1.1403 2.00000 253 -1.1345 2.00000 254 -1.1322 2.00000 255 -1.0996 2.00000 256 -1.0942 2.00000 257 -1.0863 2.00000 258 -1.0455 2.00000 259 -1.0374 2.00000 260 -1.0266 2.00000 261 -1.0159 2.00000 262 -1.0045 2.00000 263 -0.9976 2.00000 264 -0.9949 2.00000 265 -0.9705 2.00000 266 -0.9571 2.00000 267 -0.9479 2.00000 268 -0.9310 2.00000 269 -0.9124 2.00000 270 -0.8874 2.00000 271 -0.8678 2.00000 272 -0.8361 2.00000 273 -0.8339 2.00000 274 -0.7961 2.00000 275 -0.7419 2.00000 276 -0.7339 2.00000 277 -0.7216 2.00000 278 -0.6732 2.00000 279 -0.5369 2.00000 280 -0.5255 2.00000 281 4.7665 0.00000 282 4.9304 0.00000 283 5.8445 0.00000 284 5.9124 0.00000 285 6.1783 0.00000 286 6.3658 0.00000 287 6.3914 0.00000 288 6.5042 0.00000 289 6.6438 0.00000 290 6.7651 0.00000 291 6.8756 0.00000 292 6.9716 0.00000 293 7.0103 0.00000 294 7.0362 0.00000 295 7.0551 0.00000 296 7.1845 0.00000 297 7.1901 0.00000 298 7.2956 0.00000 299 7.3073 0.00000 300 7.3208 0.00000 301 7.3890 0.00000 302 7.4017 0.00000 303 7.5000 0.00000 304 7.5567 0.00000 305 7.5701 0.00000 306 7.6038 0.00000 307 7.6465 0.00000 308 7.6530 0.00000 309 7.6705 0.00000 310 7.7264 0.00000 311 7.7500 0.00000 312 7.7693 0.00000 313 7.7927 0.00000 314 7.8126 0.00000 315 7.8449 0.00000 316 7.8977 0.00000 317 7.9177 0.00000 318 7.9656 0.00000 319 7.9976 0.00000 320 8.0233 0.00000 321 8.0508 0.00000 322 8.1041 0.00000 323 8.1092 0.00000 324 8.1612 0.00000 325 8.2243 0.00000 326 8.2248 0.00000 327 8.2481 0.00000 328 8.2685 0.00000 329 8.3243 0.00000 330 8.3320 0.00000 331 8.3463 0.00000 332 8.3974 0.00000 333 8.4356 0.00000 334 8.4784 0.00000 335 8.5146 0.00000 336 8.5629 0.00000 337 8.5663 0.00000 338 8.6060 0.00000 339 8.6338 0.00000 340 8.6962 0.00000 341 8.7127 0.00000 342 8.7128 0.00000 343 8.7257 0.00000 344 8.7619 0.00000 345 8.7814 0.00000 346 8.8136 0.00000 347 8.8869 0.00000 348 8.9131 0.00000 349 8.9240 0.00000 350 8.9559 0.00000 351 8.9765 0.00000 352 9.0217 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2537 2.00000 2 -28.2537 2.00000 3 -27.8900 2.00000 4 -27.8899 2.00000 5 -27.8175 2.00000 6 -27.8175 2.00000 7 -27.8115 2.00000 8 -27.8115 2.00000 9 -23.5787 2.00000 10 -23.5730 2.00000 11 -23.5159 2.00000 12 -23.5099 2.00000 13 -23.2712 2.00000 14 -23.2640 2.00000 15 -23.2099 2.00000 16 -23.2073 2.00000 17 -20.1314 2.00000 18 -20.1059 2.00000 19 -20.0706 2.00000 20 -20.0473 2.00000 21 -19.9677 2.00000 22 -19.9510 2.00000 23 -19.9269 2.00000 24 -19.9252 2.00000 25 -19.8877 2.00000 26 -19.8659 2.00000 27 -19.8292 2.00000 28 -19.8251 2.00000 29 -19.7467 2.00000 30 -19.7439 2.00000 31 -19.7197 2.00000 32 -19.7009 2.00000 33 -19.6883 2.00000 34 -19.6874 2.00000 35 -19.6845 2.00000 36 -19.6585 2.00000 37 -19.4385 2.00000 38 -19.4146 2.00000 39 -19.4003 2.00000 40 -19.3940 2.00000 41 -19.3519 2.00000 42 -19.3353 2.00000 43 -19.3233 2.00000 44 -19.3186 2.00000 45 -19.3029 2.00000 46 -19.2956 2.00000 47 -19.2666 2.00000 48 -19.2333 2.00000 49 -19.2101 2.00000 50 -19.1925 2.00000 51 -19.1160 2.00000 52 -19.0937 2.00000 53 -19.0885 2.00000 54 -19.0797 2.00000 55 -19.0345 2.00000 56 -19.0324 2.00000 57 -19.0306 2.00000 58 -19.0152 2.00000 59 -18.9815 2.00000 60 -18.9602 2.00000 61 -18.9248 2.00000 62 -18.9007 2.00000 63 -13.5438 2.00000 64 -13.5426 2.00000 65 -13.0088 2.00000 66 -13.0046 2.00000 67 -12.9298 2.00000 68 -12.9284 2.00000 69 -12.8756 2.00000 70 -12.8721 2.00000 71 -11.7537 2.00000 72 -11.7532 2.00000 73 -11.7527 2.00000 74 -11.7520 2.00000 75 -11.7283 2.00000 76 -11.7279 2.00000 77 -11.4257 2.00000 78 -11.4201 2.00000 79 -11.4018 2.00000 80 -11.3969 2.00000 81 -11.3909 2.00000 82 -11.3900 2.00000 83 -11.3804 2.00000 84 -11.3782 2.00000 85 -11.3572 2.00000 86 -11.3571 2.00000 87 -11.3312 2.00000 88 -11.3264 2.00000 89 -11.3047 2.00000 90 -11.3022 2.00000 91 -11.3009 2.00000 92 -11.2985 2.00000 93 -11.2901 2.00000 94 -11.2874 2.00000 95 -9.6281 2.00000 96 -9.4563 2.00000 97 -9.4135 2.00000 98 -9.2713 2.00000 99 -9.2331 2.00000 100 -9.0584 2.00000 101 -9.0452 2.00000 102 -8.8218 2.00000 103 -8.1706 2.00000 104 -8.0560 2.00000 105 -7.9846 2.00000 106 -7.9105 2.00000 107 -7.8918 2.00000 108 -7.8598 2.00000 109 -7.8183 2.00000 110 -7.8006 2.00000 111 -7.7886 2.00000 112 -7.6562 2.00000 113 -7.6554 2.00000 114 -7.6531 2.00000 115 -7.6362 2.00000 116 -7.6186 2.00000 117 -7.5635 2.00000 118 -7.5496 2.00000 119 -7.5049 2.00000 120 -7.4738 2.00000 121 -7.4153 2.00000 122 -7.3882 2.00000 123 -7.3531 2.00000 124 -7.2569 2.00000 125 -7.1462 2.00000 126 -7.1441 2.00000 127 -7.1302 2.00000 128 -7.0587 2.00000 129 -6.9820 2.00000 130 -6.9085 2.00000 131 -6.7744 2.00000 132 -6.7727 2.00000 133 -6.7715 2.00000 134 -6.7169 2.00000 135 -6.6854 2.00000 136 -6.6794 2.00000 137 -6.6006 2.00000 138 -6.5554 2.00000 139 -6.5309 2.00000 140 -6.4114 2.00000 141 -6.4069 2.00000 142 -6.3838 2.00000 143 -6.2767 2.00000 144 -6.2612 2.00000 145 -6.1241 2.00000 146 -6.0849 2.00000 147 -5.9040 2.00000 148 -5.8962 2.00000 149 -5.5551 2.00000 150 -5.4541 2.00000 151 -5.4029 2.00000 152 -5.3375 2.00000 153 -5.1318 2.00000 154 -5.1013 2.00000 155 -5.0309 2.00000 156 -5.0246 2.00000 157 -4.9617 2.00000 158 -4.8565 2.00000 159 -4.7955 2.00000 160 -4.7396 2.00000 161 -4.6711 2.00000 162 -4.6358 2.00000 163 -4.6221 2.00000 164 -4.5467 2.00000 165 -4.5208 2.00000 166 -4.5078 2.00000 167 -4.3380 2.00000 168 -4.3051 2.00000 169 -4.0024 2.00000 170 -3.8783 2.00000 171 -3.8547 2.00000 172 -3.8154 2.00000 173 -3.7794 2.00000 174 -3.7729 2.00000 175 -3.6816 2.00000 176 -3.6548 2.00000 177 -3.6340 2.00000 178 -3.5888 2.00000 179 -3.5611 2.00000 180 -3.5541 2.00000 181 -3.4510 2.00000 182 -3.4199 2.00000 183 -3.3972 2.00000 184 -3.3860 2.00000 185 -3.3571 2.00000 186 -3.3334 2.00000 187 -3.3209 2.00000 188 -3.3062 2.00000 189 -3.2684 2.00000 190 -3.2530 2.00000 191 -3.2171 2.00000 192 -3.1747 2.00000 193 -3.1468 2.00000 194 -3.0977 2.00000 195 -3.0709 2.00000 196 -3.0348 2.00000 197 -3.0178 2.00000 198 -2.9694 2.00000 199 -2.9632 2.00000 200 -2.8852 2.00000 201 -2.8807 2.00000 202 -2.8264 2.00000 203 -2.7635 2.00000 204 -2.7542 2.00000 205 -2.7518 2.00000 206 -2.7174 2.00000 207 -2.7091 2.00000 208 -2.6758 2.00000 209 -2.5895 2.00000 210 -2.5386 2.00000 211 -2.4823 2.00000 212 -2.4469 2.00000 213 -2.3990 2.00000 214 -2.3975 2.00000 215 -2.3795 2.00000 216 -2.3684 2.00000 217 -2.3611 2.00000 218 -2.2700 2.00000 219 -2.2610 2.00000 220 -2.2131 2.00000 221 -2.1172 2.00000 222 -2.1033 2.00000 223 -2.0939 2.00000 224 -1.9853 2.00000 225 -1.9824 2.00000 226 -1.9675 2.00000 227 -1.9374 2.00000 228 -1.9248 2.00000 229 -1.7091 2.00000 230 -1.7017 2.00000 231 -1.7015 2.00000 232 -1.6825 2.00000 233 -1.6748 2.00000 234 -1.6290 2.00000 235 -1.5803 2.00000 236 -1.5783 2.00000 237 -1.4707 2.00000 238 -1.4663 2.00000 239 -1.4519 2.00000 240 -1.3983 2.00000 241 -1.3760 2.00000 242 -1.3315 2.00000 243 -1.3262 2.00000 244 -1.3250 2.00000 245 -1.2914 2.00000 246 -1.2749 2.00000 247 -1.2321 2.00000 248 -1.2256 2.00000 249 -1.2238 2.00000 250 -1.1891 2.00000 251 -1.1713 2.00000 252 -1.1478 2.00000 253 -1.1435 2.00000 254 -1.1205 2.00000 255 -1.0971 2.00000 256 -1.0726 2.00000 257 -1.0724 2.00000 258 -1.0659 2.00000 259 -1.0425 2.00000 260 -1.0415 2.00000 261 -1.0311 2.00000 262 -1.0261 2.00000 263 -0.9829 2.00000 264 -0.9752 2.00000 265 -0.9744 2.00000 266 -0.9529 2.00000 267 -0.9519 2.00000 268 -0.9137 2.00000 269 -0.8974 2.00000 270 -0.8838 2.00000 271 -0.8756 2.00000 272 -0.8564 2.00000 273 -0.8346 2.00000 274 -0.7967 2.00000 275 -0.7417 2.00000 276 -0.7361 2.00000 277 -0.7202 2.00000 278 -0.6818 2.00000 279 -0.5340 2.00000 280 -0.5180 2.00000 281 4.9545 0.00000 282 5.1253 0.00000 283 5.2070 0.00000 284 5.7210 0.00000 285 6.3045 0.00000 286 6.3785 0.00000 287 6.5933 0.00000 288 6.6636 0.00000 289 6.7382 0.00000 290 6.8457 0.00000 291 6.8611 0.00000 292 6.8858 0.00000 293 7.0065 0.00000 294 7.1151 0.00000 295 7.1298 0.00000 296 7.1366 0.00000 297 7.1670 0.00000 298 7.2475 0.00000 299 7.2585 0.00000 300 7.3077 0.00000 301 7.3613 0.00000 302 7.4931 0.00000 303 7.5218 0.00000 304 7.5382 0.00000 305 7.5984 0.00000 306 7.6227 0.00000 307 7.6331 0.00000 308 7.6687 0.00000 309 7.6842 0.00000 310 7.6904 0.00000 311 7.7651 0.00000 312 7.7750 0.00000 313 7.7794 0.00000 314 7.8265 0.00000 315 7.8303 0.00000 316 7.8733 0.00000 317 7.9072 0.00000 318 7.9102 0.00000 319 7.9154 0.00000 320 8.0185 0.00000 321 8.0215 0.00000 322 8.0528 0.00000 323 8.1633 0.00000 324 8.2042 0.00000 325 8.2054 0.00000 326 8.2254 0.00000 327 8.2439 0.00000 328 8.2572 0.00000 329 8.3602 0.00000 330 8.3787 0.00000 331 8.3952 0.00000 332 8.4477 0.00000 333 8.4736 0.00000 334 8.5007 0.00000 335 8.5025 0.00000 336 8.5089 0.00000 337 8.5518 0.00000 338 8.5545 0.00000 339 8.6117 0.00000 340 8.6192 0.00000 341 8.6653 0.00000 342 8.6664 0.00000 343 8.7005 0.00000 344 8.7982 0.00000 345 8.8009 0.00000 346 8.8094 0.00000 347 8.8257 0.00000 348 8.8363 0.00000 349 8.8747 0.00000 350 8.9600 0.00000 351 8.9762 0.00000 352 8.9859 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2537 2.00000 2 -28.2537 2.00000 3 -27.8900 2.00000 4 -27.8899 2.00000 5 -27.8175 2.00000 6 -27.8175 2.00000 7 -27.8115 2.00000 8 -27.8115 2.00000 9 -23.5799 2.00000 10 -23.5713 2.00000 11 -23.5142 2.00000 12 -23.5114 2.00000 13 -23.2707 2.00000 14 -23.2651 2.00000 15 -23.2110 2.00000 16 -23.2065 2.00000 17 -20.1362 2.00000 18 -20.1027 2.00000 19 -20.0839 2.00000 20 -20.0341 2.00000 21 -19.9669 2.00000 22 -19.9557 2.00000 23 -19.9234 2.00000 24 -19.9215 2.00000 25 -19.8800 2.00000 26 -19.8730 2.00000 27 -19.8273 2.00000 28 -19.8239 2.00000 29 -19.7468 2.00000 30 -19.7437 2.00000 31 -19.7192 2.00000 32 -19.7057 2.00000 33 -19.6993 2.00000 34 -19.6888 2.00000 35 -19.6823 2.00000 36 -19.6482 2.00000 37 -19.4367 2.00000 38 -19.4163 2.00000 39 -19.3959 2.00000 40 -19.3927 2.00000 41 -19.3439 2.00000 42 -19.3420 2.00000 43 -19.3234 2.00000 44 -19.3206 2.00000 45 -19.3012 2.00000 46 -19.2940 2.00000 47 -19.2545 2.00000 48 -19.2419 2.00000 49 -19.2242 2.00000 50 -19.1848 2.00000 51 -19.1148 2.00000 52 -19.0964 2.00000 53 -19.0902 2.00000 54 -19.0798 2.00000 55 -19.0339 2.00000 56 -19.0335 2.00000 57 -19.0334 2.00000 58 -19.0165 2.00000 59 -18.9807 2.00000 60 -18.9600 2.00000 61 -18.9248 2.00000 62 -18.9006 2.00000 63 -13.5459 2.00000 64 -13.5454 2.00000 65 -13.0107 2.00000 66 -13.0058 2.00000 67 -12.9224 2.00000 68 -12.9215 2.00000 69 -12.8759 2.00000 70 -12.8715 2.00000 71 -11.7544 2.00000 72 -11.7533 2.00000 73 -11.7529 2.00000 74 -11.7527 2.00000 75 -11.7303 2.00000 76 -11.7298 2.00000 77 -11.4263 2.00000 78 -11.4203 2.00000 79 -11.4017 2.00000 80 -11.3978 2.00000 81 -11.3909 2.00000 82 -11.3904 2.00000 83 -11.3816 2.00000 84 -11.3780 2.00000 85 -11.3573 2.00000 86 -11.3564 2.00000 87 -11.3312 2.00000 88 -11.3266 2.00000 89 -11.3035 2.00000 90 -11.3025 2.00000 91 -11.3016 2.00000 92 -11.2991 2.00000 93 -11.2904 2.00000 94 -11.2873 2.00000 95 -9.5880 2.00000 96 -9.4044 2.00000 97 -9.3786 2.00000 98 -9.2916 2.00000 99 -9.2114 2.00000 100 -9.0941 2.00000 101 -9.0770 2.00000 102 -8.9199 2.00000 103 -8.1325 2.00000 104 -8.1112 2.00000 105 -8.0409 2.00000 106 -7.8937 2.00000 107 -7.8826 2.00000 108 -7.8691 2.00000 109 -7.8206 2.00000 110 -7.7916 2.00000 111 -7.7660 2.00000 112 -7.6971 2.00000 113 -7.6843 2.00000 114 -7.6439 2.00000 115 -7.6323 2.00000 116 -7.5904 2.00000 117 -7.5882 2.00000 118 -7.5275 2.00000 119 -7.4880 2.00000 120 -7.4816 2.00000 121 -7.4517 2.00000 122 -7.3435 2.00000 123 -7.3304 2.00000 124 -7.2481 2.00000 125 -7.2267 2.00000 126 -7.1375 2.00000 127 -7.0551 2.00000 128 -7.0356 2.00000 129 -6.8943 2.00000 130 -6.8921 2.00000 131 -6.8369 2.00000 132 -6.8060 2.00000 133 -6.7355 2.00000 134 -6.7295 2.00000 135 -6.7046 2.00000 136 -6.6716 2.00000 137 -6.5621 2.00000 138 -6.5216 2.00000 139 -6.4891 2.00000 140 -6.4589 2.00000 141 -6.4441 2.00000 142 -6.3302 2.00000 143 -6.3257 2.00000 144 -6.2989 2.00000 145 -6.1104 2.00000 146 -6.0992 2.00000 147 -5.9155 2.00000 148 -5.8769 2.00000 149 -5.5398 2.00000 150 -5.4737 2.00000 151 -5.3448 2.00000 152 -5.3241 2.00000 153 -5.1633 2.00000 154 -5.0887 2.00000 155 -5.0467 2.00000 156 -5.0206 2.00000 157 -4.9933 2.00000 158 -4.8411 2.00000 159 -4.7583 2.00000 160 -4.7240 2.00000 161 -4.7095 2.00000 162 -4.6743 2.00000 163 -4.6357 2.00000 164 -4.5404 2.00000 165 -4.4848 2.00000 166 -4.4493 2.00000 167 -4.4166 2.00000 168 -4.3878 2.00000 169 -3.9623 2.00000 170 -3.9422 2.00000 171 -3.8892 2.00000 172 -3.7908 2.00000 173 -3.7567 2.00000 174 -3.7357 2.00000 175 -3.6545 2.00000 176 -3.6404 2.00000 177 -3.5603 2.00000 178 -3.4954 2.00000 179 -3.4901 2.00000 180 -3.4770 2.00000 181 -3.4651 2.00000 182 -3.4037 2.00000 183 -3.3695 2.00000 184 -3.3687 2.00000 185 -3.3476 2.00000 186 -3.3414 2.00000 187 -3.3036 2.00000 188 -3.2885 2.00000 189 -3.2878 2.00000 190 -3.2464 2.00000 191 -3.2297 2.00000 192 -3.2075 2.00000 193 -3.1839 2.00000 194 -3.1237 2.00000 195 -3.1044 2.00000 196 -3.0714 2.00000 197 -3.0403 2.00000 198 -3.0326 2.00000 199 -2.9702 2.00000 200 -2.9413 2.00000 201 -2.9019 2.00000 202 -2.8252 2.00000 203 -2.8108 2.00000 204 -2.7982 2.00000 205 -2.7821 2.00000 206 -2.7773 2.00000 207 -2.7081 2.00000 208 -2.6950 2.00000 209 -2.5652 2.00000 210 -2.5480 2.00000 211 -2.4735 2.00000 212 -2.4348 2.00000 213 -2.4162 2.00000 214 -2.4039 2.00000 215 -2.3678 2.00000 216 -2.3659 2.00000 217 -2.3240 2.00000 218 -2.2071 2.00000 219 -2.2069 2.00000 220 -2.1771 2.00000 221 -2.1166 2.00000 222 -2.1161 2.00000 223 -2.0546 2.00000 224 -1.9786 2.00000 225 -1.9610 2.00000 226 -1.9596 2.00000 227 -1.9575 2.00000 228 -1.9427 2.00000 229 -1.6963 2.00000 230 -1.6853 2.00000 231 -1.6819 2.00000 232 -1.6782 2.00000 233 -1.6645 2.00000 234 -1.6561 2.00000 235 -1.6027 2.00000 236 -1.5915 2.00000 237 -1.4929 2.00000 238 -1.4608 2.00000 239 -1.4472 2.00000 240 -1.3789 2.00000 241 -1.3587 2.00000 242 -1.3362 2.00000 243 -1.3311 2.00000 244 -1.3164 2.00000 245 -1.2932 2.00000 246 -1.2719 2.00000 247 -1.2383 2.00000 248 -1.2305 2.00000 249 -1.2143 2.00000 250 -1.1759 2.00000 251 -1.1728 2.00000 252 -1.1377 2.00000 253 -1.1293 2.00000 254 -1.1176 2.00000 255 -1.1062 2.00000 256 -1.0923 2.00000 257 -1.0757 2.00000 258 -1.0702 2.00000 259 -1.0678 2.00000 260 -1.0317 2.00000 261 -1.0276 2.00000 262 -1.0274 2.00000 263 -0.9941 2.00000 264 -0.9937 2.00000 265 -0.9906 2.00000 266 -0.9830 2.00000 267 -0.9382 2.00000 268 -0.9313 2.00000 269 -0.9283 2.00000 270 -0.8852 2.00000 271 -0.8732 2.00000 272 -0.8373 2.00000 273 -0.8305 2.00000 274 -0.8291 2.00000 275 -0.7523 2.00000 276 -0.7312 2.00000 277 -0.7222 2.00000 278 -0.7167 2.00000 279 -0.5315 2.00000 280 -0.5102 2.00000 281 4.9779 0.00000 282 5.2059 0.00000 283 5.9500 0.00000 284 5.9786 0.00000 285 6.0690 0.00000 286 6.1837 0.00000 287 6.3092 0.00000 288 6.5277 0.00000 289 6.5283 0.00000 290 6.5968 0.00000 291 6.7932 0.00000 292 6.8170 0.00000 293 6.8500 0.00000 294 6.9221 0.00000 295 7.0574 0.00000 296 7.0956 0.00000 297 7.1322 0.00000 298 7.1886 0.00000 299 7.1912 0.00000 300 7.3429 0.00000 301 7.3709 0.00000 302 7.4230 0.00000 303 7.4748 0.00000 304 7.5334 0.00000 305 7.5824 0.00000 306 7.6000 0.00000 307 7.6392 0.00000 308 7.6462 0.00000 309 7.7352 0.00000 310 7.8071 0.00000 311 7.8099 0.00000 312 7.8331 0.00000 313 7.8349 0.00000 314 7.8457 0.00000 315 7.8725 0.00000 316 7.9148 0.00000 317 7.9863 0.00000 318 8.0325 0.00000 319 8.0448 0.00000 320 8.0735 0.00000 321 8.1243 0.00000 322 8.1526 0.00000 323 8.1676 0.00000 324 8.1754 0.00000 325 8.2750 0.00000 326 8.2807 0.00000 327 8.2819 0.00000 328 8.3427 0.00000 329 8.3475 0.00000 330 8.3566 0.00000 331 8.3628 0.00000 332 8.4838 0.00000 333 8.5188 0.00000 334 8.5194 0.00000 335 8.5494 0.00000 336 8.5831 0.00000 337 8.5834 0.00000 338 8.6404 0.00000 339 8.6429 0.00000 340 8.6684 0.00000 341 8.6777 0.00000 342 8.7190 0.00000 343 8.7247 0.00000 344 8.7474 0.00000 345 8.8376 0.00000 346 8.8560 0.00000 347 8.8564 0.00000 348 8.8857 0.00000 349 8.9109 0.00000 350 8.9136 0.00000 351 8.9889 0.00000 352 8.9931 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2537 2.00000 2 -28.2537 2.00000 3 -27.8900 2.00000 4 -27.8900 2.00000 5 -27.8175 2.00000 6 -27.8175 2.00000 7 -27.8115 2.00000 8 -27.8115 2.00000 9 -23.5792 2.00000 10 -23.5721 2.00000 11 -23.5150 2.00000 12 -23.5106 2.00000 13 -23.2711 2.00000 14 -23.2647 2.00000 15 -23.2105 2.00000 16 -23.2070 2.00000 17 -20.1360 2.00000 18 -20.1026 2.00000 19 -20.0841 2.00000 20 -20.0344 2.00000 21 -19.9654 2.00000 22 -19.9547 2.00000 23 -19.9244 2.00000 24 -19.9237 2.00000 25 -19.8776 2.00000 26 -19.8731 2.00000 27 -19.8266 2.00000 28 -19.8262 2.00000 29 -19.7454 2.00000 30 -19.7453 2.00000 31 -19.7218 2.00000 32 -19.7035 2.00000 33 -19.6975 2.00000 34 -19.6871 2.00000 35 -19.6854 2.00000 36 -19.6478 2.00000 37 -19.4345 2.00000 38 -19.4163 2.00000 39 -19.3981 2.00000 40 -19.3931 2.00000 41 -19.3477 2.00000 42 -19.3384 2.00000 43 -19.3225 2.00000 44 -19.3217 2.00000 45 -19.3010 2.00000 46 -19.2932 2.00000 47 -19.2605 2.00000 48 -19.2375 2.00000 49 -19.2175 2.00000 50 -19.1899 2.00000 51 -19.1154 2.00000 52 -19.0960 2.00000 53 -19.0907 2.00000 54 -19.0793 2.00000 55 -19.0350 2.00000 56 -19.0337 2.00000 57 -19.0326 2.00000 58 -19.0158 2.00000 59 -18.9808 2.00000 60 -18.9599 2.00000 61 -18.9248 2.00000 62 -18.9008 2.00000 63 -13.5457 2.00000 64 -13.5455 2.00000 65 -13.0085 2.00000 66 -13.0081 2.00000 67 -12.9221 2.00000 68 -12.9218 2.00000 69 -12.8736 2.00000 70 -12.8734 2.00000 71 -11.7541 2.00000 72 -11.7537 2.00000 73 -11.7529 2.00000 74 -11.7527 2.00000 75 -11.7301 2.00000 76 -11.7300 2.00000 77 -11.4239 2.00000 78 -11.4239 2.00000 79 -11.4000 2.00000 80 -11.3998 2.00000 81 -11.3885 2.00000 82 -11.3881 2.00000 83 -11.3823 2.00000 84 -11.3815 2.00000 85 -11.3566 2.00000 86 -11.3566 2.00000 87 -11.3289 2.00000 88 -11.3288 2.00000 89 -11.3027 2.00000 90 -11.3023 2.00000 91 -11.3013 2.00000 92 -11.3011 2.00000 93 -11.2887 2.00000 94 -11.2886 2.00000 95 -9.5876 2.00000 96 -9.4043 2.00000 97 -9.3782 2.00000 98 -9.2845 2.00000 99 -9.2128 2.00000 100 -9.1027 2.00000 101 -9.0796 2.00000 102 -8.9149 2.00000 103 -8.1324 2.00000 104 -8.1094 2.00000 105 -8.0429 2.00000 106 -7.9002 2.00000 107 -7.8915 2.00000 108 -7.8474 2.00000 109 -7.8196 2.00000 110 -7.7884 2.00000 111 -7.7547 2.00000 112 -7.7431 2.00000 113 -7.7043 2.00000 114 -7.6204 2.00000 115 -7.6069 2.00000 116 -7.5795 2.00000 117 -7.5749 2.00000 118 -7.5546 2.00000 119 -7.4891 2.00000 120 -7.4739 2.00000 121 -7.4416 2.00000 122 -7.3451 2.00000 123 -7.3425 2.00000 124 -7.2444 2.00000 125 -7.2418 2.00000 126 -7.1289 2.00000 127 -7.0561 2.00000 128 -7.0320 2.00000 129 -6.9125 2.00000 130 -6.8775 2.00000 131 -6.8375 2.00000 132 -6.8144 2.00000 133 -6.7395 2.00000 134 -6.7107 2.00000 135 -6.7092 2.00000 136 -6.6949 2.00000 137 -6.5481 2.00000 138 -6.4942 2.00000 139 -6.4850 2.00000 140 -6.4812 2.00000 141 -6.4410 2.00000 142 -6.3258 2.00000 143 -6.3194 2.00000 144 -6.3164 2.00000 145 -6.1107 2.00000 146 -6.0974 2.00000 147 -5.9058 2.00000 148 -5.8875 2.00000 149 -5.5171 2.00000 150 -5.4832 2.00000 151 -5.3491 2.00000 152 -5.3426 2.00000 153 -5.1269 2.00000 154 -5.1239 2.00000 155 -5.0596 2.00000 156 -5.0216 2.00000 157 -4.9206 2.00000 158 -4.9043 2.00000 159 -4.7310 2.00000 160 -4.7151 2.00000 161 -4.7101 2.00000 162 -4.6879 2.00000 163 -4.6001 2.00000 164 -4.5909 2.00000 165 -4.4841 2.00000 166 -4.4545 2.00000 167 -4.4219 2.00000 168 -4.3832 2.00000 169 -3.9663 2.00000 170 -3.9492 2.00000 171 -3.8794 2.00000 172 -3.7742 2.00000 173 -3.7554 2.00000 174 -3.7446 2.00000 175 -3.6613 2.00000 176 -3.6298 2.00000 177 -3.5460 2.00000 178 -3.5027 2.00000 179 -3.4951 2.00000 180 -3.4888 2.00000 181 -3.4787 2.00000 182 -3.3905 2.00000 183 -3.3789 2.00000 184 -3.3693 2.00000 185 -3.3521 2.00000 186 -3.3209 2.00000 187 -3.3200 2.00000 188 -3.2889 2.00000 189 -3.2652 2.00000 190 -3.2439 2.00000 191 -3.2269 2.00000 192 -3.2023 2.00000 193 -3.1961 2.00000 194 -3.1040 2.00000 195 -3.0931 2.00000 196 -3.0865 2.00000 197 -3.0289 2.00000 198 -3.0230 2.00000 199 -2.9490 2.00000 200 -2.9463 2.00000 201 -2.8959 2.00000 202 -2.8905 2.00000 203 -2.8161 2.00000 204 -2.8025 2.00000 205 -2.7823 2.00000 206 -2.7568 2.00000 207 -2.7128 2.00000 208 -2.7026 2.00000 209 -2.5574 2.00000 210 -2.5288 2.00000 211 -2.4702 2.00000 212 -2.4357 2.00000 213 -2.4139 2.00000 214 -2.4098 2.00000 215 -2.3725 2.00000 216 -2.3528 2.00000 217 -2.3313 2.00000 218 -2.2301 2.00000 219 -2.2187 2.00000 220 -2.1523 2.00000 221 -2.1229 2.00000 222 -2.1079 2.00000 223 -2.0604 2.00000 224 -1.9753 2.00000 225 -1.9749 2.00000 226 -1.9685 2.00000 227 -1.9628 2.00000 228 -1.9361 2.00000 229 -1.7032 2.00000 230 -1.6806 2.00000 231 -1.6711 2.00000 232 -1.6709 2.00000 233 -1.6708 2.00000 234 -1.6497 2.00000 235 -1.6093 2.00000 236 -1.5755 2.00000 237 -1.5023 2.00000 238 -1.4597 2.00000 239 -1.4491 2.00000 240 -1.3793 2.00000 241 -1.3600 2.00000 242 -1.3416 2.00000 243 -1.3271 2.00000 244 -1.3138 2.00000 245 -1.2858 2.00000 246 -1.2746 2.00000 247 -1.2642 2.00000 248 -1.2203 2.00000 249 -1.2039 2.00000 250 -1.1835 2.00000 251 -1.1596 2.00000 252 -1.1579 2.00000 253 -1.1421 2.00000 254 -1.1332 2.00000 255 -1.1208 2.00000 256 -1.0864 2.00000 257 -1.0740 2.00000 258 -1.0475 2.00000 259 -1.0338 2.00000 260 -1.0336 2.00000 261 -1.0094 2.00000 262 -1.0019 2.00000 263 -0.9964 2.00000 264 -0.9922 2.00000 265 -0.9865 2.00000 266 -0.9694 2.00000 267 -0.9686 2.00000 268 -0.9490 2.00000 269 -0.9141 2.00000 270 -0.8937 2.00000 271 -0.8667 2.00000 272 -0.8648 2.00000 273 -0.8307 2.00000 274 -0.8270 2.00000 275 -0.7821 2.00000 276 -0.7407 2.00000 277 -0.7240 2.00000 278 -0.6688 2.00000 279 -0.5335 2.00000 280 -0.5241 2.00000 281 5.1519 0.00000 282 5.4593 0.00000 283 5.5173 0.00000 284 5.6018 0.00000 285 6.1238 0.00000 286 6.1875 0.00000 287 6.3580 0.00000 288 6.4985 0.00000 289 6.5138 0.00000 290 6.6511 0.00000 291 6.8308 0.00000 292 6.8590 0.00000 293 6.9540 0.00000 294 7.0875 0.00000 295 7.1043 0.00000 296 7.1336 0.00000 297 7.1724 0.00000 298 7.2528 0.00000 299 7.2697 0.00000 300 7.2884 0.00000 301 7.3869 0.00000 302 7.4140 0.00000 303 7.4300 0.00000 304 7.5599 0.00000 305 7.5731 0.00000 306 7.5972 0.00000 307 7.6447 0.00000 308 7.6668 0.00000 309 7.6817 0.00000 310 7.7221 0.00000 311 7.7874 0.00000 312 7.8184 0.00000 313 7.8198 0.00000 314 7.8627 0.00000 315 7.9024 0.00000 316 7.9336 0.00000 317 7.9560 0.00000 318 7.9717 0.00000 319 8.0361 0.00000 320 8.0514 0.00000 321 8.0953 0.00000 322 8.1539 0.00000 323 8.1888 0.00000 324 8.1974 0.00000 325 8.2290 0.00000 326 8.2444 0.00000 327 8.2859 0.00000 328 8.2919 0.00000 329 8.3433 0.00000 330 8.3723 0.00000 331 8.3986 0.00000 332 8.4004 0.00000 333 8.4180 0.00000 334 8.4931 0.00000 335 8.5280 0.00000 336 8.5609 0.00000 337 8.5906 0.00000 338 8.5993 0.00000 339 8.6126 0.00000 340 8.6849 0.00000 341 8.7035 0.00000 342 8.7463 0.00000 343 8.7861 0.00000 344 8.8228 0.00000 345 8.8407 0.00000 346 8.8644 0.00000 347 8.9001 0.00000 348 8.9114 0.00000 349 8.9224 0.00000 350 8.9552 0.00000 351 8.9978 0.00000 352 9.0218 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2537 2.00000 2 -28.2537 2.00000 3 -27.8900 2.00000 4 -27.8899 2.00000 5 -27.8175 2.00000 6 -27.8175 2.00000 7 -27.8115 2.00000 8 -27.8115 2.00000 9 -23.5785 2.00000 10 -23.5728 2.00000 11 -23.5158 2.00000 12 -23.5098 2.00000 13 -23.2715 2.00000 14 -23.2643 2.00000 15 -23.2101 2.00000 16 -23.2074 2.00000 17 -20.1362 2.00000 18 -20.1028 2.00000 19 -20.0838 2.00000 20 -20.0336 2.00000 21 -19.9641 2.00000 22 -19.9555 2.00000 23 -19.9285 2.00000 24 -19.9222 2.00000 25 -19.8750 2.00000 26 -19.8733 2.00000 27 -19.8279 2.00000 28 -19.8261 2.00000 29 -19.7470 2.00000 30 -19.7439 2.00000 31 -19.7234 2.00000 32 -19.7000 2.00000 33 -19.6976 2.00000 34 -19.6885 2.00000 35 -19.6863 2.00000 36 -19.6472 2.00000 37 -19.4322 2.00000 38 -19.4164 2.00000 39 -19.3999 2.00000 40 -19.3936 2.00000 41 -19.3521 2.00000 42 -19.3353 2.00000 43 -19.3236 2.00000 44 -19.3196 2.00000 45 -19.3011 2.00000 46 -19.2927 2.00000 47 -19.2661 2.00000 48 -19.2302 2.00000 49 -19.2146 2.00000 50 -19.1937 2.00000 51 -19.1157 2.00000 52 -19.0962 2.00000 53 -19.0911 2.00000 54 -19.0795 2.00000 55 -19.0355 2.00000 56 -19.0345 2.00000 57 -19.0317 2.00000 58 -19.0151 2.00000 59 -18.9809 2.00000 60 -18.9597 2.00000 61 -18.9248 2.00000 62 -18.9010 2.00000 63 -13.5461 2.00000 64 -13.5452 2.00000 65 -13.0103 2.00000 66 -13.0062 2.00000 67 -12.9227 2.00000 68 -12.9209 2.00000 69 -12.8759 2.00000 70 -12.8712 2.00000 71 -11.7550 2.00000 72 -11.7533 2.00000 73 -11.7530 2.00000 74 -11.7522 2.00000 75 -11.7302 2.00000 76 -11.7299 2.00000 77 -11.4262 2.00000 78 -11.4205 2.00000 79 -11.4021 2.00000 80 -11.3974 2.00000 81 -11.3914 2.00000 82 -11.3899 2.00000 83 -11.3810 2.00000 84 -11.3791 2.00000 85 -11.3571 2.00000 86 -11.3570 2.00000 87 -11.3315 2.00000 88 -11.3262 2.00000 89 -11.3038 2.00000 90 -11.3032 2.00000 91 -11.3012 2.00000 92 -11.2988 2.00000 93 -11.2904 2.00000 94 -11.2872 2.00000 95 -9.5869 2.00000 96 -9.4041 2.00000 97 -9.3773 2.00000 98 -9.2769 2.00000 99 -9.2161 2.00000 100 -9.1063 2.00000 101 -9.0865 2.00000 102 -8.9099 2.00000 103 -8.1336 2.00000 104 -8.1083 2.00000 105 -8.0437 2.00000 106 -7.9119 2.00000 107 -7.8776 2.00000 108 -7.8517 2.00000 109 -7.8184 2.00000 110 -7.7919 2.00000 111 -7.7809 2.00000 112 -7.7069 2.00000 113 -7.6870 2.00000 114 -7.6428 2.00000 115 -7.6218 2.00000 116 -7.5779 2.00000 117 -7.5779 2.00000 118 -7.5159 2.00000 119 -7.4940 2.00000 120 -7.4766 2.00000 121 -7.4407 2.00000 122 -7.3651 2.00000 123 -7.3401 2.00000 124 -7.2655 2.00000 125 -7.2237 2.00000 126 -7.1196 2.00000 127 -7.0570 2.00000 128 -7.0192 2.00000 129 -6.9130 2.00000 130 -6.9002 2.00000 131 -6.8291 2.00000 132 -6.7820 2.00000 133 -6.7751 2.00000 134 -6.7641 2.00000 135 -6.6956 2.00000 136 -6.6667 2.00000 137 -6.5274 2.00000 138 -6.4922 2.00000 139 -6.4876 2.00000 140 -6.4832 2.00000 141 -6.4401 2.00000 142 -6.3418 2.00000 143 -6.3248 2.00000 144 -6.2988 2.00000 145 -6.1238 2.00000 146 -6.0809 2.00000 147 -5.9000 2.00000 148 -5.8990 2.00000 149 -5.5351 2.00000 150 -5.4256 2.00000 151 -5.3841 2.00000 152 -5.3396 2.00000 153 -5.1472 2.00000 154 -5.1115 2.00000 155 -5.0616 2.00000 156 -5.0144 2.00000 157 -4.9805 2.00000 158 -4.8368 2.00000 159 -4.7310 2.00000 160 -4.7088 2.00000 161 -4.7078 2.00000 162 -4.6956 2.00000 163 -4.6403 2.00000 164 -4.5720 2.00000 165 -4.4776 2.00000 166 -4.4617 2.00000 167 -4.4195 2.00000 168 -4.3877 2.00000 169 -3.9668 2.00000 170 -3.9421 2.00000 171 -3.8938 2.00000 172 -3.7760 2.00000 173 -3.7678 2.00000 174 -3.7186 2.00000 175 -3.6464 2.00000 176 -3.6177 2.00000 177 -3.5320 2.00000 178 -3.5288 2.00000 179 -3.5108 2.00000 180 -3.4832 2.00000 181 -3.4642 2.00000 182 -3.4236 2.00000 183 -3.3872 2.00000 184 -3.3580 2.00000 185 -3.3203 2.00000 186 -3.3150 2.00000 187 -3.3110 2.00000 188 -3.2759 2.00000 189 -3.2708 2.00000 190 -3.2446 2.00000 191 -3.2427 2.00000 192 -3.1980 2.00000 193 -3.1973 2.00000 194 -3.1264 2.00000 195 -3.1120 2.00000 196 -3.0953 2.00000 197 -3.0250 2.00000 198 -2.9995 2.00000 199 -2.9612 2.00000 200 -2.9325 2.00000 201 -2.8857 2.00000 202 -2.8822 2.00000 203 -2.8303 2.00000 204 -2.8045 2.00000 205 -2.7833 2.00000 206 -2.7378 2.00000 207 -2.7089 2.00000 208 -2.6965 2.00000 209 -2.5934 2.00000 210 -2.5112 2.00000 211 -2.4582 2.00000 212 -2.4537 2.00000 213 -2.4118 2.00000 214 -2.3929 2.00000 215 -2.3815 2.00000 216 -2.3535 2.00000 217 -2.3319 2.00000 218 -2.2292 2.00000 219 -2.1999 2.00000 220 -2.1654 2.00000 221 -2.1318 2.00000 222 -2.1172 2.00000 223 -2.0622 2.00000 224 -2.0009 2.00000 225 -1.9680 2.00000 226 -1.9592 2.00000 227 -1.9566 2.00000 228 -1.9479 2.00000 229 -1.6989 2.00000 230 -1.6873 2.00000 231 -1.6683 2.00000 232 -1.6648 2.00000 233 -1.6608 2.00000 234 -1.6530 2.00000 235 -1.6008 2.00000 236 -1.5738 2.00000 237 -1.4906 2.00000 238 -1.4656 2.00000 239 -1.4459 2.00000 240 -1.4101 2.00000 241 -1.3571 2.00000 242 -1.3467 2.00000 243 -1.3359 2.00000 244 -1.3292 2.00000 245 -1.3096 2.00000 246 -1.2857 2.00000 247 -1.2309 2.00000 248 -1.2288 2.00000 249 -1.1806 2.00000 250 -1.1759 2.00000 251 -1.1753 2.00000 252 -1.1529 2.00000 253 -1.1234 2.00000 254 -1.0921 2.00000 255 -1.0901 2.00000 256 -1.0843 2.00000 257 -1.0754 2.00000 258 -1.0737 2.00000 259 -1.0643 2.00000 260 -1.0454 2.00000 261 -1.0229 2.00000 262 -1.0038 2.00000 263 -1.0005 2.00000 264 -0.9948 2.00000 265 -0.9851 2.00000 266 -0.9644 2.00000 267 -0.9463 2.00000 268 -0.9237 2.00000 269 -0.9146 2.00000 270 -0.8938 2.00000 271 -0.8858 2.00000 272 -0.8642 2.00000 273 -0.8308 2.00000 274 -0.8249 2.00000 275 -0.7944 2.00000 276 -0.7498 2.00000 277 -0.7180 2.00000 278 -0.6765 2.00000 279 -0.5242 2.00000 280 -0.5223 2.00000 281 5.2407 0.00000 282 5.4735 0.00000 283 5.6780 0.00000 284 5.7113 0.00000 285 5.7913 0.00000 286 5.9366 0.00000 287 6.0973 0.00000 288 6.4361 0.00000 289 6.7391 0.00000 290 6.7653 0.00000 291 6.9067 0.00000 292 7.0053 0.00000 293 7.0116 0.00000 294 7.0675 0.00000 295 7.1074 0.00000 296 7.1577 0.00000 297 7.1877 0.00000 298 7.2132 0.00000 299 7.2576 0.00000 300 7.3507 0.00000 301 7.3991 0.00000 302 7.4765 0.00000 303 7.5227 0.00000 304 7.5315 0.00000 305 7.5518 0.00000 306 7.6224 0.00000 307 7.6598 0.00000 308 7.6643 0.00000 309 7.6825 0.00000 310 7.7684 0.00000 311 7.7816 0.00000 312 7.7968 0.00000 313 7.8052 0.00000 314 7.8738 0.00000 315 7.8902 0.00000 316 7.9184 0.00000 317 7.9554 0.00000 318 7.9753 0.00000 319 8.0059 0.00000 320 8.0343 0.00000 321 8.0552 0.00000 322 8.0933 0.00000 323 8.1219 0.00000 324 8.1768 0.00000 325 8.1879 0.00000 326 8.2169 0.00000 327 8.2314 0.00000 328 8.3026 0.00000 329 8.3560 0.00000 330 8.3812 0.00000 331 8.3967 0.00000 332 8.4337 0.00000 333 8.4745 0.00000 334 8.5191 0.00000 335 8.5236 0.00000 336 8.5636 0.00000 337 8.5993 0.00000 338 8.6082 0.00000 339 8.6220 0.00000 340 8.6257 0.00000 341 8.6852 0.00000 342 8.7039 0.00000 343 8.7114 0.00000 344 8.8071 0.00000 345 8.8104 0.00000 346 8.9038 0.00000 347 8.9262 0.00000 348 8.9463 0.00000 349 8.9862 0.00000 350 8.9944 0.00000 351 9.0144 0.00000 352 9.0215 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.709 0.090 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.090 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.797 -0.000 0.000 -16.549 -0.000 0.000 -0.001 -0.001 -0.000 -16.799 0.000 -0.000 -16.551 0.000 -0.001 -0.001 0.000 0.000 -16.798 0.000 0.000 -16.550 -0.000 -0.000 -16.549 -0.000 0.000 -16.297 -0.000 0.000 -0.001 -0.001 -0.000 -16.551 0.000 -0.000 -16.299 0.000 -0.001 -0.001 0.000 0.000 -16.550 0.000 0.000 -16.298 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.013 -0.020 0.000 0.013 0.020 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.072 0.006 0.000 -0.063 0.004 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.180 0.000 0.000 -1.181 0.000 0.000 0.030 0.006 0.000 0.000 0.000 -0.013 0.072 0.000 3.048 -0.050 0.000 -1.077 0.049 0.000 0.000 0.029 -0.014 -0.005 -0.020 0.006 0.000 -0.050 3.232 0.000 0.049 -1.238 0.000 0.000 -0.016 -0.010 -0.010 0.000 0.000 -1.181 0.000 0.000 1.194 0.000 0.000 -0.024 -0.006 0.000 0.000 0.000 0.013 -0.063 0.000 -1.077 0.049 0.000 1.115 -0.048 0.000 0.000 -0.024 0.014 0.005 0.020 0.004 0.000 0.049 -1.238 0.000 -0.048 1.255 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.029 -0.016 0.000 -0.024 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.014 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2907909 Edisp (eV): -12.29878 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.78915 1126.78915 1126.78915 Ewald -5132.53761 -8217.08967 -7136.15171 0.00000 -0.00013 379.50324 Hartree 6065.15290 3984.47491 4419.11915 -0.00000 -0.00000 264.02561 E(xc) -2508.42171 -2513.22545 -2509.50951 0.00003 0.00000 1.11285 Local -9184.96431 -4243.14517 -5539.60942 0.00027 0.00003 -626.16894 n-local -683.54253 -693.02265 -683.23507 0.00269 -0.00307 -2.33764 augment 156.67714 170.68418 155.60936 -0.00039 0.00002 -0.42594 Kinetic 10174.81628 10399.43846 10180.41744 0.06540 -0.00081 -15.98358 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.00280 -15.01020 -13.65946 0.00000 -0.00000 0.43706 ------------------------------------------------------------------------------------- Total -0.03349 -0.10643 -0.23006 0.00000 0.00000 0.16266 in kB -0.03501 -0.11128 -0.24053 0.00000 0.00000 0.17007 external pressure = -0.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.44 direct lattice vectors reciprocal lattice vectors 19.912480096 0.000000000 -0.216893238 0.050272547 -0.062225338 0.004846132 9.956240048 8.035311958 -0.108446619 0.000000000 0.124450675 0.000000000 -0.924219177 0.000000000 9.587616126 0.001137277 0.000000000 0.104410844 length of vectors 19.913661297 12.794714331 9.632059181 0.080142415 0.124450675 0.104417038 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 -.722E-06 0.543E+02 0.126E+03 -.103E-04 -.547E+02 0.454E+00 0.000E+00 0.386E+00 0.230E-04 0.115E-06 0.275E-03 0.126E+03 0.722E-06 -.543E+02 -.126E+03 0.103E-04 0.547E+02 -.454E+00 0.000E+00 -.386E+00 -.230E-04 -.115E-06 -.275E-03 -.140E+03 -.184E-05 0.597E+02 0.139E+03 0.195E-04 -.600E+02 0.608E+00 0.000E+00 0.286E+00 -.815E-04 -.117E-06 0.214E-02 0.140E+03 0.184E-05 -.597E+02 -.139E+03 -.195E-04 0.600E+02 -.608E+00 0.000E+00 -.286E+00 0.815E-04 0.117E-06 -.214E-02 -.357E+02 -.746E+02 -.639E+02 0.351E+02 0.741E+02 0.644E+02 0.542E+00 0.542E+00 -.403E+00 -.192E-03 0.946E-03 -.293E-02 0.357E+02 -.746E+02 0.639E+02 -.351E+02 0.741E+02 -.644E+02 -.542E+00 0.542E+00 0.403E+00 0.192E-03 0.946E-03 0.293E-02 0.357E+02 0.746E+02 0.639E+02 -.351E+02 -.741E+02 -.644E+02 -.542E+00 -.542E+00 0.403E+00 0.192E-03 -.946E-03 0.293E-02 -.357E+02 0.746E+02 -.639E+02 0.351E+02 -.741E+02 0.644E+02 0.542E+00 -.542E+00 -.403E+00 -.192E-03 -.946E-03 -.293E-02 -.785E-12 -.384E-13 -.219E-11 -.253E-13 -.383E-14 0.147E-13 0.207E-24 0.000E+00 0.207E-24 -.160E-12 -.706E-12 0.588E-12 0.122E-13 0.262E-13 0.234E-13 0.622E-14 -.323E-14 0.191E-13 -.323E-26 0.000E+00 0.517E-25 -.104E-12 0.599E-12 -.546E-12 -.234E-13 0.432E-14 -.102E-13 0.239E-14 0.216E-13 0.512E-14 0.142E-24 0.000E+00 0.000E+00 -.291E-12 -.209E-12 0.720E-12 0.100E-11 0.316E-11 0.229E-11 -.269E-14 0.311E-14 0.113E-13 -.116E-24 0.000E+00 -.207E-24 0.978E-12 -.168E-12 0.267E-11 -.117E+01 0.679E+00 0.170E+01 0.117E+01 -.514E+00 -.205E+01 0.141E-01 -.146E+00 0.343E+00 0.856E-04 -.110E-03 0.613E-03 0.117E+01 0.679E+00 -.170E+01 -.117E+01 -.514E+00 0.205E+01 -.141E-01 -.146E+00 -.343E+00 -.856E-04 -.110E-03 -.613E-03 0.117E+01 -.679E+00 -.170E+01 -.117E+01 0.514E+00 0.205E+01 -.141E-01 0.146E+00 -.343E+00 -.856E-04 0.110E-03 -.613E-03 -.117E+01 -.679E+00 0.170E+01 0.117E+01 0.514E+00 -.205E+01 0.141E-01 0.146E+00 0.343E+00 0.856E-04 0.110E-03 0.613E-03 -.542E+02 0.493E+01 -.591E+01 0.533E+02 -.688E+01 0.645E+01 0.907E+00 0.194E+01 -.575E+00 -.506E-03 0.137E-03 -.951E-03 0.542E+02 0.493E+01 0.591E+01 -.533E+02 -.688E+01 -.645E+01 -.907E+00 0.194E+01 0.575E+00 0.506E-03 0.137E-03 0.951E-03 0.542E+02 -.493E+01 0.591E+01 -.533E+02 0.688E+01 -.645E+01 -.907E+00 -.194E+01 0.575E+00 0.506E-03 -.137E-03 0.951E-03 -.542E+02 -.493E+01 -.591E+01 0.533E+02 0.688E+01 0.645E+01 0.907E+00 -.194E+01 -.575E+00 -.506E-03 -.137E-03 -.951E-03 0.519E+02 -.420E+01 0.127E+02 -.545E+02 0.569E+01 -.126E+02 0.251E+01 -.147E+01 -.109E+00 -.126E-02 0.183E-04 -.153E-02 -.519E+02 -.420E+01 -.127E+02 0.545E+02 0.569E+01 0.126E+02 -.251E+01 -.147E+01 0.109E+00 0.126E-02 0.183E-04 0.153E-02 -.519E+02 0.420E+01 -.127E+02 0.545E+02 -.569E+01 0.126E+02 -.251E+01 0.147E+01 0.109E+00 0.126E-02 -.183E-04 0.153E-02 0.519E+02 0.420E+01 0.127E+02 -.545E+02 -.569E+01 -.126E+02 0.251E+01 0.147E+01 -.109E+00 -.126E-02 -.183E-04 -.153E-02 0.128E+02 -.124E-06 -.558E+02 -.132E+02 0.104E-04 0.561E+02 0.381E+00 0.000E+00 -.240E+00 -.970E-03 -.864E-07 0.427E-02 -.128E+02 0.124E-06 0.558E+02 0.132E+02 -.104E-04 -.561E+02 -.381E+00 0.000E+00 0.240E+00 0.970E-03 0.864E-07 -.427E-02 0.366E+02 0.916E-07 0.758E+02 -.372E+02 0.781E-05 -.762E+02 0.612E+00 -.542E-19 0.440E+00 -.238E-02 -.109E-06 0.220E-02 -.366E+02 -.916E-07 -.758E+02 0.372E+02 -.781E-05 0.762E+02 -.612E+00 0.542E-19 -.440E+00 0.238E-02 0.109E-06 -.220E-02 0.211E+02 -.820E+02 0.314E+02 -.213E+02 0.823E+02 -.318E+02 0.222E+00 -.164E+00 0.382E+00 -.269E-03 0.141E-02 -.102E-02 -.211E+02 -.820E+02 -.314E+02 0.213E+02 0.823E+02 0.318E+02 -.222E+00 -.164E+00 -.382E+00 0.269E-03 0.141E-02 0.102E-02 -.211E+02 0.820E+02 -.314E+02 0.213E+02 -.823E+02 0.318E+02 -.222E+00 0.164E+00 -.382E+00 0.269E-03 -.141E-02 0.102E-02 0.211E+02 0.820E+02 0.314E+02 -.213E+02 -.823E+02 -.318E+02 0.222E+00 0.164E+00 0.382E+00 -.269E-03 -.141E-02 -.102E-02 0.243E+02 -.228E+03 0.100E+03 -.343E+02 0.263E+03 -.120E+03 0.101E+02 -.353E+02 0.202E+02 0.560E-03 0.682E-03 0.263E-03 -.243E+02 -.228E+03 -.100E+03 0.343E+02 0.263E+03 0.120E+03 -.101E+02 -.353E+02 -.202E+02 -.560E-03 0.682E-03 -.263E-03 -.243E+02 0.228E+03 -.100E+03 0.343E+02 -.263E+03 0.120E+03 -.101E+02 0.353E+02 -.202E+02 -.560E-03 -.682E-03 -.263E-03 0.243E+02 0.228E+03 0.100E+03 -.343E+02 -.263E+03 -.120E+03 0.101E+02 0.353E+02 0.202E+02 0.560E-03 -.682E-03 0.263E-03 0.104E+02 0.236E+03 0.113E+03 -.192E+02 -.272E+03 -.135E+03 0.884E+01 0.359E+02 0.223E+02 -.142E-02 -.163E-02 0.166E-02 -.104E+02 0.236E+03 -.113E+03 0.192E+02 -.272E+03 0.135E+03 -.884E+01 0.359E+02 -.223E+02 0.142E-02 -.163E-02 -.166E-02 -.104E+02 -.236E+03 -.113E+03 0.192E+02 0.272E+03 0.135E+03 -.884E+01 -.359E+02 -.223E+02 0.142E-02 0.163E-02 -.166E-02 0.104E+02 -.236E+03 0.113E+03 -.192E+02 0.272E+03 -.135E+03 0.884E+01 -.359E+02 0.223E+02 -.142E-02 0.163E-02 0.166E-02 0.351E+02 0.142E+02 -.235E+03 -.492E+02 -.161E+02 0.276E+03 0.142E+02 0.191E+01 -.411E+02 -.171E-03 0.581E-03 -.210E-02 -.351E+02 0.142E+02 0.235E+03 0.492E+02 -.161E+02 -.276E+03 -.142E+02 0.191E+01 0.411E+02 0.171E-03 0.581E-03 0.210E-02 -.351E+02 -.142E+02 0.235E+03 0.492E+02 0.161E+02 -.276E+03 -.142E+02 -.191E+01 0.411E+02 0.171E-03 -.581E-03 0.210E-02 0.351E+02 -.142E+02 -.235E+03 -.492E+02 0.161E+02 0.276E+03 0.142E+02 -.191E+01 -.411E+02 -.171E-03 -.581E-03 -.210E-02 -.124E+02 -.204E+03 0.986E+02 0.404E+01 0.238E+03 -.115E+03 0.839E+01 -.340E+02 0.163E+02 -.414E-03 0.868E-03 0.434E-03 0.124E+02 -.204E+03 -.986E+02 -.404E+01 0.238E+03 0.115E+03 -.839E+01 -.340E+02 -.163E+02 0.414E-03 0.868E-03 -.434E-03 0.124E+02 0.204E+03 -.986E+02 -.404E+01 -.238E+03 0.115E+03 -.839E+01 0.340E+02 -.163E+02 0.414E-03 -.868E-03 -.434E-03 -.124E+02 0.204E+03 0.986E+02 0.404E+01 -.238E+03 -.115E+03 0.839E+01 0.340E+02 0.163E+02 -.414E-03 -.868E-03 0.434E-03 0.733E+01 0.196E+03 0.103E+03 -.177E+02 -.228E+03 -.119E+03 0.104E+02 0.322E+02 0.162E+02 0.556E-03 -.309E-03 0.195E-02 -.732E+01 0.196E+03 -.103E+03 0.177E+02 -.228E+03 0.119E+03 -.104E+02 0.322E+02 -.162E+02 -.556E-03 -.309E-03 -.195E-02 -.733E+01 -.196E+03 -.103E+03 0.177E+02 0.228E+03 0.119E+03 -.104E+02 -.322E+02 -.162E+02 -.556E-03 0.309E-03 -.195E-02 0.732E+01 -.196E+03 0.103E+03 -.177E+02 0.228E+03 -.119E+03 0.104E+02 -.322E+02 0.162E+02 0.556E-03 0.309E-03 0.195E-02 0.253E+02 -.128E+02 -.224E+03 -.378E+02 0.144E+02 0.263E+03 0.126E+02 -.164E+01 -.388E+02 0.947E-03 -.255E-03 0.217E-02 -.253E+02 -.128E+02 0.224E+03 0.378E+02 0.144E+02 -.263E+03 -.126E+02 -.164E+01 0.388E+02 -.948E-03 -.255E-03 -.217E-02 -.253E+02 0.128E+02 0.224E+03 0.378E+02 -.144E+02 -.263E+03 -.126E+02 0.164E+01 0.388E+02 -.947E-03 0.255E-03 -.217E-02 0.253E+02 0.128E+02 -.224E+03 -.378E+02 -.144E+02 0.263E+03 0.126E+02 0.164E+01 -.388E+02 0.948E-03 0.255E-03 0.217E-02 -.247E+03 -.464E+02 -.122E+02 0.288E+03 0.527E+02 0.161E+02 -.404E+02 -.629E+01 -.385E+01 0.315E-03 0.115E-03 -.961E-03 0.247E+03 -.464E+02 0.122E+02 -.288E+03 0.527E+02 -.161E+02 0.404E+02 -.629E+01 0.385E+01 -.315E-03 0.114E-03 0.961E-03 0.247E+03 0.464E+02 0.122E+02 -.288E+03 -.527E+02 -.161E+02 0.404E+02 0.629E+01 0.385E+01 -.315E-03 -.115E-03 0.961E-03 -.247E+03 0.464E+02 -.122E+02 0.288E+03 -.527E+02 0.161E+02 -.404E+02 0.629E+01 -.385E+01 0.315E-03 -.114E-03 -.961E-03 -.279E+03 0.168E+02 -.239E+01 0.326E+03 -.184E+02 0.340E+01 -.469E+02 0.160E+01 -.105E+01 0.966E-03 0.235E-03 0.142E-02 0.279E+03 0.168E+02 0.239E+01 -.326E+03 -.184E+02 -.340E+01 0.469E+02 0.160E+01 0.105E+01 -.966E-03 0.235E-03 -.142E-02 0.279E+03 -.168E+02 0.239E+01 -.326E+03 0.184E+02 -.340E+01 0.469E+02 -.160E+01 0.105E+01 -.966E-03 -.235E-03 -.142E-02 -.279E+03 -.168E+02 -.239E+01 0.326E+03 0.184E+02 0.340E+01 -.469E+02 -.160E+01 -.105E+01 0.966E-03 -.235E-03 0.142E-02 -.127E+02 0.425E-05 -.124E+03 -.114E+01 0.206E-05 0.910E+02 0.139E+02 -.271E-19 0.325E+02 -.725E-02 0.979E-07 0.585E-02 0.127E+02 -.425E-05 0.124E+03 0.114E+01 -.206E-05 -.910E+02 -.139E+02 0.271E-19 -.325E+02 0.725E-02 -.979E-07 -.585E-02 0.583E+00 0.330E-05 -.110E+03 -.477E+01 -.396E-06 0.775E+02 0.418E+01 0.000E+00 0.329E+02 0.148E-02 0.182E-07 -.191E-02 -.583E+00 -.330E-05 0.110E+03 0.477E+01 0.396E-06 -.775E+02 -.418E+01 0.000E+00 -.329E+02 -.148E-02 -.182E-07 0.191E-02 0.270E+02 0.530E+02 -.624E+00 -.319E+02 -.211E+02 -.975E+01 0.485E+01 -.319E+02 0.104E+02 0.120E-02 -.532E-03 0.568E-03 -.270E+02 0.530E+02 0.624E+00 0.319E+02 -.211E+02 0.975E+01 -.485E+01 -.319E+02 -.104E+02 -.120E-02 -.532E-03 -.568E-03 -.270E+02 -.530E+02 0.624E+00 0.319E+02 0.211E+02 0.975E+01 -.485E+01 0.319E+02 -.104E+02 -.120E-02 0.532E-03 -.568E-03 0.270E+02 -.530E+02 -.624E+00 -.319E+02 0.211E+02 -.975E+01 0.485E+01 0.319E+02 0.104E+02 0.120E-02 0.532E-03 0.568E-03 0.188E+02 -.106E+03 0.157E+03 -.534E+02 0.994E+02 -.176E+03 0.346E+02 0.686E+01 0.189E+02 0.212E-03 0.139E-03 0.368E-03 -.188E+02 -.106E+03 -.157E+03 0.534E+02 0.994E+02 0.176E+03 -.346E+02 0.686E+01 -.189E+02 -.212E-03 0.139E-03 -.368E-03 -.188E+02 0.106E+03 -.157E+03 0.534E+02 -.994E+02 0.176E+03 -.346E+02 -.686E+01 -.189E+02 -.212E-03 -.139E-03 -.368E-03 0.188E+02 0.106E+03 0.157E+03 -.534E+02 -.994E+02 -.176E+03 0.346E+02 -.686E+01 0.189E+02 0.212E-03 -.139E-03 0.368E-03 0.233E+02 0.104E+03 0.117E+03 -.605E+02 -.927E+02 -.120E+03 0.371E+02 -.117E+02 0.297E+01 0.306E-02 0.130E-02 -.861E-02 -.233E+02 0.104E+03 -.117E+03 0.605E+02 -.927E+02 0.120E+03 -.371E+02 -.117E+02 -.297E+01 -.306E-02 0.130E-02 0.861E-02 -.233E+02 -.104E+03 -.117E+03 0.605E+02 0.927E+02 0.120E+03 -.371E+02 0.117E+02 -.297E+01 -.306E-02 -.130E-02 0.861E-02 0.233E+02 -.104E+03 0.117E+03 -.605E+02 0.927E+02 -.120E+03 0.371E+02 0.117E+02 0.297E+01 0.306E-02 -.130E-02 -.861E-02 -.162E+02 0.356E+02 -.286E+02 0.377E+02 -.136E+02 0.416E+02 -.214E+02 -.220E+02 -.131E+02 0.112E-02 -.142E-02 0.229E-02 0.162E+02 0.356E+02 0.286E+02 -.377E+02 -.136E+02 -.416E+02 0.214E+02 -.220E+02 0.131E+02 -.112E-02 -.142E-02 -.229E-02 0.162E+02 -.356E+02 0.286E+02 -.377E+02 0.136E+02 -.416E+02 0.214E+02 0.220E+02 0.131E+02 -.112E-02 0.142E-02 -.229E-02 -.162E+02 -.356E+02 -.286E+02 0.377E+02 0.136E+02 0.416E+02 -.214E+02 0.220E+02 -.131E+02 0.112E-02 0.142E-02 0.229E-02 0.333E+02 -.405E-05 -.527E+02 -.616E+02 -.127E-05 0.297E+02 0.283E+02 0.000E+00 0.230E+02 0.249E-02 0.386E-07 -.475E-02 -.333E+02 0.405E-05 0.527E+02 0.616E+02 0.127E-05 -.297E+02 -.283E+02 0.000E+00 -.230E+02 -.249E-02 -.386E-07 0.475E-02 -.736E+02 0.200E-05 -.376E+02 0.815E+02 0.406E-07 0.391E+02 -.789E+01 0.000E+00 -.147E+01 0.198E-03 -.135E-07 0.546E-03 0.736E+02 -.200E-05 0.376E+02 -.815E+02 -.406E-07 -.391E+02 0.789E+01 0.000E+00 0.147E+01 -.198E-03 0.135E-07 -.546E-03 0.314E+02 0.125E-06 -.942E+02 -.355E+02 0.457E-06 0.102E+03 0.405E+01 0.000E+00 -.746E+01 0.612E-04 0.287E-08 0.420E-04 -.314E+02 -.125E-06 0.942E+02 0.355E+02 -.457E-06 -.102E+03 -.405E+01 0.000E+00 0.746E+01 -.612E-04 -.286E-08 -.420E-04 -.532E+02 -.107E-06 -.391E+02 0.600E+02 0.367E-07 0.420E+02 -.677E+01 0.000E+00 -.280E+01 0.329E-03 0.624E-08 -.147E-03 0.532E+02 0.107E-06 0.391E+02 -.600E+02 -.367E-07 -.420E+02 0.677E+01 0.000E+00 0.280E+01 -.329E-03 -.624E-08 0.147E-03 0.482E+02 -.163E-07 -.900E+02 -.534E+02 0.150E-06 0.967E+02 0.520E+01 0.000E+00 -.666E+01 0.109E-03 0.332E-08 -.176E-03 -.482E+02 0.163E-07 0.900E+02 0.534E+02 -.150E-06 -.967E+02 -.520E+01 0.000E+00 0.666E+01 -.109E-03 -.332E-08 0.176E-03 -.360E+02 0.271E+02 -.492E+02 0.404E+02 -.291E+02 0.545E+02 -.440E+01 0.190E+01 -.522E+01 0.855E-05 -.369E-05 -.990E-04 0.360E+02 0.271E+02 0.492E+02 -.404E+02 -.291E+02 -.545E+02 0.440E+01 0.190E+01 0.522E+01 -.854E-05 -.367E-05 0.990E-04 0.360E+02 -.271E+02 0.492E+02 -.404E+02 0.291E+02 -.545E+02 0.440E+01 -.190E+01 0.522E+01 -.855E-05 0.369E-05 0.990E-04 -.360E+02 -.271E+02 -.492E+02 0.404E+02 0.291E+02 0.545E+02 -.440E+01 -.190E+01 -.522E+01 0.854E-05 0.367E-05 -.990E-04 0.418E+02 0.655E+02 0.190E+02 -.460E+02 -.717E+02 -.208E+02 0.419E+01 0.615E+01 0.181E+01 -.303E-03 -.330E-03 -.241E-03 -.418E+02 0.655E+02 -.190E+02 0.460E+02 -.717E+02 0.208E+02 -.419E+01 0.615E+01 -.181E+01 0.303E-03 -.330E-03 0.241E-03 -.418E+02 -.655E+02 -.190E+02 0.460E+02 0.717E+02 0.208E+02 -.419E+01 -.615E+01 -.181E+01 0.303E-03 0.330E-03 0.241E-03 0.418E+02 -.655E+02 0.190E+02 -.460E+02 0.717E+02 -.208E+02 0.419E+01 -.615E+01 0.181E+01 -.303E-03 0.330E-03 -.241E-03 -.629E+02 -.189E+02 0.460E+02 0.699E+02 0.187E+02 -.494E+02 -.699E+01 0.279E+00 0.347E+01 0.114E-04 -.184E-04 0.117E-03 0.629E+02 -.189E+02 -.460E+02 -.699E+02 0.187E+02 0.494E+02 0.699E+01 0.279E+00 -.347E+01 -.114E-04 -.184E-04 -.117E-03 0.629E+02 0.189E+02 -.460E+02 -.699E+02 -.187E+02 0.494E+02 0.699E+01 -.279E+00 -.347E+01 -.114E-04 0.184E-04 -.117E-03 -.629E+02 0.189E+02 0.460E+02 0.699E+02 -.187E+02 -.494E+02 -.699E+01 -.279E+00 0.347E+01 0.114E-04 0.184E-04 0.117E-03 -.177E+02 -.454E+02 -.243E+02 0.189E+02 0.490E+02 0.312E+02 -.114E+01 -.354E+01 -.693E+01 -.205E-04 -.270E-04 0.295E-03 0.177E+02 -.454E+02 0.243E+02 -.189E+02 0.490E+02 -.312E+02 0.114E+01 -.354E+01 0.693E+01 0.205E-04 -.270E-04 -.295E-03 0.177E+02 0.454E+02 0.243E+02 -.189E+02 -.490E+02 -.312E+02 0.114E+01 0.354E+01 0.693E+01 0.205E-04 0.270E-04 -.295E-03 -.177E+02 0.454E+02 -.243E+02 0.189E+02 -.490E+02 0.312E+02 -.114E+01 0.354E+01 -.693E+01 -.205E-04 0.270E-04 0.295E-03 -.524E+02 0.260E+02 0.660E+02 0.580E+02 -.263E+02 -.723E+02 -.557E+01 0.245E+00 0.628E+01 -.103E-03 -.104E-03 -.220E-03 0.524E+02 0.260E+02 -.660E+02 -.580E+02 -.263E+02 0.723E+02 0.557E+01 0.245E+00 -.628E+01 0.103E-03 -.104E-03 0.220E-03 0.524E+02 -.260E+02 -.660E+02 -.580E+02 0.263E+02 0.723E+02 0.557E+01 -.245E+00 -.628E+01 0.103E-03 0.104E-03 0.220E-03 -.524E+02 -.260E+02 0.660E+02 0.580E+02 0.263E+02 -.723E+02 -.557E+01 -.245E+00 0.628E+01 -.103E-03 0.104E-03 -.220E-03 -.322E+02 0.502E+02 -.232E+02 0.351E+02 -.542E+02 0.295E+02 -.283E+01 0.401E+01 -.630E+01 0.235E-03 -.289E-03 -.325E-03 0.322E+02 0.502E+02 0.232E+02 -.351E+02 -.542E+02 -.295E+02 0.283E+01 0.401E+01 0.630E+01 -.235E-03 -.289E-03 0.325E-03 0.322E+02 -.502E+02 0.232E+02 -.351E+02 0.542E+02 -.295E+02 0.283E+01 -.401E+01 0.630E+01 -.235E-03 0.289E-03 0.325E-03 -.322E+02 -.502E+02 -.232E+02 0.351E+02 0.542E+02 0.295E+02 -.283E+01 -.401E+01 -.630E+01 0.235E-03 0.289E-03 -.325E-03 -.270E+01 0.802E+02 -.284E+01 0.342E+01 -.879E+02 0.223E+01 -.747E+00 0.767E+01 0.606E+00 0.619E-04 0.194E-04 0.221E-03 0.270E+01 0.802E+02 0.284E+01 -.342E+01 -.879E+02 -.223E+01 0.747E+00 0.767E+01 -.606E+00 -.619E-04 0.194E-04 -.221E-03 0.270E+01 -.802E+02 0.284E+01 -.342E+01 0.879E+02 -.223E+01 0.747E+00 -.767E+01 -.606E+00 -.619E-04 -.194E-04 -.221E-03 -.270E+01 -.802E+02 -.284E+01 0.342E+01 0.879E+02 0.223E+01 -.747E+00 -.767E+01 0.606E+00 0.619E-04 -.194E-04 0.221E-03 0.467E+02 -.102E+02 0.215E+02 -.534E+02 0.120E+02 -.254E+02 0.676E+01 -.178E+01 0.383E+01 0.148E-03 -.177E-03 0.291E-03 -.467E+02 -.102E+02 -.215E+02 0.534E+02 0.120E+02 0.254E+02 -.676E+01 -.178E+01 -.383E+01 -.148E-03 -.177E-03 -.291E-03 -.467E+02 0.102E+02 -.215E+02 0.534E+02 -.120E+02 0.254E+02 -.676E+01 0.178E+01 -.383E+01 -.148E-03 0.177E-03 -.291E-03 0.467E+02 0.102E+02 0.215E+02 -.534E+02 -.120E+02 -.254E+02 0.676E+01 0.178E+01 0.383E+01 0.148E-03 0.177E-03 0.291E-03 -.597E+02 -.817E-06 0.158E+02 0.668E+02 -.130E-05 -.183E+02 -.709E+01 0.000E+00 0.248E+01 -.324E-03 0.121E-07 -.161E-03 0.597E+02 0.817E-06 -.158E+02 -.668E+02 0.130E-05 0.183E+02 0.709E+01 0.000E+00 -.248E+01 0.324E-03 -.121E-07 0.161E-03 0.132E+02 0.641E-07 -.804E+02 -.136E+02 -.119E-06 0.886E+02 0.415E+00 0.000E+00 -.816E+01 0.175E-03 0.102E-07 -.239E-03 -.132E+02 -.641E-07 0.804E+02 0.136E+02 0.119E-06 -.886E+02 -.415E+00 0.000E+00 0.816E+01 -.175E-03 -.102E-07 0.239E-03 ----------------------------------------------------------------------------------------------- 0.964E-10 0.116E-09 0.212E-09 0.131E-12 0.173E-12 -.711E-13 -.355E-14 0.115E-13 0.355E-14 -.844E-11 -.340E-10 -.430E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43529 -0.00000 3.86807 0.006971 0.000000 -0.002429 5.55297 -0.00000 5.50265 -0.006971 0.000000 0.002429 2.94143 -0.00000 8.91068 -0.003425 0.000000 0.002805 16.04684 -0.00000 0.46004 0.003425 0.000000 -0.002805 23.02201 4.93917 7.80840 0.003843 0.001090 -0.004165 15.87874 4.93917 1.34543 -0.003843 0.001090 0.004165 5.92250 3.09614 1.45388 -0.003843 -0.001090 0.004165 13.06577 3.09614 7.91685 0.003843 -0.001090 -0.004165 9.49413 -0.00000 4.68536 -0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51601 4.01766 4.73958 -0.000000 0.000000 -0.000000 14.47225 4.01766 4.63114 -0.000000 0.000000 -0.000000 19.71616 4.01966 2.14646 0.010279 -0.002360 -0.009150 19.18458 4.01966 7.00737 -0.010279 -0.002360 0.009150 9.22834 4.01565 7.11582 -0.010279 0.002360 0.009150 9.75992 4.01565 2.25490 0.010279 0.002360 -0.009150 21.34573 5.28051 4.72682 -0.010671 -0.016733 -0.011856 17.55501 5.28051 4.42701 0.010671 -0.016733 0.011856 7.59877 2.75480 4.53546 0.010671 0.016733 0.011856 11.38949 2.75480 4.83526 -0.010671 0.016733 -0.011856 17.05654 2.75497 9.27482 0.011383 0.005397 -0.020555 21.84420 2.75497 -0.12099 -0.011383 0.005397 0.020555 11.88796 5.28035 -0.01255 -0.011383 -0.005397 0.020555 7.10030 5.28035 9.38327 0.011383 -0.005397 -0.020555 3.89914 -0.00000 2.57668 -0.000022 0.000000 -0.000779 15.08912 -0.00000 6.79404 0.000022 0.000000 0.000779 2.27578 -0.00000 5.82616 -0.001458 0.000000 0.000868 16.71248 -0.00000 3.54456 0.001458 0.000000 -0.000868 23.43542 6.24320 1.01885 -0.002257 0.002386 -0.011231 15.46532 6.24320 8.13498 0.002257 0.002386 0.011231 5.50908 1.79211 8.24342 0.002257 -0.002386 0.011231 13.47918 1.79211 1.12730 -0.002257 -0.002386 -0.011231 20.45510 3.86566 8.59470 -0.000835 0.004448 -0.004120 18.44564 3.86566 0.55913 0.000835 0.004448 0.004120 8.48940 4.16966 0.66758 0.000835 -0.004448 0.004120 10.49886 4.16966 8.70314 -0.000835 -0.004448 -0.004120 20.93428 4.17289 3.83455 0.006209 0.016375 0.019265 17.96646 4.17289 5.31928 -0.006209 0.016375 -0.019265 8.01022 3.86242 5.42772 -0.006209 -0.016375 -0.019265 10.97804 3.86242 3.94300 0.006209 -0.016375 0.019265 20.76756 5.09445 6.07273 0.010814 0.004551 -0.016442 18.13318 5.09445 3.08110 -0.010814 0.004551 0.016442 8.17694 2.94086 3.18955 -0.010814 -0.004551 0.016442 10.81132 2.94086 6.18117 0.010814 -0.004551 -0.016442 20.90138 6.59519 4.14000 0.000300 0.001484 0.001627 17.99936 6.59519 5.01383 -0.000300 0.001484 -0.001627 8.04312 1.44012 5.12227 -0.000300 -0.001484 -0.001627 10.94514 1.44012 4.24845 0.000300 -0.001484 0.001627 20.40403 1.45354 8.89302 0.000061 -0.012627 0.006745 18.49671 1.45354 0.26081 -0.000061 -0.012627 -0.006745 8.54047 6.58177 0.36926 -0.000061 0.012627 -0.006745 10.44779 6.58177 9.00146 0.000061 0.012627 0.006745 21.30755 2.95728 1.25757 0.014129 0.000377 -0.018281 17.59319 2.95728 7.89626 -0.014129 0.000377 0.018281 7.63695 5.07804 8.00471 -0.014129 -0.000377 0.018281 11.35131 5.07804 1.36602 0.014129 -0.000377 -0.018281 22.83328 5.34959 4.82609 -0.016469 -0.000047 0.002456 16.06747 5.34959 4.32774 0.016469 -0.000047 -0.002456 6.11123 2.68572 4.43619 0.016469 0.000047 -0.002456 12.87704 2.68572 4.93453 -0.016469 0.000047 0.002456 3.40220 2.70085 0.11500 -0.004396 0.000233 0.005886 15.58606 2.70085 9.25573 0.004396 0.000233 -0.005886 25.54230 5.33446 9.14728 0.004396 -0.000233 -0.005886 13.35844 5.33446 0.00655 -0.004396 -0.000233 0.005886 0.72443 -0.00000 1.94317 0.011983 0.000000 0.004071 18.26383 -0.00000 7.42755 -0.011983 0.000000 -0.004071 10.01819 -0.00000 6.65035 0.000246 0.000000 -0.009053 8.97007 -0.00000 2.72037 -0.000246 0.000000 0.009053 3.66535 2.74866 6.13745 -0.023206 0.023409 -0.031631 15.32291 2.74866 3.23328 0.023206 0.023409 0.031631 25.27915 5.28665 3.12483 0.023206 -0.023409 0.031631 13.62159 5.28665 6.02900 -0.023206 -0.023409 -0.031631 20.44322 5.84617 1.49811 -0.002696 -0.011312 -0.014591 18.45752 5.84617 7.65572 0.002696 -0.011312 0.014591 8.50128 2.18914 7.76416 0.002696 0.011312 0.014591 10.48698 2.18914 1.60656 -0.002696 0.011312 -0.014591 19.86091 2.20528 6.23304 -0.003520 0.020957 -0.005551 19.03983 2.20528 2.92079 0.003520 0.020957 0.005551 9.08359 5.83003 3.02923 0.003520 -0.020957 0.005551 9.90467 5.83003 6.34149 -0.003520 -0.020957 -0.005551 3.61022 2.99848 3.20494 -0.017400 -0.001983 -0.009243 15.37804 2.99848 6.16578 0.017400 -0.001983 0.009243 25.33428 5.03683 6.05734 0.017400 0.001983 0.009243 13.56646 5.03683 3.09649 -0.017400 0.001983 -0.009243 12.30094 -0.00000 7.91330 -0.002520 0.000000 -0.000925 6.68732 -0.00000 1.45743 0.002520 0.000000 0.000925 1.68778 -0.00000 2.13952 -0.001648 0.000000 -0.008809 17.30048 -0.00000 7.23120 0.001648 0.000000 0.008809 0.27170 -0.00000 2.80258 -0.006213 0.000000 0.007659 18.71656 -0.00000 6.56814 0.006213 0.000000 -0.007659 10.93627 -0.00000 7.04700 -0.007716 0.000000 -0.019854 8.05199 -0.00000 2.32372 0.007716 0.000000 0.019854 9.42468 -0.00000 7.41939 -0.004793 0.000000 0.005608 9.56358 -0.00000 1.95133 0.004793 0.000000 -0.005608 4.28467 2.45718 6.87312 0.019943 -0.019882 0.021488 14.70359 2.45718 2.49760 -0.019943 -0.019882 -0.021488 24.65983 5.57813 2.38915 -0.019943 0.019882 -0.021488 14.24091 5.57813 6.76468 0.019943 0.019882 0.021488 3.13562 1.94076 5.91289 -0.001012 -0.013573 0.001874 15.85264 1.94076 3.45783 0.001012 -0.013573 -0.001874 25.80888 6.09456 3.34939 0.001012 0.013573 -0.001874 13.09186 6.09456 5.80444 -0.001012 0.013573 0.001874 21.34015 5.81376 1.08071 -0.008811 0.001579 0.002163 17.56059 5.81376 8.07312 0.008811 0.001579 -0.002163 7.60435 2.22155 8.18157 0.008811 -0.001579 -0.002163 11.38391 2.22155 1.18916 -0.008811 -0.001579 0.002163 20.60916 6.28729 2.36666 0.006846 0.007061 0.000870 18.29159 6.28729 6.78717 -0.006846 0.007061 -0.000870 8.33535 1.74802 6.89562 -0.006846 -0.007061 -0.000870 10.65292 1.74802 2.47510 0.006846 -0.007061 0.000870 20.52506 2.17268 5.52039 -0.001567 -0.000065 -0.005813 18.37568 2.17268 3.63344 0.001567 -0.000065 0.005813 8.41944 5.86263 3.74189 0.001567 0.000065 0.005813 10.56882 5.86263 5.62883 -0.001567 0.000065 -0.005813 20.23374 1.70838 6.99937 0.002220 -0.003488 -0.011631 18.66700 1.70838 2.15445 -0.002220 -0.003488 0.011631 8.71076 6.32693 2.26290 -0.002220 0.003488 0.011631 10.27750 6.32693 7.10782 0.002220 0.003488 -0.011631 3.69721 2.01624 3.12134 0.001278 -0.000227 0.005277 15.29105 2.01624 6.24939 -0.001278 -0.000227 -0.005277 25.24729 6.01907 6.14094 -0.001278 0.000227 -0.005277 13.65345 6.01907 3.01289 0.001278 0.000227 0.005277 22.68339 3.20633 2.51126 0.012116 0.004480 0.007172 16.21736 3.20633 6.64257 -0.012116 0.004480 -0.007172 6.26112 4.82898 6.75102 -0.012116 -0.004480 -0.007172 12.72715 4.82898 2.61970 0.012116 -0.004480 0.007172 13.24694 -0.00000 7.61425 0.020604 0.000000 -0.020127 5.74133 -0.00000 1.75648 -0.020604 0.000000 0.020127 12.27882 -0.00000 8.89339 -0.006208 0.000000 0.023017 6.70944 -0.00000 0.47733 0.006208 0.000000 -0.023017 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8544418530 eV energy without entropy= -689.8544418529 energy(sigma->0) = -689.85444185 d Force = 0.2974621E-03[ 0.202E-03, 0.393E-03] d Energy = 0.3993741E-03-0.102E-03 d Force = 0.1438216E+01[ 0.144E+01, 0.144E+01] d Ewald = 0.9954871E+00 0.443E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2050068E-02 (-0.1696751E+00) number of electron 559.9999999 magnetization augmentation part 35.0853017 magnetization free energy = -0.677553616645E+03 energy without entropy= -0.677553616645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.3293572E-02 (-0.3761354E-02) number of electron 559.9999999 magnetization augmentation part 35.0815694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8699 0.8699 free energy = -0.677556910216E+03 energy without entropy= -0.677556910216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2335295E-03 (-0.6405113E-04) number of electron 559.9999999 magnetization augmentation part 35.0803308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4768 1.0243 1.9293 free energy = -0.677556676687E+03 energy without entropy= -0.677556676687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9411288E-04 (-0.6315082E-04) number of electron 559.9999999 magnetization augmentation part 35.0805082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 2.1810 0.9824 0.9824 free energy = -0.677556582574E+03 energy without entropy= -0.677556582574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2357658E-05 (-0.1081051E-04) number of electron 559.9999999 magnetization augmentation part 35.0808511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3482 2.3862 1.0920 1.0920 0.8225 free energy = -0.677556584931E+03 energy without entropy= -0.677556584931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) : 0.9439100E-06 (-0.2020925E-05) number of electron 559.9999999 magnetization augmentation part 35.0808511 magnetization free energy = -0.677556583988E+03 energy without entropy= -0.677556583988E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5380 2 -35.5380 3 -35.1568 4 -35.1568 5 -35.0903 6 -35.0903 7 -35.0903 8 -35.0903 9 -39.1827 10 -39.2151 11 -39.0924 12 -39.0924 13 -39.0800 14 -39.0800 15 -39.0800 16 -39.0800 17 -95.1683 18 -95.1683 19 -95.1683 20 -95.1683 21 -94.8721 22 -94.8721 23 -94.8721 24 -94.8721 25 -93.8935 26 -93.8935 27 -93.3490 28 -93.3490 29 -93.2601 30 -93.2601 31 -93.2601 32 -93.2601 33 -74.4335 34 -74.4335 35 -74.4335 36 -74.4335 37 -74.6593 38 -74.6593 39 -74.6593 40 -74.6593 41 -74.6483 42 -74.6483 43 -74.6483 44 -74.6483 45 -74.8498 46 -74.8498 47 -74.8498 48 -74.8498 49 -74.6094 50 -74.6094 51 -74.6094 52 -74.6094 53 -74.5248 54 -74.5248 55 -74.5248 56 -74.5248 57 -74.7404 58 -74.7404 59 -74.7404 60 -74.7404 61 -74.2040 62 -74.2040 63 -74.2040 64 -74.2040 65 -75.2499 66 -75.2499 67 -74.9227 68 -74.9227 69 -75.1368 70 -75.1368 71 -75.1368 72 -75.1368 73 -74.8725 74 -74.8725 75 -74.8725 76 -74.8725 77 -75.3721 78 -75.3721 79 -75.3721 80 -75.3721 81 -75.1601 82 -75.1601 83 -75.1601 84 -75.1601 85 -75.1258 86 -75.1258 87 -38.7680 88 -38.7680 89 -39.1610 90 -39.1610 91 -38.0619 92 -38.0619 93 -39.0009 94 -39.0009 95 -38.3009 96 -38.3009 97 -38.3009 98 -38.3009 99 -38.6036 100 -38.6036 101 -38.6036 102 -38.6036 103 -38.2550 104 -38.2550 105 -38.2550 106 -38.2550 107 -38.5249 108 -38.5249 109 -38.5249 110 -38.5249 111 -39.1351 112 -39.1352 113 -39.1351 114 -39.1352 115 -38.8308 116 -38.8309 117 -38.8308 118 -38.8309 119 -38.6416 120 -38.6416 121 -38.6416 122 -38.6416 123 -38.4929 124 -38.4929 125 -38.4929 126 -38.4929 127 -38.6333 128 -38.6333 129 -38.8044 130 -38.8044 E-fermi : -0.1710 XC(G=0): -8.5153 alpha+bet : -7.6869 Fermi energy: -0.1710256987 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2542 2.00000 2 -28.2542 2.00000 3 -27.8910 2.00000 4 -27.8910 2.00000 5 -27.8190 2.00000 6 -27.8190 2.00000 7 -27.8130 2.00000 8 -27.8130 2.00000 9 -23.5783 2.00000 10 -23.5697 2.00000 11 -23.5122 2.00000 12 -23.5094 2.00000 13 -23.2656 2.00000 14 -23.2600 2.00000 15 -23.2061 2.00000 16 -23.2017 2.00000 17 -20.1363 2.00000 18 -20.1106 2.00000 19 -20.0768 2.00000 20 -20.0520 2.00000 21 -19.9745 2.00000 22 -19.9559 2.00000 23 -19.9281 2.00000 24 -19.9238 2.00000 25 -19.8909 2.00000 26 -19.8707 2.00000 27 -19.8253 2.00000 28 -19.8233 2.00000 29 -19.7537 2.00000 30 -19.7504 2.00000 31 -19.7170 2.00000 32 -19.7045 2.00000 33 -19.7006 2.00000 34 -19.6927 2.00000 35 -19.6790 2.00000 36 -19.6615 2.00000 37 -19.4444 2.00000 38 -19.4167 2.00000 39 -19.3981 2.00000 40 -19.3940 2.00000 41 -19.3447 2.00000 42 -19.3429 2.00000 43 -19.3206 2.00000 44 -19.3170 2.00000 45 -19.2983 2.00000 46 -19.2976 2.00000 47 -19.2547 2.00000 48 -19.2460 2.00000 49 -19.2225 2.00000 50 -19.1833 2.00000 51 -19.1153 2.00000 52 -19.0872 2.00000 53 -19.0809 2.00000 54 -19.0765 2.00000 55 -19.0305 2.00000 56 -19.0250 2.00000 57 -19.0227 2.00000 58 -19.0137 2.00000 59 -18.9818 2.00000 60 -18.9631 2.00000 61 -18.9264 2.00000 62 -18.9033 2.00000 63 -13.5425 2.00000 64 -13.5412 2.00000 65 -13.0078 2.00000 66 -13.0029 2.00000 67 -12.9300 2.00000 68 -12.9279 2.00000 69 -12.8735 2.00000 70 -12.8707 2.00000 71 -11.7549 2.00000 72 -11.7530 2.00000 73 -11.7530 2.00000 74 -11.7529 2.00000 75 -11.7286 2.00000 76 -11.7284 2.00000 77 -11.4270 2.00000 78 -11.4208 2.00000 79 -11.4027 2.00000 80 -11.3982 2.00000 81 -11.3916 2.00000 82 -11.3914 2.00000 83 -11.3821 2.00000 84 -11.3783 2.00000 85 -11.3588 2.00000 86 -11.3577 2.00000 87 -11.3324 2.00000 88 -11.3280 2.00000 89 -11.3056 2.00000 90 -11.3028 2.00000 91 -11.3028 2.00000 92 -11.3002 2.00000 93 -11.2916 2.00000 94 -11.2889 2.00000 95 -9.6319 2.00000 96 -9.4633 2.00000 97 -9.4234 2.00000 98 -9.2604 2.00000 99 -9.2579 2.00000 100 -9.0253 2.00000 101 -9.0153 2.00000 102 -8.8662 2.00000 103 -8.1833 2.00000 104 -8.0528 2.00000 105 -7.9767 2.00000 106 -7.9031 2.00000 107 -7.8964 2.00000 108 -7.8659 2.00000 109 -7.8207 2.00000 110 -7.7962 2.00000 111 -7.7829 2.00000 112 -7.6925 2.00000 113 -7.6675 2.00000 114 -7.6516 2.00000 115 -7.6512 2.00000 116 -7.6203 2.00000 117 -7.5739 2.00000 118 -7.5398 2.00000 119 -7.5063 2.00000 120 -7.4957 2.00000 121 -7.4329 2.00000 122 -7.3488 2.00000 123 -7.3482 2.00000 124 -7.2401 2.00000 125 -7.1566 2.00000 126 -7.1546 2.00000 127 -7.1238 2.00000 128 -7.0402 2.00000 129 -6.9459 2.00000 130 -6.9009 2.00000 131 -6.8116 2.00000 132 -6.8049 2.00000 133 -6.7702 2.00000 134 -6.7478 2.00000 135 -6.7021 2.00000 136 -6.6683 2.00000 137 -6.5494 2.00000 138 -6.5434 2.00000 139 -6.5419 2.00000 140 -6.4201 2.00000 141 -6.3984 2.00000 142 -6.3925 2.00000 143 -6.2722 2.00000 144 -6.2647 2.00000 145 -6.1077 2.00000 146 -6.1035 2.00000 147 -5.9194 2.00000 148 -5.8794 2.00000 149 -5.5356 2.00000 150 -5.5000 2.00000 151 -5.3663 2.00000 152 -5.3482 2.00000 153 -5.1375 2.00000 154 -5.0778 2.00000 155 -5.0703 2.00000 156 -5.0148 2.00000 157 -5.0102 2.00000 158 -4.8476 2.00000 159 -4.7494 2.00000 160 -4.7326 2.00000 161 -4.7306 2.00000 162 -4.6244 2.00000 163 -4.6114 2.00000 164 -4.5723 2.00000 165 -4.5075 2.00000 166 -4.4826 2.00000 167 -4.3249 2.00000 168 -4.3090 2.00000 169 -3.9820 2.00000 170 -3.8877 2.00000 171 -3.8545 2.00000 172 -3.8226 2.00000 173 -3.7865 2.00000 174 -3.7616 2.00000 175 -3.6840 2.00000 176 -3.6581 2.00000 177 -3.6350 2.00000 178 -3.6038 2.00000 179 -3.5670 2.00000 180 -3.5187 2.00000 181 -3.4269 2.00000 182 -3.4143 2.00000 183 -3.4117 2.00000 184 -3.4024 2.00000 185 -3.3665 2.00000 186 -3.3452 2.00000 187 -3.3248 2.00000 188 -3.2913 2.00000 189 -3.2849 2.00000 190 -3.2614 2.00000 191 -3.2075 2.00000 192 -3.1599 2.00000 193 -3.1426 2.00000 194 -3.1219 2.00000 195 -3.0810 2.00000 196 -3.0097 2.00000 197 -2.9966 2.00000 198 -2.9891 2.00000 199 -2.9644 2.00000 200 -2.9155 2.00000 201 -2.8965 2.00000 202 -2.8315 2.00000 203 -2.7628 2.00000 204 -2.7586 2.00000 205 -2.7452 2.00000 206 -2.7128 2.00000 207 -2.6983 2.00000 208 -2.6838 2.00000 209 -2.5667 2.00000 210 -2.5522 2.00000 211 -2.4689 2.00000 212 -2.4406 2.00000 213 -2.4317 2.00000 214 -2.4249 2.00000 215 -2.3738 2.00000 216 -2.3577 2.00000 217 -2.3522 2.00000 218 -2.2864 2.00000 219 -2.2688 2.00000 220 -2.1995 2.00000 221 -2.1207 2.00000 222 -2.1022 2.00000 223 -2.1006 2.00000 224 -1.9715 2.00000 225 -1.9705 2.00000 226 -1.9560 2.00000 227 -1.9338 2.00000 228 -1.9277 2.00000 229 -1.7172 2.00000 230 -1.7114 2.00000 231 -1.7099 2.00000 232 -1.6878 2.00000 233 -1.6556 2.00000 234 -1.6511 2.00000 235 -1.6032 2.00000 236 -1.5617 2.00000 237 -1.4601 2.00000 238 -1.4596 2.00000 239 -1.4547 2.00000 240 -1.3817 2.00000 241 -1.3498 2.00000 242 -1.3439 2.00000 243 -1.3350 2.00000 244 -1.3317 2.00000 245 -1.2969 2.00000 246 -1.2527 2.00000 247 -1.2503 2.00000 248 -1.2275 2.00000 249 -1.2244 2.00000 250 -1.2059 2.00000 251 -1.1683 2.00000 252 -1.1381 2.00000 253 -1.1261 2.00000 254 -1.1100 2.00000 255 -1.1005 2.00000 256 -1.0895 2.00000 257 -1.0714 2.00000 258 -1.0606 2.00000 259 -1.0378 2.00000 260 -1.0343 2.00000 261 -1.0173 2.00000 262 -1.0150 2.00000 263 -1.0128 2.00000 264 -1.0070 2.00000 265 -0.9921 2.00000 266 -0.9767 2.00000 267 -0.9294 2.00000 268 -0.9234 2.00000 269 -0.8992 2.00000 270 -0.8750 2.00000 271 -0.8370 2.00000 272 -0.8356 2.00000 273 -0.8305 2.00000 274 -0.8003 2.00000 275 -0.7267 2.00000 276 -0.7238 2.00000 277 -0.7221 2.00000 278 -0.7213 2.00000 279 -0.5255 2.00000 280 -0.5154 2.00000 281 4.4168 0.00000 282 5.5516 0.00000 283 5.7274 0.00000 284 6.0295 0.00000 285 6.1476 0.00000 286 6.3120 0.00000 287 6.3776 0.00000 288 6.4415 0.00000 289 6.5846 0.00000 290 6.6742 0.00000 291 6.7941 0.00000 292 6.8732 0.00000 293 6.9483 0.00000 294 6.9643 0.00000 295 7.1064 0.00000 296 7.1391 0.00000 297 7.1598 0.00000 298 7.2083 0.00000 299 7.3666 0.00000 300 7.4383 0.00000 301 7.4430 0.00000 302 7.4530 0.00000 303 7.5292 0.00000 304 7.5332 0.00000 305 7.5527 0.00000 306 7.5876 0.00000 307 7.5903 0.00000 308 7.6812 0.00000 309 7.7262 0.00000 310 7.7451 0.00000 311 7.7808 0.00000 312 7.7863 0.00000 313 7.8031 0.00000 314 7.8892 0.00000 315 7.8976 0.00000 316 7.8994 0.00000 317 7.9497 0.00000 318 7.9572 0.00000 319 7.9864 0.00000 320 8.0178 0.00000 321 8.0314 0.00000 322 8.0744 0.00000 323 8.1025 0.00000 324 8.1751 0.00000 325 8.2153 0.00000 326 8.2166 0.00000 327 8.2229 0.00000 328 8.2424 0.00000 329 8.3239 0.00000 330 8.3574 0.00000 331 8.4053 0.00000 332 8.4482 0.00000 333 8.4554 0.00000 334 8.4679 0.00000 335 8.4795 0.00000 336 8.5364 0.00000 337 8.5516 0.00000 338 8.5637 0.00000 339 8.6633 0.00000 340 8.6879 0.00000 341 8.6886 0.00000 342 8.7181 0.00000 343 8.7272 0.00000 344 8.7490 0.00000 345 8.7761 0.00000 346 8.8150 0.00000 347 8.8528 0.00000 348 8.8940 0.00000 349 8.9092 0.00000 350 8.9925 0.00000 351 8.9932 0.00000 352 9.0017 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2542 2.00000 2 -28.2542 2.00000 3 -27.8910 2.00000 4 -27.8910 2.00000 5 -27.8190 2.00000 6 -27.8190 2.00000 7 -27.8130 2.00000 8 -27.8130 2.00000 9 -23.5776 2.00000 10 -23.5704 2.00000 11 -23.5130 2.00000 12 -23.5086 2.00000 13 -23.2660 2.00000 14 -23.2596 2.00000 15 -23.2057 2.00000 16 -23.2021 2.00000 17 -20.1362 2.00000 18 -20.1101 2.00000 19 -20.0770 2.00000 20 -20.0529 2.00000 21 -19.9732 2.00000 22 -19.9550 2.00000 23 -19.9271 2.00000 24 -19.9259 2.00000 25 -19.8913 2.00000 26 -19.8706 2.00000 27 -19.8250 2.00000 28 -19.8243 2.00000 29 -19.7521 2.00000 30 -19.7517 2.00000 31 -19.7203 2.00000 32 -19.7049 2.00000 33 -19.6971 2.00000 34 -19.6892 2.00000 35 -19.6828 2.00000 36 -19.6609 2.00000 37 -19.4424 2.00000 38 -19.4169 2.00000 39 -19.4000 2.00000 40 -19.3947 2.00000 41 -19.3486 2.00000 42 -19.3395 2.00000 43 -19.3195 2.00000 44 -19.3183 2.00000 45 -19.2985 2.00000 46 -19.2953 2.00000 47 -19.2612 2.00000 48 -19.2421 2.00000 49 -19.2159 2.00000 50 -19.1882 2.00000 51 -19.1145 2.00000 52 -19.0873 2.00000 53 -19.0808 2.00000 54 -19.0774 2.00000 55 -19.0310 2.00000 56 -19.0246 2.00000 57 -19.0228 2.00000 58 -19.0130 2.00000 59 -18.9819 2.00000 60 -18.9629 2.00000 61 -18.9264 2.00000 62 -18.9035 2.00000 63 -13.5418 2.00000 64 -13.5418 2.00000 65 -13.0057 2.00000 66 -13.0051 2.00000 67 -12.9292 2.00000 68 -12.9288 2.00000 69 -12.8721 2.00000 70 -12.8717 2.00000 71 -11.7543 2.00000 72 -11.7538 2.00000 73 -11.7531 2.00000 74 -11.7528 2.00000 75 -11.7285 2.00000 76 -11.7284 2.00000 77 -11.4246 2.00000 78 -11.4244 2.00000 79 -11.4010 2.00000 80 -11.4008 2.00000 81 -11.3890 2.00000 82 -11.3886 2.00000 83 -11.3826 2.00000 84 -11.3819 2.00000 85 -11.3580 2.00000 86 -11.3580 2.00000 87 -11.3301 2.00000 88 -11.3300 2.00000 89 -11.3043 2.00000 90 -11.3039 2.00000 91 -11.3022 2.00000 92 -11.3019 2.00000 93 -11.2900 2.00000 94 -11.2900 2.00000 95 -9.6211 2.00000 96 -9.4903 2.00000 97 -9.4103 2.00000 98 -9.2913 2.00000 99 -9.2007 2.00000 100 -9.0742 2.00000 101 -8.9874 2.00000 102 -8.8703 2.00000 103 -8.1746 2.00000 104 -8.0545 2.00000 105 -8.0060 2.00000 106 -7.9022 2.00000 107 -7.8777 2.00000 108 -7.8632 2.00000 109 -7.8148 2.00000 110 -7.8122 2.00000 111 -7.7416 2.00000 112 -7.7391 2.00000 113 -7.6557 2.00000 114 -7.6511 2.00000 115 -7.6267 2.00000 116 -7.6185 2.00000 117 -7.5639 2.00000 118 -7.5599 2.00000 119 -7.5059 2.00000 120 -7.4979 2.00000 121 -7.4218 2.00000 122 -7.3645 2.00000 123 -7.3126 2.00000 124 -7.2535 2.00000 125 -7.1731 2.00000 126 -7.1497 2.00000 127 -7.1284 2.00000 128 -7.1215 2.00000 129 -6.8916 2.00000 130 -6.8740 2.00000 131 -6.8338 2.00000 132 -6.8051 2.00000 133 -6.7637 2.00000 134 -6.7143 2.00000 135 -6.7019 2.00000 136 -6.6658 2.00000 137 -6.5924 2.00000 138 -6.5496 2.00000 139 -6.5261 2.00000 140 -6.4167 2.00000 141 -6.4059 2.00000 142 -6.3905 2.00000 143 -6.2684 2.00000 144 -6.2663 2.00000 145 -6.1141 2.00000 146 -6.0951 2.00000 147 -5.9116 2.00000 148 -5.8877 2.00000 149 -5.5244 2.00000 150 -5.5075 2.00000 151 -5.3859 2.00000 152 -5.3448 2.00000 153 -5.1128 2.00000 154 -5.0990 2.00000 155 -5.0700 2.00000 156 -5.0209 2.00000 157 -4.9370 2.00000 158 -4.9052 2.00000 159 -4.7542 2.00000 160 -4.7478 2.00000 161 -4.6663 2.00000 162 -4.6440 2.00000 163 -4.6046 2.00000 164 -4.5868 2.00000 165 -4.5087 2.00000 166 -4.4992 2.00000 167 -4.3325 2.00000 168 -4.3054 2.00000 169 -3.9922 2.00000 170 -3.9009 2.00000 171 -3.8347 2.00000 172 -3.8193 2.00000 173 -3.7822 2.00000 174 -3.7582 2.00000 175 -3.6994 2.00000 176 -3.6928 2.00000 177 -3.6019 2.00000 178 -3.5988 2.00000 179 -3.5735 2.00000 180 -3.5388 2.00000 181 -3.4201 2.00000 182 -3.4192 2.00000 183 -3.3980 2.00000 184 -3.3875 2.00000 185 -3.3482 2.00000 186 -3.3453 2.00000 187 -3.3244 2.00000 188 -3.3161 2.00000 189 -3.2760 2.00000 190 -3.2588 2.00000 191 -3.2161 2.00000 192 -3.1435 2.00000 193 -3.1348 2.00000 194 -3.1103 2.00000 195 -3.0825 2.00000 196 -3.0417 2.00000 197 -3.0393 2.00000 198 -2.9918 2.00000 199 -2.9446 2.00000 200 -2.8905 2.00000 201 -2.8669 2.00000 202 -2.8538 2.00000 203 -2.7522 2.00000 204 -2.7522 2.00000 205 -2.7315 2.00000 206 -2.7176 2.00000 207 -2.7043 2.00000 208 -2.6888 2.00000 209 -2.5762 2.00000 210 -2.5451 2.00000 211 -2.4588 2.00000 212 -2.4564 2.00000 213 -2.4104 2.00000 214 -2.4086 2.00000 215 -2.3684 2.00000 216 -2.3664 2.00000 217 -2.3611 2.00000 218 -2.3223 2.00000 219 -2.2761 2.00000 220 -2.1789 2.00000 221 -2.1186 2.00000 222 -2.1085 2.00000 223 -2.0902 2.00000 224 -1.9803 2.00000 225 -1.9752 2.00000 226 -1.9471 2.00000 227 -1.9467 2.00000 228 -1.9296 2.00000 229 -1.7117 2.00000 230 -1.7094 2.00000 231 -1.6985 2.00000 232 -1.6798 2.00000 233 -1.6724 2.00000 234 -1.6307 2.00000 235 -1.5858 2.00000 236 -1.5826 2.00000 237 -1.4765 2.00000 238 -1.4741 2.00000 239 -1.4395 2.00000 240 -1.3716 2.00000 241 -1.3714 2.00000 242 -1.3490 2.00000 243 -1.3200 2.00000 244 -1.3188 2.00000 245 -1.2885 2.00000 246 -1.2678 2.00000 247 -1.2532 2.00000 248 -1.2451 2.00000 249 -1.2178 2.00000 250 -1.1872 2.00000 251 -1.1764 2.00000 252 -1.1402 2.00000 253 -1.1339 2.00000 254 -1.1332 2.00000 255 -1.0991 2.00000 256 -1.0935 2.00000 257 -1.0864 2.00000 258 -1.0450 2.00000 259 -1.0373 2.00000 260 -1.0269 2.00000 261 -1.0151 2.00000 262 -1.0042 2.00000 263 -0.9973 2.00000 264 -0.9942 2.00000 265 -0.9699 2.00000 266 -0.9570 2.00000 267 -0.9472 2.00000 268 -0.9303 2.00000 269 -0.9116 2.00000 270 -0.8876 2.00000 271 -0.8669 2.00000 272 -0.8349 2.00000 273 -0.8339 2.00000 274 -0.7963 2.00000 275 -0.7417 2.00000 276 -0.7339 2.00000 277 -0.7216 2.00000 278 -0.6738 2.00000 279 -0.5345 2.00000 280 -0.5233 2.00000 281 4.7643 0.00000 282 4.9296 0.00000 283 5.8430 0.00000 284 5.9113 0.00000 285 6.1776 0.00000 286 6.3630 0.00000 287 6.3896 0.00000 288 6.5047 0.00000 289 6.6429 0.00000 290 6.7654 0.00000 291 6.8730 0.00000 292 6.9689 0.00000 293 7.0086 0.00000 294 7.0343 0.00000 295 7.0535 0.00000 296 7.1832 0.00000 297 7.1884 0.00000 298 7.2925 0.00000 299 7.3055 0.00000 300 7.3193 0.00000 301 7.3876 0.00000 302 7.3992 0.00000 303 7.4982 0.00000 304 7.5564 0.00000 305 7.5678 0.00000 306 7.6016 0.00000 307 7.6439 0.00000 308 7.6520 0.00000 309 7.6686 0.00000 310 7.7239 0.00000 311 7.7478 0.00000 312 7.7658 0.00000 313 7.7909 0.00000 314 7.8108 0.00000 315 7.8404 0.00000 316 7.8942 0.00000 317 7.9162 0.00000 318 7.9595 0.00000 319 7.9965 0.00000 320 8.0193 0.00000 321 8.0473 0.00000 322 8.0985 0.00000 323 8.1057 0.00000 324 8.1578 0.00000 325 8.2206 0.00000 326 8.2221 0.00000 327 8.2433 0.00000 328 8.2635 0.00000 329 8.3191 0.00000 330 8.3263 0.00000 331 8.3448 0.00000 332 8.3951 0.00000 333 8.4329 0.00000 334 8.4764 0.00000 335 8.5090 0.00000 336 8.5602 0.00000 337 8.5659 0.00000 338 8.6024 0.00000 339 8.6311 0.00000 340 8.6957 0.00000 341 8.7100 0.00000 342 8.7115 0.00000 343 8.7232 0.00000 344 8.7607 0.00000 345 8.7765 0.00000 346 8.8116 0.00000 347 8.8852 0.00000 348 8.9121 0.00000 349 8.9215 0.00000 350 8.9551 0.00000 351 8.9737 0.00000 352 9.0168 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2542 2.00000 2 -28.2542 2.00000 3 -27.8910 2.00000 4 -27.8910 2.00000 5 -27.8190 2.00000 6 -27.8190 2.00000 7 -27.8130 2.00000 8 -27.8130 2.00000 9 -23.5768 2.00000 10 -23.5711 2.00000 11 -23.5138 2.00000 12 -23.5078 2.00000 13 -23.2664 2.00000 14 -23.2592 2.00000 15 -23.2052 2.00000 16 -23.2025 2.00000 17 -20.1365 2.00000 18 -20.1103 2.00000 19 -20.0766 2.00000 20 -20.0523 2.00000 21 -19.9721 2.00000 22 -19.9557 2.00000 23 -19.9277 2.00000 24 -19.9260 2.00000 25 -19.8918 2.00000 26 -19.8699 2.00000 27 -19.8270 2.00000 28 -19.8230 2.00000 29 -19.7532 2.00000 30 -19.7503 2.00000 31 -19.7226 2.00000 32 -19.7048 2.00000 33 -19.6913 2.00000 34 -19.6882 2.00000 35 -19.6879 2.00000 36 -19.6602 2.00000 37 -19.4405 2.00000 38 -19.4170 2.00000 39 -19.4017 2.00000 40 -19.3950 2.00000 41 -19.3529 2.00000 42 -19.3365 2.00000 43 -19.3204 2.00000 44 -19.3161 2.00000 45 -19.2989 2.00000 46 -19.2939 2.00000 47 -19.2673 2.00000 48 -19.2351 2.00000 49 -19.2119 2.00000 50 -19.1937 2.00000 51 -19.1152 2.00000 52 -19.0871 2.00000 53 -19.0809 2.00000 54 -19.0772 2.00000 55 -19.0315 2.00000 56 -19.0245 2.00000 57 -19.0228 2.00000 58 -19.0122 2.00000 59 -18.9821 2.00000 60 -18.9628 2.00000 61 -18.9264 2.00000 62 -18.9037 2.00000 63 -13.5424 2.00000 64 -13.5412 2.00000 65 -13.0075 2.00000 66 -13.0033 2.00000 67 -12.9296 2.00000 68 -12.9281 2.00000 69 -12.8738 2.00000 70 -12.8702 2.00000 71 -11.7542 2.00000 72 -11.7537 2.00000 73 -11.7535 2.00000 74 -11.7527 2.00000 75 -11.7286 2.00000 76 -11.7283 2.00000 77 -11.4267 2.00000 78 -11.4211 2.00000 79 -11.4030 2.00000 80 -11.3978 2.00000 81 -11.3920 2.00000 82 -11.3910 2.00000 83 -11.3816 2.00000 84 -11.3792 2.00000 85 -11.3585 2.00000 86 -11.3585 2.00000 87 -11.3325 2.00000 88 -11.3278 2.00000 89 -11.3060 2.00000 90 -11.3036 2.00000 91 -11.3022 2.00000 92 -11.2998 2.00000 93 -11.2917 2.00000 94 -11.2889 2.00000 95 -9.6308 2.00000 96 -9.4589 2.00000 97 -9.4161 2.00000 98 -9.2732 2.00000 99 -9.2339 2.00000 100 -9.0588 2.00000 101 -9.0458 2.00000 102 -8.8226 2.00000 103 -8.1761 2.00000 104 -8.0601 2.00000 105 -7.9914 2.00000 106 -7.9116 2.00000 107 -7.8969 2.00000 108 -7.8613 2.00000 109 -7.8187 2.00000 110 -7.8004 2.00000 111 -7.7887 2.00000 112 -7.6593 2.00000 113 -7.6572 2.00000 114 -7.6521 2.00000 115 -7.6405 2.00000 116 -7.6187 2.00000 117 -7.5672 2.00000 118 -7.5507 2.00000 119 -7.5086 2.00000 120 -7.4778 2.00000 121 -7.4184 2.00000 122 -7.3913 2.00000 123 -7.3540 2.00000 124 -7.2581 2.00000 125 -7.1455 2.00000 126 -7.1453 2.00000 127 -7.1299 2.00000 128 -7.0598 2.00000 129 -6.9834 2.00000 130 -6.9090 2.00000 131 -6.7763 2.00000 132 -6.7734 2.00000 133 -6.7720 2.00000 134 -6.7174 2.00000 135 -6.6860 2.00000 136 -6.6791 2.00000 137 -6.6007 2.00000 138 -6.5545 2.00000 139 -6.5322 2.00000 140 -6.4104 2.00000 141 -6.4062 2.00000 142 -6.3835 2.00000 143 -6.2764 2.00000 144 -6.2609 2.00000 145 -6.1233 2.00000 146 -6.0840 2.00000 147 -5.9039 2.00000 148 -5.8960 2.00000 149 -5.5571 2.00000 150 -5.4561 2.00000 151 -5.4068 2.00000 152 -5.3416 2.00000 153 -5.1346 2.00000 154 -5.1018 2.00000 155 -5.0325 2.00000 156 -5.0258 2.00000 157 -4.9632 2.00000 158 -4.8580 2.00000 159 -4.7962 2.00000 160 -4.7402 2.00000 161 -4.6722 2.00000 162 -4.6374 2.00000 163 -4.6242 2.00000 164 -4.5485 2.00000 165 -4.5196 2.00000 166 -4.5067 2.00000 167 -4.3366 2.00000 168 -4.3031 2.00000 169 -4.0074 2.00000 170 -3.8807 2.00000 171 -3.8551 2.00000 172 -3.8155 2.00000 173 -3.7798 2.00000 174 -3.7743 2.00000 175 -3.6844 2.00000 176 -3.6554 2.00000 177 -3.6318 2.00000 178 -3.5894 2.00000 179 -3.5600 2.00000 180 -3.5537 2.00000 181 -3.4510 2.00000 182 -3.4196 2.00000 183 -3.3982 2.00000 184 -3.3859 2.00000 185 -3.3565 2.00000 186 -3.3342 2.00000 187 -3.3221 2.00000 188 -3.3062 2.00000 189 -3.2681 2.00000 190 -3.2518 2.00000 191 -3.2171 2.00000 192 -3.1751 2.00000 193 -3.1467 2.00000 194 -3.0970 2.00000 195 -3.0720 2.00000 196 -3.0337 2.00000 197 -3.0171 2.00000 198 -2.9679 2.00000 199 -2.9631 2.00000 200 -2.8842 2.00000 201 -2.8804 2.00000 202 -2.8266 2.00000 203 -2.7623 2.00000 204 -2.7529 2.00000 205 -2.7501 2.00000 206 -2.7173 2.00000 207 -2.7092 2.00000 208 -2.6747 2.00000 209 -2.5885 2.00000 210 -2.5385 2.00000 211 -2.4837 2.00000 212 -2.4470 2.00000 213 -2.4011 2.00000 214 -2.3980 2.00000 215 -2.3803 2.00000 216 -2.3713 2.00000 217 -2.3635 2.00000 218 -2.2717 2.00000 219 -2.2617 2.00000 220 -2.2149 2.00000 221 -2.1190 2.00000 222 -2.1040 2.00000 223 -2.0946 2.00000 224 -1.9867 2.00000 225 -1.9837 2.00000 226 -1.9690 2.00000 227 -1.9372 2.00000 228 -1.9266 2.00000 229 -1.7092 2.00000 230 -1.7037 2.00000 231 -1.7021 2.00000 232 -1.6818 2.00000 233 -1.6745 2.00000 234 -1.6299 2.00000 235 -1.5812 2.00000 236 -1.5793 2.00000 237 -1.4736 2.00000 238 -1.4678 2.00000 239 -1.4530 2.00000 240 -1.3980 2.00000 241 -1.3761 2.00000 242 -1.3320 2.00000 243 -1.3274 2.00000 244 -1.3261 2.00000 245 -1.2914 2.00000 246 -1.2754 2.00000 247 -1.2334 2.00000 248 -1.2266 2.00000 249 -1.2241 2.00000 250 -1.1896 2.00000 251 -1.1711 2.00000 252 -1.1488 2.00000 253 -1.1428 2.00000 254 -1.1195 2.00000 255 -1.0980 2.00000 256 -1.0717 2.00000 257 -1.0716 2.00000 258 -1.0652 2.00000 259 -1.0425 2.00000 260 -1.0414 2.00000 261 -1.0304 2.00000 262 -1.0251 2.00000 263 -0.9828 2.00000 264 -0.9753 2.00000 265 -0.9741 2.00000 266 -0.9539 2.00000 267 -0.9520 2.00000 268 -0.9121 2.00000 269 -0.8967 2.00000 270 -0.8833 2.00000 271 -0.8753 2.00000 272 -0.8562 2.00000 273 -0.8333 2.00000 274 -0.7969 2.00000 275 -0.7417 2.00000 276 -0.7361 2.00000 277 -0.7202 2.00000 278 -0.6818 2.00000 279 -0.5317 2.00000 280 -0.5160 2.00000 281 4.9524 0.00000 282 5.1233 0.00000 283 5.2073 0.00000 284 5.7185 0.00000 285 6.3027 0.00000 286 6.3773 0.00000 287 6.5942 0.00000 288 6.6630 0.00000 289 6.7357 0.00000 290 6.8454 0.00000 291 6.8634 0.00000 292 6.8829 0.00000 293 7.0043 0.00000 294 7.1107 0.00000 295 7.1289 0.00000 296 7.1350 0.00000 297 7.1650 0.00000 298 7.2462 0.00000 299 7.2565 0.00000 300 7.3066 0.00000 301 7.3601 0.00000 302 7.4904 0.00000 303 7.5207 0.00000 304 7.5351 0.00000 305 7.5955 0.00000 306 7.6204 0.00000 307 7.6312 0.00000 308 7.6660 0.00000 309 7.6828 0.00000 310 7.6885 0.00000 311 7.7613 0.00000 312 7.7730 0.00000 313 7.7759 0.00000 314 7.8194 0.00000 315 7.8277 0.00000 316 7.8709 0.00000 317 7.9019 0.00000 318 7.9082 0.00000 319 7.9135 0.00000 320 8.0164 0.00000 321 8.0187 0.00000 322 8.0462 0.00000 323 8.1623 0.00000 324 8.1989 0.00000 325 8.2037 0.00000 326 8.2190 0.00000 327 8.2405 0.00000 328 8.2539 0.00000 329 8.3554 0.00000 330 8.3759 0.00000 331 8.3901 0.00000 332 8.4474 0.00000 333 8.4723 0.00000 334 8.4980 0.00000 335 8.5006 0.00000 336 8.5053 0.00000 337 8.5491 0.00000 338 8.5502 0.00000 339 8.6103 0.00000 340 8.6181 0.00000 341 8.6641 0.00000 342 8.6649 0.00000 343 8.6977 0.00000 344 8.7946 0.00000 345 8.7976 0.00000 346 8.8089 0.00000 347 8.8159 0.00000 348 8.8364 0.00000 349 8.8729 0.00000 350 8.9586 0.00000 351 8.9749 0.00000 352 8.9814 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2542 2.00000 2 -28.2542 2.00000 3 -27.8910 2.00000 4 -27.8910 2.00000 5 -27.8190 2.00000 6 -27.8190 2.00000 7 -27.8130 2.00000 8 -27.8130 2.00000 9 -23.5781 2.00000 10 -23.5694 2.00000 11 -23.5121 2.00000 12 -23.5093 2.00000 13 -23.2659 2.00000 14 -23.2603 2.00000 15 -23.2062 2.00000 16 -23.2018 2.00000 17 -20.1411 2.00000 18 -20.1072 2.00000 19 -20.0894 2.00000 20 -20.0396 2.00000 21 -19.9712 2.00000 22 -19.9602 2.00000 23 -19.9246 2.00000 24 -19.9223 2.00000 25 -19.8840 2.00000 26 -19.8770 2.00000 27 -19.8254 2.00000 28 -19.8218 2.00000 29 -19.7532 2.00000 30 -19.7502 2.00000 31 -19.7223 2.00000 32 -19.7067 2.00000 33 -19.7027 2.00000 34 -19.6925 2.00000 35 -19.6854 2.00000 36 -19.6497 2.00000 37 -19.4385 2.00000 38 -19.4189 2.00000 39 -19.3972 2.00000 40 -19.3938 2.00000 41 -19.3450 2.00000 42 -19.3431 2.00000 43 -19.3207 2.00000 44 -19.3177 2.00000 45 -19.2972 2.00000 46 -19.2919 2.00000 47 -19.2556 2.00000 48 -19.2435 2.00000 49 -19.2258 2.00000 50 -19.1864 2.00000 51 -19.1140 2.00000 52 -19.0898 2.00000 53 -19.0825 2.00000 54 -19.0774 2.00000 55 -19.0306 2.00000 56 -19.0260 2.00000 57 -19.0258 2.00000 58 -19.0136 2.00000 59 -18.9813 2.00000 60 -18.9626 2.00000 61 -18.9264 2.00000 62 -18.9035 2.00000 63 -13.5445 2.00000 64 -13.5440 2.00000 65 -13.0094 2.00000 66 -13.0045 2.00000 67 -12.9221 2.00000 68 -12.9212 2.00000 69 -12.8740 2.00000 70 -12.8696 2.00000 71 -11.7549 2.00000 72 -11.7541 2.00000 73 -11.7534 2.00000 74 -11.7534 2.00000 75 -11.7307 2.00000 76 -11.7301 2.00000 77 -11.4274 2.00000 78 -11.4213 2.00000 79 -11.4029 2.00000 80 -11.3988 2.00000 81 -11.3919 2.00000 82 -11.3915 2.00000 83 -11.3827 2.00000 84 -11.3791 2.00000 85 -11.3587 2.00000 86 -11.3577 2.00000 87 -11.3326 2.00000 88 -11.3280 2.00000 89 -11.3048 2.00000 90 -11.3039 2.00000 91 -11.3029 2.00000 92 -11.3004 2.00000 93 -11.2920 2.00000 94 -11.2889 2.00000 95 -9.5915 2.00000 96 -9.4073 2.00000 97 -9.3814 2.00000 98 -9.2918 2.00000 99 -9.2141 2.00000 100 -9.0939 2.00000 101 -9.0772 2.00000 102 -8.9198 2.00000 103 -8.1379 2.00000 104 -8.1154 2.00000 105 -8.0466 2.00000 106 -7.8944 2.00000 107 -7.8835 2.00000 108 -7.8732 2.00000 109 -7.8216 2.00000 110 -7.7920 2.00000 111 -7.7679 2.00000 112 -7.6989 2.00000 113 -7.6843 2.00000 114 -7.6438 2.00000 115 -7.6362 2.00000 116 -7.5934 2.00000 117 -7.5929 2.00000 118 -7.5248 2.00000 119 -7.4943 2.00000 120 -7.4848 2.00000 121 -7.4550 2.00000 122 -7.3453 2.00000 123 -7.3334 2.00000 124 -7.2490 2.00000 125 -7.2273 2.00000 126 -7.1394 2.00000 127 -7.0551 2.00000 128 -7.0364 2.00000 129 -6.8957 2.00000 130 -6.8932 2.00000 131 -6.8360 2.00000 132 -6.8066 2.00000 133 -6.7365 2.00000 134 -6.7298 2.00000 135 -6.7056 2.00000 136 -6.6716 2.00000 137 -6.5636 2.00000 138 -6.5206 2.00000 139 -6.4885 2.00000 140 -6.4579 2.00000 141 -6.4439 2.00000 142 -6.3297 2.00000 143 -6.3252 2.00000 144 -6.2987 2.00000 145 -6.1095 2.00000 146 -6.0985 2.00000 147 -5.9155 2.00000 148 -5.8768 2.00000 149 -5.5420 2.00000 150 -5.4756 2.00000 151 -5.3489 2.00000 152 -5.3278 2.00000 153 -5.1660 2.00000 154 -5.0902 2.00000 155 -5.0472 2.00000 156 -5.0220 2.00000 157 -4.9949 2.00000 158 -4.8430 2.00000 159 -4.7595 2.00000 160 -4.7256 2.00000 161 -4.7100 2.00000 162 -4.6762 2.00000 163 -4.6363 2.00000 164 -4.5418 2.00000 165 -4.4834 2.00000 166 -4.4475 2.00000 167 -4.4149 2.00000 168 -4.3859 2.00000 169 -3.9674 2.00000 170 -3.9442 2.00000 171 -3.8887 2.00000 172 -3.7922 2.00000 173 -3.7563 2.00000 174 -3.7356 2.00000 175 -3.6567 2.00000 176 -3.6437 2.00000 177 -3.5611 2.00000 178 -3.4953 2.00000 179 -3.4904 2.00000 180 -3.4778 2.00000 181 -3.4637 2.00000 182 -3.4056 2.00000 183 -3.3688 2.00000 184 -3.3682 2.00000 185 -3.3483 2.00000 186 -3.3414 2.00000 187 -3.3044 2.00000 188 -3.2874 2.00000 189 -3.2870 2.00000 190 -3.2457 2.00000 191 -3.2294 2.00000 192 -3.2055 2.00000 193 -3.1847 2.00000 194 -3.1229 2.00000 195 -3.1043 2.00000 196 -3.0711 2.00000 197 -3.0383 2.00000 198 -3.0324 2.00000 199 -2.9696 2.00000 200 -2.9416 2.00000 201 -2.9013 2.00000 202 -2.8253 2.00000 203 -2.8093 2.00000 204 -2.7963 2.00000 205 -2.7807 2.00000 206 -2.7776 2.00000 207 -2.7085 2.00000 208 -2.6951 2.00000 209 -2.5651 2.00000 210 -2.5468 2.00000 211 -2.4744 2.00000 212 -2.4366 2.00000 213 -2.4169 2.00000 214 -2.4050 2.00000 215 -2.3685 2.00000 216 -2.3672 2.00000 217 -2.3250 2.00000 218 -2.2100 2.00000 219 -2.2082 2.00000 220 -2.1783 2.00000 221 -2.1186 2.00000 222 -2.1164 2.00000 223 -2.0548 2.00000 224 -1.9800 2.00000 225 -1.9625 2.00000 226 -1.9617 2.00000 227 -1.9594 2.00000 228 -1.9432 2.00000 229 -1.6961 2.00000 230 -1.6864 2.00000 231 -1.6818 2.00000 232 -1.6780 2.00000 233 -1.6645 2.00000 234 -1.6578 2.00000 235 -1.6032 2.00000 236 -1.5930 2.00000 237 -1.4938 2.00000 238 -1.4631 2.00000 239 -1.4482 2.00000 240 -1.3794 2.00000 241 -1.3588 2.00000 242 -1.3378 2.00000 243 -1.3322 2.00000 244 -1.3166 2.00000 245 -1.2932 2.00000 246 -1.2727 2.00000 247 -1.2388 2.00000 248 -1.2306 2.00000 249 -1.2156 2.00000 250 -1.1760 2.00000 251 -1.1732 2.00000 252 -1.1381 2.00000 253 -1.1284 2.00000 254 -1.1179 2.00000 255 -1.1065 2.00000 256 -1.0931 2.00000 257 -1.0746 2.00000 258 -1.0693 2.00000 259 -1.0670 2.00000 260 -1.0310 2.00000 261 -1.0279 2.00000 262 -1.0278 2.00000 263 -0.9938 2.00000 264 -0.9934 2.00000 265 -0.9896 2.00000 266 -0.9823 2.00000 267 -0.9378 2.00000 268 -0.9313 2.00000 269 -0.9270 2.00000 270 -0.8845 2.00000 271 -0.8734 2.00000 272 -0.8375 2.00000 273 -0.8301 2.00000 274 -0.8280 2.00000 275 -0.7523 2.00000 276 -0.7313 2.00000 277 -0.7222 2.00000 278 -0.7168 2.00000 279 -0.5291 2.00000 280 -0.5083 2.00000 281 4.9761 0.00000 282 5.2053 0.00000 283 5.9497 0.00000 284 5.9776 0.00000 285 6.0677 0.00000 286 6.1826 0.00000 287 6.3084 0.00000 288 6.5234 0.00000 289 6.5269 0.00000 290 6.5956 0.00000 291 6.7911 0.00000 292 6.8159 0.00000 293 6.8478 0.00000 294 6.9182 0.00000 295 7.0541 0.00000 296 7.0939 0.00000 297 7.1275 0.00000 298 7.1871 0.00000 299 7.1910 0.00000 300 7.3437 0.00000 301 7.3699 0.00000 302 7.4216 0.00000 303 7.4749 0.00000 304 7.5301 0.00000 305 7.5805 0.00000 306 7.5990 0.00000 307 7.6363 0.00000 308 7.6446 0.00000 309 7.7315 0.00000 310 7.8060 0.00000 311 7.8082 0.00000 312 7.8319 0.00000 313 7.8324 0.00000 314 7.8411 0.00000 315 7.8700 0.00000 316 7.9117 0.00000 317 7.9850 0.00000 318 8.0281 0.00000 319 8.0423 0.00000 320 8.0701 0.00000 321 8.1228 0.00000 322 8.1507 0.00000 323 8.1608 0.00000 324 8.1688 0.00000 325 8.2733 0.00000 326 8.2764 0.00000 327 8.2800 0.00000 328 8.3414 0.00000 329 8.3419 0.00000 330 8.3529 0.00000 331 8.3605 0.00000 332 8.4819 0.00000 333 8.5147 0.00000 334 8.5171 0.00000 335 8.5480 0.00000 336 8.5785 0.00000 337 8.5803 0.00000 338 8.6381 0.00000 339 8.6381 0.00000 340 8.6675 0.00000 341 8.6730 0.00000 342 8.7157 0.00000 343 8.7218 0.00000 344 8.7442 0.00000 345 8.8360 0.00000 346 8.8542 0.00000 347 8.8555 0.00000 348 8.8859 0.00000 349 8.9061 0.00000 350 8.9077 0.00000 351 8.9878 0.00000 352 8.9894 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2542 2.00000 2 -28.2542 2.00000 3 -27.8910 2.00000 4 -27.8910 2.00000 5 -27.8190 2.00000 6 -27.8190 2.00000 7 -27.8130 2.00000 8 -27.8130 2.00000 9 -23.5773 2.00000 10 -23.5702 2.00000 11 -23.5129 2.00000 12 -23.5085 2.00000 13 -23.2663 2.00000 14 -23.2599 2.00000 15 -23.2058 2.00000 16 -23.2023 2.00000 17 -20.1409 2.00000 18 -20.1072 2.00000 19 -20.0897 2.00000 20 -20.0399 2.00000 21 -19.9698 2.00000 22 -19.9592 2.00000 23 -19.9255 2.00000 24 -19.9246 2.00000 25 -19.8817 2.00000 26 -19.8771 2.00000 27 -19.8245 2.00000 28 -19.8240 2.00000 29 -19.7519 2.00000 30 -19.7517 2.00000 31 -19.7248 2.00000 32 -19.7050 2.00000 33 -19.7008 2.00000 34 -19.6904 2.00000 35 -19.6886 2.00000 36 -19.6493 2.00000 37 -19.4364 2.00000 38 -19.4189 2.00000 39 -19.3994 2.00000 40 -19.3942 2.00000 41 -19.3488 2.00000 42 -19.3396 2.00000 43 -19.3195 2.00000 44 -19.3190 2.00000 45 -19.2970 2.00000 46 -19.2913 2.00000 47 -19.2614 2.00000 48 -19.2391 2.00000 49 -19.2192 2.00000 50 -19.1913 2.00000 51 -19.1147 2.00000 52 -19.0895 2.00000 53 -19.0829 2.00000 54 -19.0768 2.00000 55 -19.0311 2.00000 56 -19.0267 2.00000 57 -19.0249 2.00000 58 -19.0128 2.00000 59 -18.9814 2.00000 60 -18.9624 2.00000 61 -18.9264 2.00000 62 -18.9038 2.00000 63 -13.5444 2.00000 64 -13.5441 2.00000 65 -13.0072 2.00000 66 -13.0068 2.00000 67 -12.9218 2.00000 68 -12.9214 2.00000 69 -12.8717 2.00000 70 -12.8716 2.00000 71 -11.7547 2.00000 72 -11.7543 2.00000 73 -11.7536 2.00000 74 -11.7534 2.00000 75 -11.7305 2.00000 76 -11.7303 2.00000 77 -11.4250 2.00000 78 -11.4249 2.00000 79 -11.4011 2.00000 80 -11.4009 2.00000 81 -11.3896 2.00000 82 -11.3891 2.00000 83 -11.3834 2.00000 84 -11.3826 2.00000 85 -11.3580 2.00000 86 -11.3580 2.00000 87 -11.3302 2.00000 88 -11.3301 2.00000 89 -11.3039 2.00000 90 -11.3036 2.00000 91 -11.3026 2.00000 92 -11.3024 2.00000 93 -11.2902 2.00000 94 -11.2901 2.00000 95 -9.5909 2.00000 96 -9.4074 2.00000 97 -9.3811 2.00000 98 -9.2848 2.00000 99 -9.2154 2.00000 100 -9.1024 2.00000 101 -9.0797 2.00000 102 -8.9149 2.00000 103 -8.1378 2.00000 104 -8.1137 2.00000 105 -8.0487 2.00000 106 -7.9010 2.00000 107 -7.8935 2.00000 108 -7.8516 2.00000 109 -7.8202 2.00000 110 -7.7885 2.00000 111 -7.7548 2.00000 112 -7.7435 2.00000 113 -7.7066 2.00000 114 -7.6254 2.00000 115 -7.6117 2.00000 116 -7.5833 2.00000 117 -7.5723 2.00000 118 -7.5534 2.00000 119 -7.4931 2.00000 120 -7.4794 2.00000 121 -7.4445 2.00000 122 -7.3465 2.00000 123 -7.3453 2.00000 124 -7.2439 2.00000 125 -7.2438 2.00000 126 -7.1308 2.00000 127 -7.0560 2.00000 128 -7.0327 2.00000 129 -6.9140 2.00000 130 -6.8780 2.00000 131 -6.8373 2.00000 132 -6.8153 2.00000 133 -6.7412 2.00000 134 -6.7119 2.00000 135 -6.7091 2.00000 136 -6.6941 2.00000 137 -6.5494 2.00000 138 -6.4936 2.00000 139 -6.4841 2.00000 140 -6.4805 2.00000 141 -6.4406 2.00000 142 -6.3253 2.00000 143 -6.3191 2.00000 144 -6.3161 2.00000 145 -6.1100 2.00000 146 -6.0966 2.00000 147 -5.9058 2.00000 148 -5.8874 2.00000 149 -5.5192 2.00000 150 -5.4851 2.00000 151 -5.3528 2.00000 152 -5.3467 2.00000 153 -5.1295 2.00000 154 -5.1267 2.00000 155 -5.0590 2.00000 156 -5.0229 2.00000 157 -4.9224 2.00000 158 -4.9059 2.00000 159 -4.7323 2.00000 160 -4.7159 2.00000 161 -4.7112 2.00000 162 -4.6895 2.00000 163 -4.6016 2.00000 164 -4.5920 2.00000 165 -4.4826 2.00000 166 -4.4528 2.00000 167 -4.4205 2.00000 168 -4.3813 2.00000 169 -3.9714 2.00000 170 -3.9509 2.00000 171 -3.8792 2.00000 172 -3.7763 2.00000 173 -3.7541 2.00000 174 -3.7444 2.00000 175 -3.6636 2.00000 176 -3.6333 2.00000 177 -3.5470 2.00000 178 -3.5030 2.00000 179 -3.4952 2.00000 180 -3.4889 2.00000 181 -3.4783 2.00000 182 -3.3915 2.00000 183 -3.3782 2.00000 184 -3.3693 2.00000 185 -3.3527 2.00000 186 -3.3203 2.00000 187 -3.3190 2.00000 188 -3.2898 2.00000 189 -3.2647 2.00000 190 -3.2435 2.00000 191 -3.2255 2.00000 192 -3.2012 2.00000 193 -3.1963 2.00000 194 -3.1044 2.00000 195 -3.0916 2.00000 196 -3.0857 2.00000 197 -3.0271 2.00000 198 -3.0234 2.00000 199 -2.9489 2.00000 200 -2.9464 2.00000 201 -2.8950 2.00000 202 -2.8903 2.00000 203 -2.8148 2.00000 204 -2.8015 2.00000 205 -2.7812 2.00000 206 -2.7559 2.00000 207 -2.7132 2.00000 208 -2.7029 2.00000 209 -2.5564 2.00000 210 -2.5284 2.00000 211 -2.4713 2.00000 212 -2.4367 2.00000 213 -2.4147 2.00000 214 -2.4114 2.00000 215 -2.3735 2.00000 216 -2.3540 2.00000 217 -2.3319 2.00000 218 -2.2316 2.00000 219 -2.2214 2.00000 220 -2.1533 2.00000 221 -2.1253 2.00000 222 -2.1081 2.00000 223 -2.0605 2.00000 224 -1.9770 2.00000 225 -1.9762 2.00000 226 -1.9700 2.00000 227 -1.9647 2.00000 228 -1.9371 2.00000 229 -1.7031 2.00000 230 -1.6808 2.00000 231 -1.6722 2.00000 232 -1.6712 2.00000 233 -1.6705 2.00000 234 -1.6512 2.00000 235 -1.6100 2.00000 236 -1.5763 2.00000 237 -1.5031 2.00000 238 -1.4625 2.00000 239 -1.4504 2.00000 240 -1.3795 2.00000 241 -1.3600 2.00000 242 -1.3428 2.00000 243 -1.3288 2.00000 244 -1.3140 2.00000 245 -1.2856 2.00000 246 -1.2758 2.00000 247 -1.2638 2.00000 248 -1.2206 2.00000 249 -1.2056 2.00000 250 -1.1836 2.00000 251 -1.1596 2.00000 252 -1.1592 2.00000 253 -1.1415 2.00000 254 -1.1327 2.00000 255 -1.1199 2.00000 256 -1.0868 2.00000 257 -1.0739 2.00000 258 -1.0472 2.00000 259 -1.0335 2.00000 260 -1.0329 2.00000 261 -1.0097 2.00000 262 -1.0001 2.00000 263 -0.9965 2.00000 264 -0.9922 2.00000 265 -0.9861 2.00000 266 -0.9685 2.00000 267 -0.9684 2.00000 268 -0.9486 2.00000 269 -0.9134 2.00000 270 -0.8937 2.00000 271 -0.8669 2.00000 272 -0.8648 2.00000 273 -0.8296 2.00000 274 -0.8265 2.00000 275 -0.7819 2.00000 276 -0.7407 2.00000 277 -0.7240 2.00000 278 -0.6693 2.00000 279 -0.5311 2.00000 280 -0.5219 2.00000 281 5.1506 0.00000 282 5.4599 0.00000 283 5.5151 0.00000 284 5.5998 0.00000 285 6.1227 0.00000 286 6.1859 0.00000 287 6.3562 0.00000 288 6.4990 0.00000 289 6.5110 0.00000 290 6.6490 0.00000 291 6.8284 0.00000 292 6.8594 0.00000 293 6.9507 0.00000 294 7.0843 0.00000 295 7.1009 0.00000 296 7.1321 0.00000 297 7.1721 0.00000 298 7.2521 0.00000 299 7.2675 0.00000 300 7.2868 0.00000 301 7.3830 0.00000 302 7.4122 0.00000 303 7.4295 0.00000 304 7.5597 0.00000 305 7.5705 0.00000 306 7.5956 0.00000 307 7.6415 0.00000 308 7.6648 0.00000 309 7.6794 0.00000 310 7.7201 0.00000 311 7.7858 0.00000 312 7.8146 0.00000 313 7.8164 0.00000 314 7.8606 0.00000 315 7.9002 0.00000 316 7.9308 0.00000 317 7.9531 0.00000 318 7.9689 0.00000 319 8.0327 0.00000 320 8.0492 0.00000 321 8.0926 0.00000 322 8.1494 0.00000 323 8.1857 0.00000 324 8.1948 0.00000 325 8.2253 0.00000 326 8.2385 0.00000 327 8.2845 0.00000 328 8.2889 0.00000 329 8.3406 0.00000 330 8.3702 0.00000 331 8.3951 0.00000 332 8.3963 0.00000 333 8.4175 0.00000 334 8.4892 0.00000 335 8.5266 0.00000 336 8.5571 0.00000 337 8.5861 0.00000 338 8.5960 0.00000 339 8.6078 0.00000 340 8.6824 0.00000 341 8.7014 0.00000 342 8.7437 0.00000 343 8.7851 0.00000 344 8.8188 0.00000 345 8.8392 0.00000 346 8.8614 0.00000 347 8.8971 0.00000 348 8.9083 0.00000 349 8.9182 0.00000 350 8.9517 0.00000 351 8.9977 0.00000 352 9.0182 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2542 2.00000 2 -28.2542 2.00000 3 -27.8910 2.00000 4 -27.8910 2.00000 5 -27.8190 2.00000 6 -27.8190 2.00000 7 -27.8130 2.00000 8 -27.8130 2.00000 9 -23.5766 2.00000 10 -23.5709 2.00000 11 -23.5137 2.00000 12 -23.5077 2.00000 13 -23.2667 2.00000 14 -23.2595 2.00000 15 -23.2054 2.00000 16 -23.2027 2.00000 17 -20.1412 2.00000 18 -20.1074 2.00000 19 -20.0893 2.00000 20 -20.0391 2.00000 21 -19.9686 2.00000 22 -19.9600 2.00000 23 -19.9293 2.00000 24 -19.9232 2.00000 25 -19.8792 2.00000 26 -19.8773 2.00000 27 -19.8258 2.00000 28 -19.8239 2.00000 29 -19.7534 2.00000 30 -19.7503 2.00000 31 -19.7263 2.00000 32 -19.7015 2.00000 33 -19.7009 2.00000 34 -19.6915 2.00000 35 -19.6898 2.00000 36 -19.6489 2.00000 37 -19.4341 2.00000 38 -19.4190 2.00000 39 -19.4013 2.00000 40 -19.3946 2.00000 41 -19.3531 2.00000 42 -19.3365 2.00000 43 -19.3206 2.00000 44 -19.3169 2.00000 45 -19.2970 2.00000 46 -19.2910 2.00000 47 -19.2667 2.00000 48 -19.2320 2.00000 49 -19.2164 2.00000 50 -19.1951 2.00000 51 -19.1148 2.00000 52 -19.0896 2.00000 53 -19.0833 2.00000 54 -19.0771 2.00000 55 -19.0316 2.00000 56 -19.0275 2.00000 57 -19.0239 2.00000 58 -19.0121 2.00000 59 -18.9816 2.00000 60 -18.9623 2.00000 61 -18.9264 2.00000 62 -18.9040 2.00000 63 -13.5447 2.00000 64 -13.5438 2.00000 65 -13.0091 2.00000 66 -13.0049 2.00000 67 -12.9224 2.00000 68 -12.9206 2.00000 69 -12.8740 2.00000 70 -12.8694 2.00000 71 -11.7556 2.00000 72 -11.7540 2.00000 73 -11.7537 2.00000 74 -11.7527 2.00000 75 -11.7305 2.00000 76 -11.7302 2.00000 77 -11.4272 2.00000 78 -11.4216 2.00000 79 -11.4032 2.00000 80 -11.3984 2.00000 81 -11.3925 2.00000 82 -11.3910 2.00000 83 -11.3822 2.00000 84 -11.3801 2.00000 85 -11.3585 2.00000 86 -11.3584 2.00000 87 -11.3329 2.00000 88 -11.3276 2.00000 89 -11.3050 2.00000 90 -11.3045 2.00000 91 -11.3024 2.00000 92 -11.3001 2.00000 93 -11.2920 2.00000 94 -11.2887 2.00000 95 -9.5901 2.00000 96 -9.4073 2.00000 97 -9.3803 2.00000 98 -9.2773 2.00000 99 -9.2186 2.00000 100 -9.1059 2.00000 101 -9.0866 2.00000 102 -8.9099 2.00000 103 -8.1390 2.00000 104 -8.1126 2.00000 105 -8.0493 2.00000 106 -7.9129 2.00000 107 -7.8789 2.00000 108 -7.8574 2.00000 109 -7.8189 2.00000 110 -7.7921 2.00000 111 -7.7806 2.00000 112 -7.7092 2.00000 113 -7.6871 2.00000 114 -7.6429 2.00000 115 -7.6256 2.00000 116 -7.5818 2.00000 117 -7.5810 2.00000 118 -7.5128 2.00000 119 -7.5013 2.00000 120 -7.4809 2.00000 121 -7.4440 2.00000 122 -7.3682 2.00000 123 -7.3409 2.00000 124 -7.2662 2.00000 125 -7.2244 2.00000 126 -7.1214 2.00000 127 -7.0574 2.00000 128 -7.0198 2.00000 129 -6.9140 2.00000 130 -6.9013 2.00000 131 -6.8284 2.00000 132 -6.7836 2.00000 133 -6.7761 2.00000 134 -6.7644 2.00000 135 -6.6959 2.00000 136 -6.6668 2.00000 137 -6.5287 2.00000 138 -6.4916 2.00000 139 -6.4865 2.00000 140 -6.4823 2.00000 141 -6.4400 2.00000 142 -6.3414 2.00000 143 -6.3243 2.00000 144 -6.2985 2.00000 145 -6.1232 2.00000 146 -6.0800 2.00000 147 -5.9000 2.00000 148 -5.8990 2.00000 149 -5.5369 2.00000 150 -5.4276 2.00000 151 -5.3880 2.00000 152 -5.3438 2.00000 153 -5.1502 2.00000 154 -5.1141 2.00000 155 -5.0606 2.00000 156 -5.0158 2.00000 157 -4.9819 2.00000 158 -4.8385 2.00000 159 -4.7330 2.00000 160 -4.7094 2.00000 161 -4.7083 2.00000 162 -4.6973 2.00000 163 -4.6421 2.00000 164 -4.5729 2.00000 165 -4.4760 2.00000 166 -4.4599 2.00000 167 -4.4188 2.00000 168 -4.3856 2.00000 169 -3.9718 2.00000 170 -3.9440 2.00000 171 -3.8933 2.00000 172 -3.7747 2.00000 173 -3.7701 2.00000 174 -3.7185 2.00000 175 -3.6485 2.00000 176 -3.6213 2.00000 177 -3.5322 2.00000 178 -3.5299 2.00000 179 -3.5119 2.00000 180 -3.4828 2.00000 181 -3.4637 2.00000 182 -3.4228 2.00000 183 -3.3881 2.00000 184 -3.3587 2.00000 185 -3.3207 2.00000 186 -3.3147 2.00000 187 -3.3102 2.00000 188 -3.2742 2.00000 189 -3.2701 2.00000 190 -3.2439 2.00000 191 -3.2427 2.00000 192 -3.1991 2.00000 193 -3.1957 2.00000 194 -3.1266 2.00000 195 -3.1120 2.00000 196 -3.0941 2.00000 197 -3.0230 2.00000 198 -2.9995 2.00000 199 -2.9608 2.00000 200 -2.9327 2.00000 201 -2.8849 2.00000 202 -2.8816 2.00000 203 -2.8289 2.00000 204 -2.8028 2.00000 205 -2.7827 2.00000 206 -2.7371 2.00000 207 -2.7094 2.00000 208 -2.6969 2.00000 209 -2.5927 2.00000 210 -2.5103 2.00000 211 -2.4596 2.00000 212 -2.4545 2.00000 213 -2.4123 2.00000 214 -2.3949 2.00000 215 -2.3824 2.00000 216 -2.3547 2.00000 217 -2.3325 2.00000 218 -2.2322 2.00000 219 -2.2011 2.00000 220 -2.1665 2.00000 221 -2.1342 2.00000 222 -2.1174 2.00000 223 -2.0623 2.00000 224 -2.0024 2.00000 225 -1.9696 2.00000 226 -1.9610 2.00000 227 -1.9588 2.00000 228 -1.9481 2.00000 229 -1.6984 2.00000 230 -1.6874 2.00000 231 -1.6686 2.00000 232 -1.6646 2.00000 233 -1.6625 2.00000 234 -1.6547 2.00000 235 -1.6014 2.00000 236 -1.5745 2.00000 237 -1.4916 2.00000 238 -1.4684 2.00000 239 -1.4475 2.00000 240 -1.4099 2.00000 241 -1.3585 2.00000 242 -1.3467 2.00000 243 -1.3363 2.00000 244 -1.3302 2.00000 245 -1.3095 2.00000 246 -1.2864 2.00000 247 -1.2324 2.00000 248 -1.2294 2.00000 249 -1.1803 2.00000 250 -1.1762 2.00000 251 -1.1757 2.00000 252 -1.1532 2.00000 253 -1.1230 2.00000 254 -1.0924 2.00000 255 -1.0893 2.00000 256 -1.0833 2.00000 257 -1.0748 2.00000 258 -1.0730 2.00000 259 -1.0642 2.00000 260 -1.0446 2.00000 261 -1.0237 2.00000 262 -1.0035 2.00000 263 -1.0004 2.00000 264 -0.9942 2.00000 265 -0.9844 2.00000 266 -0.9643 2.00000 267 -0.9466 2.00000 268 -0.9236 2.00000 269 -0.9138 2.00000 270 -0.8937 2.00000 271 -0.8851 2.00000 272 -0.8644 2.00000 273 -0.8296 2.00000 274 -0.8245 2.00000 275 -0.7946 2.00000 276 -0.7499 2.00000 277 -0.7181 2.00000 278 -0.6764 2.00000 279 -0.5220 2.00000 280 -0.5202 2.00000 281 5.2396 0.00000 282 5.4742 0.00000 283 5.6762 0.00000 284 5.7093 0.00000 285 5.7883 0.00000 286 5.9363 0.00000 287 6.0947 0.00000 288 6.4340 0.00000 289 6.7386 0.00000 290 6.7646 0.00000 291 6.9078 0.00000 292 7.0034 0.00000 293 7.0089 0.00000 294 7.0636 0.00000 295 7.1064 0.00000 296 7.1560 0.00000 297 7.1858 0.00000 298 7.2104 0.00000 299 7.2564 0.00000 300 7.3497 0.00000 301 7.3980 0.00000 302 7.4743 0.00000 303 7.5201 0.00000 304 7.5279 0.00000 305 7.5497 0.00000 306 7.6205 0.00000 307 7.6589 0.00000 308 7.6610 0.00000 309 7.6799 0.00000 310 7.7626 0.00000 311 7.7801 0.00000 312 7.7945 0.00000 313 7.8053 0.00000 314 7.8691 0.00000 315 7.8868 0.00000 316 7.9173 0.00000 317 7.9514 0.00000 318 7.9707 0.00000 319 8.0027 0.00000 320 8.0319 0.00000 321 8.0516 0.00000 322 8.0911 0.00000 323 8.1189 0.00000 324 8.1711 0.00000 325 8.1875 0.00000 326 8.2149 0.00000 327 8.2261 0.00000 328 8.2996 0.00000 329 8.3551 0.00000 330 8.3757 0.00000 331 8.3939 0.00000 332 8.4302 0.00000 333 8.4733 0.00000 334 8.5172 0.00000 335 8.5205 0.00000 336 8.5620 0.00000 337 8.5987 0.00000 338 8.6065 0.00000 339 8.6176 0.00000 340 8.6246 0.00000 341 8.6838 0.00000 342 8.7032 0.00000 343 8.7065 0.00000 344 8.8037 0.00000 345 8.8057 0.00000 346 8.8981 0.00000 347 8.9241 0.00000 348 8.9432 0.00000 349 8.9825 0.00000 350 8.9939 0.00000 351 9.0138 0.00000 352 9.0175 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.709 0.090 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.090 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.797 -0.000 0.000 -16.549 -0.000 0.000 -0.001 -0.001 -0.000 -16.799 0.000 -0.000 -16.551 0.000 -0.001 -0.001 0.000 0.000 -16.798 0.000 0.000 -16.550 -0.000 -0.000 -16.549 -0.000 0.000 -16.297 -0.000 0.000 -0.001 -0.001 -0.000 -16.551 0.000 -0.000 -16.299 0.000 -0.001 -0.001 0.000 0.000 -16.550 0.000 0.000 -16.298 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.014 -0.020 0.000 0.014 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.207 0.000 0.073 0.007 0.000 -0.064 0.003 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.181 0.000 0.000 -1.182 0.000 0.000 0.030 0.007 0.000 0.000 0.000 -0.014 0.073 0.000 3.050 -0.050 0.000 -1.078 0.049 0.000 0.000 0.030 -0.013 -0.005 -0.020 0.007 0.000 -0.050 3.230 0.000 0.049 -1.236 0.000 0.000 -0.016 -0.010 -0.010 0.000 0.000 -1.182 0.000 0.000 1.195 0.000 0.000 -0.024 -0.006 0.000 0.000 0.000 0.014 -0.064 0.000 -1.078 0.049 0.000 1.116 -0.048 0.000 0.000 -0.024 0.014 0.005 0.021 0.003 0.000 0.049 -1.236 0.000 -0.048 1.254 0.000 0.000 0.012 0.009 0.010 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 -0.006 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.030 -0.016 0.000 -0.024 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.005 0.010 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2907551 Edisp (eV): -12.29782 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.63792 1126.63792 1126.63792 Ewald -5133.82929 -8211.95290 -7141.97339 0.00000 -0.00013 376.82663 Hartree 6062.87880 3986.76044 4416.60202 -0.00000 -0.00001 261.61023 E(xc) -2508.37523 -2513.17138 -2509.48064 0.00003 0.00000 1.11151 Local -9181.12857 -4249.99199 -5531.43409 0.00027 0.00003 -621.00655 n-local -683.53100 -692.97188 -683.43992 0.00271 -0.00304 -2.28435 augment 156.65800 170.64452 155.62340 -0.00042 -0.00002 -0.43931 Kinetic 10174.45086 10398.69447 10180.78889 0.06545 -0.00086 -16.25170 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.00695 -15.01171 -13.66876 0.00000 -0.00000 0.43173 ------------------------------------------------------------------------------------- Total -0.24546 -0.36252 -0.34456 0.00000 0.00000 -0.00181 in kB -0.25659 -0.37897 -0.36019 0.00000 0.00000 -0.00189 external pressure = -0.33 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.64 direct lattice vectors reciprocal lattice vectors 19.912984231 0.000000000 -0.212604609 0.050270117 -0.062216934 0.004835458 9.956492115 8.036397242 -0.106302304 0.000000000 0.124433869 0.000000000 -0.922182793 0.000000000 9.587144690 0.001114791 0.000000000 0.104413574 length of vectors 19.914119154 12.795574081 9.631394728 0.080133721 0.124433869 0.104419525 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 -.965E-06 0.541E+02 0.126E+03 -.103E-04 -.545E+02 0.459E+00 0.000E+00 0.394E+00 0.133E-02 0.176E-06 0.838E-03 0.127E+03 0.965E-06 -.541E+02 -.126E+03 0.103E-04 0.545E+02 -.459E+00 0.000E+00 -.394E+00 -.133E-02 -.176E-06 -.838E-03 -.140E+03 -.157E-05 0.594E+02 0.139E+03 0.195E-04 -.597E+02 0.609E+00 0.000E+00 0.291E+00 -.845E-03 -.185E-06 0.245E-02 0.140E+03 0.157E-05 -.594E+02 -.139E+03 -.195E-04 0.597E+02 -.609E+00 0.000E+00 -.291E+00 0.845E-03 0.185E-06 -.245E-02 -.357E+02 -.745E+02 -.639E+02 0.351E+02 0.740E+02 0.644E+02 0.540E+00 0.541E+00 -.407E+00 0.227E-04 0.751E-03 -.413E-02 0.357E+02 -.745E+02 0.639E+02 -.351E+02 0.740E+02 -.644E+02 -.540E+00 0.541E+00 0.407E+00 -.228E-04 0.751E-03 0.413E-02 0.357E+02 0.745E+02 0.639E+02 -.351E+02 -.740E+02 -.644E+02 -.540E+00 -.541E+00 0.407E+00 -.227E-04 -.751E-03 0.413E-02 -.357E+02 0.745E+02 -.639E+02 0.351E+02 -.740E+02 0.644E+02 0.540E+00 -.541E+00 -.407E+00 0.228E-04 -.751E-03 -.413E-02 -.805E-12 -.538E-13 -.221E-11 0.347E-12 -.561E-14 -.408E-13 0.517E-25 0.000E+00 0.000E+00 -.545E-12 -.365E-12 0.639E-12 -.716E-15 0.147E-13 0.187E-13 0.369E-12 0.453E-14 -.113E-11 0.113E-25 0.000E+00 0.000E+00 0.684E-12 0.519E-12 -.253E-12 -.361E-13 0.361E-14 -.118E-13 0.425E-13 0.156E-12 0.186E-12 0.517E-24 0.000E+00 0.000E+00 -.466E-12 -.824E-12 0.719E-12 0.101E-11 0.318E-11 0.229E-11 0.522E-13 -.181E-12 0.184E-12 -.207E-24 0.000E+00 0.414E-24 0.104E-12 0.270E-12 -.411E-12 -.107E+01 0.771E+00 0.187E+01 0.108E+01 -.605E+00 -.223E+01 -.514E-02 -.149E+00 0.337E+00 -.364E-03 -.188E-03 0.730E-03 0.107E+01 0.771E+00 -.187E+01 -.108E+01 -.605E+00 0.223E+01 0.514E-02 -.149E+00 -.337E+00 0.364E-03 -.188E-03 -.730E-03 0.107E+01 -.771E+00 -.187E+01 -.108E+01 0.605E+00 0.223E+01 0.514E-02 0.149E+00 -.337E+00 0.364E-03 0.188E-03 -.730E-03 -.107E+01 -.771E+00 0.187E+01 0.108E+01 0.605E+00 -.223E+01 -.514E-02 0.149E+00 0.337E+00 -.364E-03 0.188E-03 0.730E-03 -.546E+02 0.490E+01 -.587E+01 0.537E+02 -.685E+01 0.643E+01 0.906E+00 0.194E+01 -.584E+00 0.102E-02 -.158E-02 0.273E-02 0.546E+02 0.490E+01 0.587E+01 -.537E+02 -.685E+01 -.643E+01 -.906E+00 0.194E+01 0.584E+00 -.102E-02 -.158E-02 -.273E-02 0.546E+02 -.490E+01 0.587E+01 -.537E+02 0.685E+01 -.643E+01 -.906E+00 -.194E+01 0.584E+00 -.102E-02 0.158E-02 -.273E-02 -.546E+02 -.490E+01 -.587E+01 0.537E+02 0.685E+01 0.643E+01 0.906E+00 -.194E+01 -.584E+00 0.102E-02 0.158E-02 0.273E-02 0.519E+02 -.410E+01 0.125E+02 -.544E+02 0.558E+01 -.124E+02 0.251E+01 -.144E+01 -.130E+00 0.155E-04 -.120E-02 0.428E-03 -.519E+02 -.410E+01 -.125E+02 0.544E+02 0.558E+01 0.124E+02 -.251E+01 -.144E+01 0.130E+00 -.156E-04 -.120E-02 -.428E-03 -.519E+02 0.410E+01 -.125E+02 0.544E+02 -.558E+01 0.124E+02 -.251E+01 0.144E+01 0.130E+00 -.155E-04 0.120E-02 -.428E-03 0.519E+02 0.410E+01 0.125E+02 -.544E+02 -.558E+01 -.124E+02 0.251E+01 0.144E+01 -.130E+00 0.156E-04 0.120E-02 0.428E-03 0.131E+02 0.751E-07 -.558E+02 -.135E+02 0.104E-04 0.560E+02 0.378E+00 -.271E-19 -.242E+00 -.976E-03 -.131E-06 0.450E-02 -.131E+02 -.751E-07 0.558E+02 0.135E+02 -.104E-04 -.560E+02 -.378E+00 0.271E-19 0.242E+00 0.976E-03 0.131E-06 -.450E-02 0.363E+02 0.395E-06 0.759E+02 -.369E+02 0.784E-05 -.763E+02 0.621E+00 0.000E+00 0.442E+00 -.255E-02 -.175E-06 0.165E-02 -.363E+02 -.395E-06 -.759E+02 0.369E+02 -.784E-05 0.763E+02 -.621E+00 0.000E+00 -.442E+00 0.255E-02 0.175E-06 -.165E-02 0.209E+02 -.818E+02 0.315E+02 -.211E+02 0.820E+02 -.319E+02 0.223E+00 -.167E+00 0.379E+00 0.232E-03 0.108E-02 -.682E-03 -.209E+02 -.818E+02 -.315E+02 0.211E+02 0.820E+02 0.319E+02 -.223E+00 -.167E+00 -.379E+00 -.232E-03 0.108E-02 0.682E-03 -.209E+02 0.818E+02 -.315E+02 0.211E+02 -.820E+02 0.319E+02 -.223E+00 0.167E+00 -.379E+00 -.232E-03 -.108E-02 0.682E-03 0.209E+02 0.818E+02 0.315E+02 -.211E+02 -.820E+02 -.319E+02 0.223E+00 0.167E+00 0.379E+00 0.232E-03 -.108E-02 -.682E-03 0.243E+02 -.228E+03 0.100E+03 -.343E+02 0.263E+03 -.120E+03 0.101E+02 -.353E+02 0.202E+02 0.588E-03 0.847E-03 0.627E-03 -.243E+02 -.228E+03 -.100E+03 0.343E+02 0.263E+03 0.120E+03 -.101E+02 -.353E+02 -.202E+02 -.588E-03 0.847E-03 -.627E-03 -.243E+02 0.228E+03 -.100E+03 0.343E+02 -.263E+03 0.120E+03 -.101E+02 0.353E+02 -.202E+02 -.588E-03 -.847E-03 -.627E-03 0.243E+02 0.228E+03 0.100E+03 -.343E+02 -.263E+03 -.120E+03 0.101E+02 0.353E+02 0.202E+02 0.588E-03 -.847E-03 0.627E-03 0.102E+02 0.236E+03 0.113E+03 -.191E+02 -.272E+03 -.135E+03 0.889E+01 0.359E+02 0.222E+02 -.244E-02 -.201E-02 0.270E-02 -.102E+02 0.236E+03 -.113E+03 0.191E+02 -.272E+03 0.135E+03 -.889E+01 0.359E+02 -.222E+02 0.244E-02 -.201E-02 -.270E-02 -.102E+02 -.236E+03 -.113E+03 0.191E+02 0.272E+03 0.135E+03 -.889E+01 -.359E+02 -.222E+02 0.244E-02 0.201E-02 -.270E-02 0.102E+02 -.236E+03 0.113E+03 -.191E+02 0.272E+03 -.135E+03 0.889E+01 -.359E+02 0.222E+02 -.244E-02 0.201E-02 0.270E-02 0.347E+02 0.141E+02 -.235E+03 -.488E+02 -.160E+02 0.276E+03 0.142E+02 0.189E+01 -.410E+02 -.114E-02 0.120E-02 -.211E-02 -.347E+02 0.141E+02 0.235E+03 0.488E+02 -.160E+02 -.276E+03 -.142E+02 0.189E+01 0.410E+02 0.114E-02 0.120E-02 0.211E-02 -.347E+02 -.141E+02 0.235E+03 0.488E+02 0.160E+02 -.276E+03 -.142E+02 -.189E+01 0.410E+02 0.114E-02 -.120E-02 0.211E-02 0.347E+02 -.141E+02 -.235E+03 -.488E+02 0.160E+02 0.276E+03 0.142E+02 -.189E+01 -.410E+02 -.114E-02 -.120E-02 -.211E-02 -.126E+02 -.204E+03 0.987E+02 0.430E+01 0.238E+03 -.115E+03 0.839E+01 -.340E+02 0.163E+02 -.131E-03 0.212E-03 0.300E-03 0.126E+02 -.204E+03 -.987E+02 -.430E+01 0.238E+03 0.115E+03 -.839E+01 -.340E+02 -.163E+02 0.131E-03 0.212E-03 -.300E-03 0.126E+02 0.204E+03 -.987E+02 -.430E+01 -.238E+03 0.115E+03 -.839E+01 0.340E+02 -.163E+02 0.131E-03 -.212E-03 -.300E-03 -.126E+02 0.204E+03 0.987E+02 0.430E+01 -.238E+03 -.115E+03 0.839E+01 0.340E+02 0.163E+02 -.131E-03 -.212E-03 0.300E-03 0.751E+01 0.196E+03 0.103E+03 -.179E+02 -.228E+03 -.119E+03 0.105E+02 0.323E+02 0.162E+02 0.285E-03 -.142E-02 0.301E-02 -.751E+01 0.196E+03 -.103E+03 0.179E+02 -.228E+03 0.119E+03 -.105E+02 0.323E+02 -.162E+02 -.286E-03 -.142E-02 -.301E-02 -.751E+01 -.196E+03 -.103E+03 0.179E+02 0.228E+03 0.119E+03 -.105E+02 -.323E+02 -.162E+02 -.285E-03 0.142E-02 -.301E-02 0.751E+01 -.196E+03 0.103E+03 -.179E+02 0.228E+03 -.119E+03 0.105E+02 -.323E+02 0.162E+02 0.286E-03 0.142E-02 0.301E-02 0.253E+02 -.124E+02 -.224E+03 -.378E+02 0.141E+02 0.263E+03 0.125E+02 -.164E+01 -.387E+02 0.852E-03 -.122E-03 0.354E-02 -.253E+02 -.124E+02 0.224E+03 0.378E+02 0.141E+02 -.263E+03 -.125E+02 -.164E+01 0.387E+02 -.852E-03 -.122E-03 -.354E-02 -.253E+02 0.124E+02 0.224E+03 0.378E+02 -.141E+02 -.263E+03 -.125E+02 0.164E+01 0.387E+02 -.852E-03 0.122E-03 -.354E-02 0.253E+02 0.124E+02 -.224E+03 -.378E+02 -.141E+02 0.263E+03 0.125E+02 0.164E+01 -.387E+02 0.852E-03 0.122E-03 0.354E-02 -.247E+03 -.462E+02 -.123E+02 0.288E+03 0.525E+02 0.161E+02 -.404E+02 -.628E+01 -.381E+01 0.997E-03 -.136E-03 -.260E-02 0.247E+03 -.462E+02 0.123E+02 -.288E+03 0.525E+02 -.161E+02 0.404E+02 -.628E+01 0.381E+01 -.997E-03 -.136E-03 0.260E-02 0.247E+03 0.462E+02 0.123E+02 -.288E+03 -.525E+02 -.161E+02 0.404E+02 0.628E+01 0.381E+01 -.997E-03 0.136E-03 0.260E-02 -.247E+03 0.462E+02 -.123E+02 0.288E+03 -.525E+02 0.161E+02 -.404E+02 0.628E+01 -.381E+01 0.997E-03 0.136E-03 -.260E-02 -.279E+03 0.167E+02 -.239E+01 0.326E+03 -.182E+02 0.344E+01 -.469E+02 0.156E+01 -.109E+01 0.125E-02 0.585E-03 0.216E-02 0.279E+03 0.167E+02 0.239E+01 -.326E+03 -.182E+02 -.344E+01 0.469E+02 0.156E+01 0.109E+01 -.125E-02 0.585E-03 -.216E-02 0.279E+03 -.167E+02 0.239E+01 -.326E+03 0.182E+02 -.344E+01 0.469E+02 -.156E+01 0.109E+01 -.125E-02 -.585E-03 -.216E-02 -.279E+03 -.167E+02 -.239E+01 0.326E+03 0.182E+02 0.344E+01 -.469E+02 -.156E+01 -.109E+01 0.125E-02 -.585E-03 0.216E-02 -.126E+02 0.162E-05 -.123E+03 -.135E+01 0.205E-05 0.908E+02 0.140E+02 0.000E+00 0.325E+02 -.113E-01 0.103E-06 0.814E-02 0.126E+02 -.162E-05 0.123E+03 0.135E+01 -.205E-05 -.908E+02 -.140E+02 0.000E+00 -.325E+02 0.113E-01 -.103E-06 -.814E-02 0.436E+00 0.321E-05 -.111E+03 -.462E+01 -.402E-06 0.776E+02 0.419E+01 0.136E-19 0.329E+02 0.250E-02 0.303E-07 -.261E-02 -.436E+00 -.321E-05 0.111E+03 0.462E+01 0.402E-06 -.776E+02 -.419E+01 -.136E-19 -.329E+02 -.250E-02 -.303E-07 0.261E-02 0.272E+02 0.528E+02 -.582E+00 -.321E+02 -.208E+02 -.986E+01 0.485E+01 -.319E+02 0.104E+02 0.245E-02 -.662E-03 0.130E-02 -.272E+02 0.528E+02 0.582E+00 0.321E+02 -.208E+02 0.986E+01 -.485E+01 -.319E+02 -.104E+02 -.245E-02 -.662E-03 -.130E-02 -.272E+02 -.528E+02 0.582E+00 0.321E+02 0.208E+02 0.986E+01 -.485E+01 0.319E+02 -.104E+02 -.245E-02 0.662E-03 -.130E-02 0.272E+02 -.528E+02 -.582E+00 -.321E+02 0.208E+02 -.986E+01 0.485E+01 0.319E+02 0.104E+02 0.245E-02 0.662E-03 0.130E-02 0.189E+02 -.106E+03 0.157E+03 -.535E+02 0.992E+02 -.176E+03 0.346E+02 0.686E+01 0.189E+02 0.551E-03 0.987E-04 0.590E-05 -.189E+02 -.106E+03 -.157E+03 0.535E+02 0.992E+02 0.176E+03 -.346E+02 0.686E+01 -.189E+02 -.551E-03 0.987E-04 -.590E-05 -.189E+02 0.106E+03 -.157E+03 0.535E+02 -.992E+02 0.176E+03 -.346E+02 -.686E+01 -.189E+02 -.551E-03 -.987E-04 -.590E-05 0.189E+02 0.106E+03 0.157E+03 -.535E+02 -.992E+02 -.176E+03 0.346E+02 -.686E+01 0.189E+02 0.551E-03 -.987E-04 0.590E-05 0.233E+02 0.105E+03 0.116E+03 -.605E+02 -.930E+02 -.119E+03 0.372E+02 -.117E+02 0.289E+01 0.514E-02 0.229E-02 -.118E-01 -.233E+02 0.105E+03 -.116E+03 0.605E+02 -.930E+02 0.119E+03 -.372E+02 -.117E+02 -.289E+01 -.514E-02 0.229E-02 0.118E-01 -.233E+02 -.105E+03 -.116E+03 0.605E+02 0.930E+02 0.119E+03 -.372E+02 0.117E+02 -.289E+01 -.514E-02 -.229E-02 0.118E-01 0.233E+02 -.105E+03 0.116E+03 -.605E+02 0.930E+02 -.119E+03 0.372E+02 0.117E+02 0.289E+01 0.514E-02 -.229E-02 -.118E-01 -.163E+02 0.357E+02 -.285E+02 0.377E+02 -.136E+02 0.414E+02 -.215E+02 -.220E+02 -.130E+02 0.193E-02 -.214E-02 0.363E-02 0.163E+02 0.357E+02 0.285E+02 -.377E+02 -.136E+02 -.414E+02 0.215E+02 -.220E+02 0.130E+02 -.193E-02 -.214E-02 -.363E-02 0.163E+02 -.357E+02 0.285E+02 -.377E+02 0.136E+02 -.414E+02 0.215E+02 0.220E+02 0.130E+02 -.193E-02 0.214E-02 -.363E-02 -.163E+02 -.357E+02 -.285E+02 0.377E+02 0.136E+02 0.414E+02 -.215E+02 0.220E+02 -.130E+02 0.193E-02 0.214E-02 0.363E-02 0.331E+02 -.408E-05 -.525E+02 -.615E+02 -.128E-05 0.295E+02 0.284E+02 0.000E+00 0.230E+02 0.444E-02 0.705E-07 -.732E-02 -.331E+02 0.408E-05 0.525E+02 0.615E+02 0.128E-05 -.295E+02 -.284E+02 0.000E+00 -.230E+02 -.444E-02 -.705E-07 0.732E-02 -.736E+02 0.199E-05 -.375E+02 0.815E+02 0.393E-07 0.390E+02 -.789E+01 0.424E-21 -.146E+01 0.234E-03 -.102E-07 0.738E-03 0.736E+02 -.199E-05 0.375E+02 -.815E+02 -.393E-07 -.390E+02 0.789E+01 -.424E-21 0.146E+01 -.234E-03 0.102E-07 -.738E-03 0.314E+02 -.292E-06 -.942E+02 -.354E+02 0.457E-06 0.102E+03 0.405E+01 0.000E+00 -.747E+01 -.824E-04 0.830E-08 0.649E-04 -.314E+02 0.292E-06 0.942E+02 0.354E+02 -.457E-06 -.102E+03 -.405E+01 0.000E+00 0.747E+01 0.824E-04 -.830E-08 -.649E-04 -.532E+02 -.164E-06 -.392E+02 0.599E+02 0.364E-07 0.420E+02 -.677E+01 -.106E-21 -.280E+01 0.325E-03 0.954E-08 -.347E-03 0.532E+02 0.164E-06 0.392E+02 -.599E+02 -.364E-07 -.420E+02 0.677E+01 0.106E-21 0.280E+01 -.325E-03 -.954E-08 0.347E-03 0.482E+02 0.137E-08 -.900E+02 -.534E+02 0.150E-06 0.967E+02 0.519E+01 0.212E-21 -.667E+01 0.249E-03 0.344E-08 -.293E-03 -.482E+02 -.137E-08 0.900E+02 0.534E+02 -.150E-06 -.967E+02 -.519E+01 -.212E-21 0.667E+01 -.249E-03 -.344E-08 0.293E-03 -.361E+02 0.271E+02 -.494E+02 0.405E+02 -.290E+02 0.547E+02 -.442E+01 0.190E+01 -.524E+01 -.465E-03 0.250E-03 -.717E-03 0.361E+02 0.271E+02 0.494E+02 -.405E+02 -.290E+02 -.547E+02 0.442E+01 0.190E+01 0.524E+01 0.465E-03 0.250E-03 0.717E-03 0.361E+02 -.271E+02 0.494E+02 -.405E+02 0.290E+02 -.547E+02 0.442E+01 -.190E+01 0.524E+01 0.465E-03 -.250E-03 0.717E-03 -.361E+02 -.271E+02 -.494E+02 0.405E+02 0.290E+02 0.547E+02 -.442E+01 -.190E+01 -.524E+01 -.465E-03 -.250E-03 -.717E-03 0.418E+02 0.655E+02 0.190E+02 -.460E+02 -.717E+02 -.207E+02 0.419E+01 0.615E+01 0.180E+01 0.469E-04 0.158E-03 -.113E-03 -.418E+02 0.655E+02 -.190E+02 0.460E+02 -.717E+02 0.207E+02 -.419E+01 0.615E+01 -.180E+01 -.469E-04 0.158E-03 0.113E-03 -.418E+02 -.655E+02 -.190E+02 0.460E+02 0.717E+02 0.207E+02 -.419E+01 -.615E+01 -.180E+01 -.469E-04 -.158E-03 0.113E-03 0.418E+02 -.655E+02 0.190E+02 -.460E+02 0.717E+02 -.207E+02 0.419E+01 -.615E+01 0.180E+01 0.469E-04 -.158E-03 -.113E-03 -.629E+02 -.189E+02 0.459E+02 0.700E+02 0.186E+02 -.494E+02 -.699E+01 0.281E+00 0.347E+01 0.903E-05 -.699E-04 0.104E-03 0.629E+02 -.189E+02 -.459E+02 -.700E+02 0.186E+02 0.494E+02 0.699E+01 0.281E+00 -.347E+01 -.905E-05 -.699E-04 -.104E-03 0.629E+02 0.189E+02 -.459E+02 -.700E+02 -.186E+02 0.494E+02 0.699E+01 -.281E+00 -.347E+01 -.903E-05 0.699E-04 -.104E-03 -.629E+02 0.189E+02 0.459E+02 0.700E+02 -.186E+02 -.494E+02 -.699E+01 -.281E+00 0.347E+01 0.905E-05 0.699E-04 0.104E-03 -.176E+02 -.454E+02 -.243E+02 0.188E+02 0.490E+02 0.313E+02 -.113E+01 -.354E+01 -.694E+01 -.822E-04 -.121E-03 0.134E-03 0.176E+02 -.454E+02 0.243E+02 -.188E+02 0.490E+02 -.313E+02 0.113E+01 -.354E+01 0.694E+01 0.822E-04 -.121E-03 -.134E-03 0.176E+02 0.454E+02 0.243E+02 -.188E+02 -.490E+02 -.313E+02 0.113E+01 0.354E+01 0.694E+01 0.822E-04 0.121E-03 -.134E-03 -.176E+02 0.454E+02 -.243E+02 0.188E+02 -.490E+02 0.313E+02 -.113E+01 0.354E+01 -.694E+01 -.822E-04 0.121E-03 0.134E-03 -.525E+02 0.258E+02 0.660E+02 0.581E+02 -.261E+02 -.724E+02 -.557E+01 0.213E+00 0.630E+01 -.311E-03 -.592E-04 -.953E-04 0.525E+02 0.258E+02 -.660E+02 -.581E+02 -.261E+02 0.724E+02 0.557E+01 0.213E+00 -.630E+01 0.311E-03 -.592E-04 0.953E-04 0.525E+02 -.258E+02 -.660E+02 -.581E+02 0.261E+02 0.724E+02 0.557E+01 -.213E+00 -.630E+01 0.311E-03 0.592E-04 0.953E-04 -.525E+02 -.258E+02 0.660E+02 0.581E+02 0.261E+02 -.724E+02 -.557E+01 -.213E+00 0.630E+01 -.311E-03 0.592E-04 -.953E-04 -.324E+02 0.504E+02 -.234E+02 0.352E+02 -.545E+02 0.296E+02 -.284E+01 0.404E+01 -.629E+01 0.289E-03 -.284E-03 -.510E-03 0.324E+02 0.504E+02 0.234E+02 -.352E+02 -.545E+02 -.296E+02 0.284E+01 0.404E+01 0.629E+01 -.289E-03 -.284E-03 0.510E-03 0.324E+02 -.504E+02 0.234E+02 -.352E+02 0.545E+02 -.296E+02 0.284E+01 -.404E+01 0.629E+01 -.289E-03 0.284E-03 0.510E-03 -.324E+02 -.504E+02 -.234E+02 0.352E+02 0.545E+02 0.296E+02 -.284E+01 -.404E+01 -.629E+01 0.289E-03 0.284E-03 -.510E-03 -.257E+01 0.802E+02 -.292E+01 0.328E+01 -.879E+02 0.232E+01 -.733E+00 0.767E+01 0.597E+00 0.126E-03 -.159E-03 0.313E-03 0.257E+01 0.802E+02 0.292E+01 -.328E+01 -.879E+02 -.232E+01 0.733E+00 0.767E+01 -.597E+00 -.126E-03 -.159E-03 -.313E-03 0.257E+01 -.802E+02 0.292E+01 -.328E+01 0.879E+02 -.232E+01 0.733E+00 -.767E+01 -.597E+00 -.126E-03 0.159E-03 -.313E-03 -.257E+01 -.802E+02 -.292E+01 0.328E+01 0.879E+02 0.232E+01 -.733E+00 -.767E+01 0.597E+00 0.126E-03 0.159E-03 0.313E-03 0.466E+02 -.102E+02 0.215E+02 -.533E+02 0.119E+02 -.253E+02 0.674E+01 -.177E+01 0.382E+01 0.129E-03 -.207E-03 0.375E-03 -.466E+02 -.102E+02 -.215E+02 0.533E+02 0.119E+02 0.253E+02 -.674E+01 -.177E+01 -.382E+01 -.129E-03 -.207E-03 -.375E-03 -.466E+02 0.102E+02 -.215E+02 0.533E+02 -.119E+02 0.253E+02 -.674E+01 0.177E+01 -.382E+01 -.129E-03 0.207E-03 -.375E-03 0.466E+02 0.102E+02 0.215E+02 -.533E+02 -.119E+02 -.253E+02 0.674E+01 0.177E+01 0.382E+01 0.129E-03 0.207E-03 0.375E-03 -.598E+02 -.752E-06 0.158E+02 0.669E+02 -.130E-05 -.183E+02 -.711E+01 0.000E+00 0.247E+01 -.561E-04 0.176E-07 -.426E-03 0.598E+02 0.752E-06 -.158E+02 -.669E+02 0.130E-05 0.183E+02 0.711E+01 0.000E+00 -.247E+01 0.561E-04 -.176E-07 0.426E-03 0.131E+02 0.800E-07 -.804E+02 -.136E+02 -.120E-06 0.887E+02 0.408E+00 0.000E+00 -.817E+01 0.303E-03 0.145E-07 -.141E-03 -.131E+02 -.800E-07 0.804E+02 0.136E+02 0.120E-06 -.887E+02 -.408E+00 0.000E+00 0.817E+01 -.303E-03 -.145E-07 0.141E-03 ----------------------------------------------------------------------------------------------- -.411E-11 0.271E-09 0.204E-09 -.689E-12 -.151E-12 -.114E-12 -.223E-13 0.320E-13 -.107E-13 0.727E-11 -.317E-10 -.195E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43578 -0.00000 3.86896 0.008740 0.000000 -0.001860 5.55502 -0.00000 5.50558 -0.008740 0.000000 0.001860 2.94313 -0.00000 8.91402 -0.001388 0.000000 0.001375 16.04767 -0.00000 0.46052 0.001388 0.000000 -0.001375 23.02397 4.94006 7.81209 0.002277 0.000773 -0.002586 15.87981 4.94006 1.34984 -0.002277 0.000773 0.002586 5.92332 3.09633 1.45615 -0.002277 -0.000773 0.002586 13.06748 3.09633 7.91839 0.002277 -0.000773 -0.002586 9.49540 -0.00000 4.68727 -0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.51715 4.01820 4.74042 -0.000000 0.000000 0.000000 14.47365 4.01820 4.63412 0.000000 0.000000 0.000000 19.71794 4.02053 2.15029 0.000991 -0.006752 -0.014140 19.18584 4.02053 7.01165 -0.000991 -0.006752 0.014140 9.22935 4.01586 7.11795 -0.000991 0.006752 0.014140 9.76145 4.01586 2.25659 0.000991 0.006752 -0.014140 21.34683 5.28186 4.73034 -0.026515 -0.025105 -0.002249 17.55695 5.28186 4.43159 0.026515 -0.025105 0.002249 7.60046 2.75454 4.53789 0.026515 0.025105 0.002249 11.39034 2.75454 4.83665 -0.026515 0.025105 -0.002249 17.05860 2.75504 9.27745 0.025697 0.036205 -0.040499 21.84518 2.75504 -0.11551 -0.025697 0.036205 0.040499 11.88869 5.28135 -0.00921 -0.025697 -0.036205 0.040499 7.10211 5.28135 9.38375 0.025697 -0.036205 -0.040499 3.89770 -0.00000 2.58019 -0.000937 0.000000 -0.002375 15.09310 -0.00000 6.79435 0.000937 0.000000 0.002375 2.27576 -0.00000 5.83007 0.002958 -0.000000 0.001624 16.71504 -0.00000 3.54447 -0.002958 0.000000 -0.001624 23.43567 6.24530 1.02261 -0.000523 0.000925 -0.012520 15.46811 6.24530 8.13933 0.000523 0.000925 0.012520 5.51162 1.79110 8.24563 0.000523 -0.000925 0.012520 13.47918 1.79110 1.12891 -0.000523 -0.000925 -0.012520 20.45727 3.86626 8.59996 0.007064 -0.014845 -0.001481 18.44652 3.86626 0.56197 -0.007064 -0.014845 0.001481 8.49003 4.17014 0.66827 -0.007064 0.014845 0.001481 10.50078 4.17014 8.70627 0.007064 0.014845 -0.001481 20.93414 4.17322 3.83938 0.015928 0.030542 0.020968 17.96964 4.17322 5.32256 -0.015928 0.030542 -0.020968 8.01315 3.86318 5.42886 -0.015928 -0.030542 -0.020968 10.97765 3.86318 3.94568 0.015928 -0.030542 0.020968 20.76833 5.09628 6.07650 0.023988 0.009403 -0.022918 18.13545 5.09628 3.08544 -0.023988 0.009403 0.022918 8.17896 2.94012 3.19174 -0.023988 -0.009403 0.022918 10.81184 2.94012 6.18280 0.023988 -0.009403 -0.022918 20.90250 6.59669 4.14334 0.008197 -0.013353 0.003625 18.00129 6.59669 5.01860 -0.008197 -0.013353 -0.003625 8.04480 1.43971 5.12490 -0.008197 0.013353 -0.003625 10.94601 1.43971 4.24964 0.008197 0.013353 0.003625 20.40670 1.45369 8.89929 0.006966 -0.014277 0.001751 18.49709 1.45369 0.26264 -0.006966 -0.014277 -0.001751 8.54060 6.58271 0.36894 -0.006966 0.014277 -0.001751 10.45020 6.58271 9.00560 0.006966 0.014277 0.001751 21.30858 2.95809 1.26378 0.023705 -0.005260 -0.036165 17.59520 2.95809 7.89816 -0.023705 -0.005260 0.036165 7.63871 5.07831 8.00446 -0.023705 0.005260 0.036165 11.35209 5.07831 1.37008 0.023705 0.005260 -0.036165 22.83456 5.35036 4.82890 -0.024701 -0.001434 0.005245 16.06922 5.35036 4.33304 0.024701 -0.001434 -0.005245 6.11273 2.68604 4.43934 0.024701 0.001434 -0.005245 12.87807 2.68604 4.93520 -0.024701 0.001434 0.005245 3.40286 2.70186 0.11701 -0.015630 -0.003707 -0.002526 15.58794 2.70186 9.25753 0.015630 -0.003707 0.002526 25.54444 5.33454 9.15123 0.015630 0.003707 0.002526 13.35935 5.33454 0.01070 -0.015630 0.003707 -0.002526 0.72037 -0.00000 1.94553 0.039483 -0.000000 -0.012765 18.27043 -0.00000 7.42901 -0.039483 0.000000 0.012765 10.02032 -0.00000 6.65173 0.003939 0.000000 0.002733 8.97049 -0.00000 2.72281 -0.003939 0.000000 -0.002733 3.66807 2.74805 6.13935 -0.038064 0.040465 -0.054243 15.32273 2.74805 3.23519 0.038064 0.040465 0.054243 25.27922 5.28834 3.12888 0.038064 -0.040465 0.054243 13.62456 5.28834 6.03305 -0.038064 -0.040465 -0.054243 20.44427 5.84747 1.50173 -0.014893 -0.022636 -0.025320 18.45952 5.84747 7.66021 0.014893 -0.022636 0.025320 8.50303 2.18893 7.76651 0.014893 0.022636 0.025320 10.48777 2.18893 1.60803 -0.014893 0.022636 -0.025320 19.86532 2.20735 6.23427 -0.028637 0.027277 0.021837 19.03846 2.20735 2.92766 0.028637 0.027277 -0.021837 9.08197 5.82905 3.03397 0.028637 -0.027277 -0.021837 9.90883 5.82905 6.34057 -0.028637 -0.027277 0.021837 3.61126 2.99851 3.20666 -0.046375 0.003684 -0.023877 15.37954 2.99851 6.16788 0.046375 0.003684 0.023877 25.33603 5.03789 6.06158 0.046375 -0.003684 0.023877 13.56775 5.03789 3.10035 -0.046375 -0.003684 -0.023877 12.30379 -0.00000 7.91312 -0.004475 0.000000 0.000320 6.68701 -0.00000 1.46142 0.004475 -0.000000 -0.000320 1.68424 -0.00000 2.14075 -0.014664 -0.000000 -0.009382 17.30657 -0.00000 7.23379 0.014664 0.000000 0.009382 0.26911 -0.00000 2.80530 -0.016928 -0.000000 0.021741 18.72169 -0.00000 6.56924 0.016928 0.000000 -0.021741 10.93842 -0.00000 7.04861 -0.009992 -0.000000 -0.027474 8.05238 -0.00000 2.32593 0.009992 0.000000 0.027474 9.42723 -0.00000 7.42118 -0.006794 -0.000000 0.002802 9.56357 -0.00000 1.95336 0.006794 0.000000 -0.002802 4.28709 2.45758 6.87459 0.035158 -0.029707 0.040430 14.70371 2.45758 2.49995 -0.035158 -0.029707 -0.040430 24.66020 5.57881 2.39364 -0.035158 0.029707 -0.040430 14.24358 5.57881 6.76829 0.035158 0.029707 0.040430 3.13811 1.94030 5.91517 -0.003022 -0.017638 0.003183 15.85269 1.94030 3.45937 0.003022 -0.017638 -0.003183 25.80919 6.09610 3.35307 0.003022 0.017638 -0.003183 13.09460 6.09610 5.80887 -0.003022 0.017638 0.003183 21.34132 5.81491 1.08488 -0.003196 0.003424 0.000647 17.56247 5.81491 8.07705 0.003196 0.003424 -0.000647 7.60598 2.22149 8.18335 0.003196 -0.003424 -0.000647 11.38482 2.22149 1.19119 -0.003196 -0.003424 0.000647 20.60906 6.28838 2.37013 0.012257 0.015714 0.013323 18.29473 6.28838 6.79181 -0.012257 0.015714 -0.013323 8.33823 1.74802 6.89811 -0.012257 -0.015714 -0.013323 10.65257 1.74802 2.47643 0.012257 -0.015714 0.013323 20.52817 2.17840 5.52111 0.018585 -0.001259 -0.027790 18.37562 2.17840 3.64083 -0.018585 -0.001259 0.027790 8.41912 5.85799 3.74713 -0.018585 0.001259 0.027790 10.57168 5.85799 5.62741 0.018585 0.001259 -0.027790 20.23920 1.70812 6.99822 0.003814 -0.002383 -0.013290 18.66458 1.70812 2.16372 -0.003814 -0.002383 0.013290 8.70809 6.32828 2.27002 -0.003814 0.002383 0.013290 10.28271 6.32828 7.10452 0.003814 0.002383 -0.013290 3.69657 2.01599 3.12427 0.004444 -0.001291 0.005127 15.29423 2.01599 6.25027 -0.004444 -0.001291 -0.005127 25.25072 6.02040 6.14396 -0.004444 0.001291 -0.005127 13.65306 6.02040 3.01797 0.004444 0.001291 0.005127 22.68434 3.20651 2.51672 0.037298 -0.000037 0.020272 16.21945 3.20651 6.64522 -0.037298 -0.000037 -0.020272 6.26296 4.82988 6.75152 -0.037298 0.000037 -0.020272 12.72784 4.82988 2.62302 0.037298 0.000037 0.020272 13.24988 -0.00000 7.61573 0.033284 0.000000 -0.036253 5.74092 -0.00000 1.75881 -0.033284 -0.000000 0.036253 12.28236 -0.00000 8.89296 -0.015913 -0.000000 0.039064 6.70844 -0.00000 0.48158 0.015913 0.000000 -0.039064 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8543993145 eV energy without entropy= -689.8543993145 energy(sigma->0) = -689.85439931 d Force =-0.9101729E-04[-0.587E-03, 0.405E-03] d Energy =-0.4253847E-04-0.485E-04 d Force = 0.2861668E+01[ 0.285E+01, 0.287E+01] d Ewald = 0.1976745E+01 0.885E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1356361E-02 (-0.5620140E-01) number of electron 560.0000000 magnetization augmentation part 35.0792968 magnetization free energy = -0.677555228571E+03 energy without entropy= -0.677555228571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.1070842E-02 (-0.1238208E-02) number of electron 560.0000000 magnetization augmentation part 35.0815997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8646 0.8646 free energy = -0.677556299412E+03 energy without entropy= -0.677556299412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.8165721E-04 (-0.2134643E-04) number of electron 560.0000000 magnetization augmentation part 35.0821886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 1.0256 1.9097 free energy = -0.677556217755E+03 energy without entropy= -0.677556217755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3305815E-04 (-0.2157414E-04) number of electron 560.0000000 magnetization augmentation part 35.0820153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 2.1634 0.9744 0.9744 free energy = -0.677556184697E+03 energy without entropy= -0.677556184697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) :-0.1820445E-05 (-0.3554612E-05) number of electron 560.0000000 magnetization augmentation part 35.0820153 magnetization free energy = -0.677556186518E+03 energy without entropy= -0.677556186518E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5380 2 -35.5380 3 -35.1562 4 -35.1562 5 -35.0897 6 -35.0897 7 -35.0897 8 -35.0897 9 -39.1832 10 -39.2124 11 -39.0904 12 -39.0904 13 -39.0794 14 -39.0794 15 -39.0794 16 -39.0794 17 -95.1673 18 -95.1673 19 -95.1673 20 -95.1673 21 -94.8717 22 -94.8717 23 -94.8717 24 -94.8717 25 -93.8944 26 -93.8944 27 -93.3496 28 -93.3496 29 -93.2613 30 -93.2613 31 -93.2613 32 -93.2613 33 -74.4347 34 -74.4347 35 -74.4347 36 -74.4347 37 -74.6588 38 -74.6588 39 -74.6588 40 -74.6588 41 -74.6497 42 -74.6497 43 -74.6497 44 -74.6497 45 -74.8484 46 -74.8484 47 -74.8484 48 -74.8484 49 -74.6075 50 -74.6075 51 -74.6075 52 -74.6075 53 -74.5269 54 -74.5269 55 -74.5269 56 -74.5269 57 -74.7381 58 -74.7381 59 -74.7381 60 -74.7381 61 -74.2025 62 -74.2025 63 -74.2025 64 -74.2025 65 -75.2480 66 -75.2480 67 -74.9221 68 -74.9221 69 -75.1344 70 -75.1344 71 -75.1344 72 -75.1344 73 -74.8725 74 -74.8725 75 -74.8725 76 -74.8725 77 -75.3701 78 -75.3701 79 -75.3701 80 -75.3701 81 -75.1601 82 -75.1601 83 -75.1601 84 -75.1601 85 -75.1230 86 -75.1230 87 -38.7671 88 -38.7671 89 -39.1578 90 -39.1578 91 -38.0616 92 -38.0616 93 -39.0005 94 -39.0005 95 -38.2949 96 -38.2949 97 -38.2949 98 -38.2949 99 -38.6014 100 -38.6014 101 -38.6014 102 -38.6014 103 -38.2544 104 -38.2545 105 -38.2544 106 -38.2545 107 -38.5215 108 -38.5215 109 -38.5215 110 -38.5215 111 -39.1307 112 -39.1307 113 -39.1307 114 -39.1307 115 -38.8250 116 -38.8250 117 -38.8250 118 -38.8250 119 -38.6422 120 -38.6422 121 -38.6422 122 -38.6422 123 -38.4982 124 -38.4982 125 -38.4982 126 -38.4982 127 -38.6293 128 -38.6293 129 -38.8005 130 -38.8005 E-fermi : -0.1693 XC(G=0): -8.5155 alpha+bet : -7.6875 Fermi energy: -0.1693217940 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2541 2.00000 2 -28.2541 2.00000 3 -27.8903 2.00000 4 -27.8902 2.00000 5 -27.8184 2.00000 6 -27.8184 2.00000 7 -27.8124 2.00000 8 -27.8123 2.00000 9 -23.5795 2.00000 10 -23.5709 2.00000 11 -23.5136 2.00000 12 -23.5107 2.00000 13 -23.2679 2.00000 14 -23.2624 2.00000 15 -23.2084 2.00000 16 -23.2040 2.00000 17 -20.1336 2.00000 18 -20.1082 2.00000 19 -20.0735 2.00000 20 -20.0492 2.00000 21 -19.9722 2.00000 22 -19.9532 2.00000 23 -19.9278 2.00000 24 -19.9236 2.00000 25 -19.8886 2.00000 26 -19.8685 2.00000 27 -19.8268 2.00000 28 -19.8249 2.00000 29 -19.7501 2.00000 30 -19.7468 2.00000 31 -19.7151 2.00000 32 -19.7023 2.00000 33 -19.6996 2.00000 34 -19.6908 2.00000 35 -19.6776 2.00000 36 -19.6602 2.00000 37 -19.4433 2.00000 38 -19.4152 2.00000 39 -19.3975 2.00000 40 -19.3934 2.00000 41 -19.3442 2.00000 42 -19.3424 2.00000 43 -19.3222 2.00000 44 -19.3187 2.00000 45 -19.3007 2.00000 46 -19.2988 2.00000 47 -19.2543 2.00000 48 -19.2451 2.00000 49 -19.2216 2.00000 50 -19.1825 2.00000 51 -19.1154 2.00000 52 -19.0906 2.00000 53 -19.0851 2.00000 54 -19.0776 2.00000 55 -19.0318 2.00000 56 -19.0292 2.00000 57 -19.0267 2.00000 58 -19.0150 2.00000 59 -18.9812 2.00000 60 -18.9613 2.00000 61 -18.9251 2.00000 62 -18.9013 2.00000 63 -13.5437 2.00000 64 -13.5424 2.00000 65 -13.0084 2.00000 66 -13.0034 2.00000 67 -12.9306 2.00000 68 -12.9285 2.00000 69 -12.8744 2.00000 70 -12.8716 2.00000 71 -11.7548 2.00000 72 -11.7530 2.00000 73 -11.7528 2.00000 74 -11.7527 2.00000 75 -11.7286 2.00000 76 -11.7284 2.00000 77 -11.4263 2.00000 78 -11.4201 2.00000 79 -11.4022 2.00000 80 -11.3976 2.00000 81 -11.3909 2.00000 82 -11.3906 2.00000 83 -11.3815 2.00000 84 -11.3776 2.00000 85 -11.3581 2.00000 86 -11.3572 2.00000 87 -11.3318 2.00000 88 -11.3274 2.00000 89 -11.3050 2.00000 90 -11.3022 2.00000 91 -11.3022 2.00000 92 -11.2996 2.00000 93 -11.2909 2.00000 94 -11.2882 2.00000 95 -9.6303 2.00000 96 -9.4621 2.00000 97 -9.4222 2.00000 98 -9.2592 2.00000 99 -9.2572 2.00000 100 -9.0248 2.00000 101 -9.0146 2.00000 102 -8.8656 2.00000 103 -8.1803 2.00000 104 -8.0504 2.00000 105 -7.9728 2.00000 106 -7.9003 2.00000 107 -7.8957 2.00000 108 -7.8652 2.00000 109 -7.8209 2.00000 110 -7.7959 2.00000 111 -7.7832 2.00000 112 -7.6916 2.00000 113 -7.6700 2.00000 114 -7.6502 2.00000 115 -7.6471 2.00000 116 -7.6199 2.00000 117 -7.5723 2.00000 118 -7.5391 2.00000 119 -7.5039 2.00000 120 -7.4950 2.00000 121 -7.4307 2.00000 122 -7.3477 2.00000 123 -7.3460 2.00000 124 -7.2389 2.00000 125 -7.1553 2.00000 126 -7.1551 2.00000 127 -7.1240 2.00000 128 -7.0400 2.00000 129 -6.9453 2.00000 130 -6.9004 2.00000 131 -6.8111 2.00000 132 -6.8043 2.00000 133 -6.7701 2.00000 134 -6.7472 2.00000 135 -6.7021 2.00000 136 -6.6681 2.00000 137 -6.5487 2.00000 138 -6.5437 2.00000 139 -6.5416 2.00000 140 -6.4204 2.00000 141 -6.3988 2.00000 142 -6.3924 2.00000 143 -6.2721 2.00000 144 -6.2647 2.00000 145 -6.1078 2.00000 146 -6.1038 2.00000 147 -5.9192 2.00000 148 -5.8792 2.00000 149 -5.5346 2.00000 150 -5.4991 2.00000 151 -5.3641 2.00000 152 -5.3458 2.00000 153 -5.1362 2.00000 154 -5.0783 2.00000 155 -5.0691 2.00000 156 -5.0141 2.00000 157 -5.0094 2.00000 158 -4.8467 2.00000 159 -4.7489 2.00000 160 -4.7324 2.00000 161 -4.7296 2.00000 162 -4.6235 2.00000 163 -4.6113 2.00000 164 -4.5714 2.00000 165 -4.5081 2.00000 166 -4.4823 2.00000 167 -4.3254 2.00000 168 -4.3098 2.00000 169 -3.9794 2.00000 170 -3.8863 2.00000 171 -3.8542 2.00000 172 -3.8221 2.00000 173 -3.7864 2.00000 174 -3.7612 2.00000 175 -3.6835 2.00000 176 -3.6562 2.00000 177 -3.6360 2.00000 178 -3.6042 2.00000 179 -3.5673 2.00000 180 -3.5187 2.00000 181 -3.4272 2.00000 182 -3.4142 2.00000 183 -3.4111 2.00000 184 -3.4021 2.00000 185 -3.3660 2.00000 186 -3.3450 2.00000 187 -3.3246 2.00000 188 -3.2916 2.00000 189 -3.2850 2.00000 190 -3.2618 2.00000 191 -3.2077 2.00000 192 -3.1598 2.00000 193 -3.1429 2.00000 194 -3.1214 2.00000 195 -3.0812 2.00000 196 -3.0103 2.00000 197 -2.9965 2.00000 198 -2.9892 2.00000 199 -2.9653 2.00000 200 -2.9154 2.00000 201 -2.8969 2.00000 202 -2.8313 2.00000 203 -2.7635 2.00000 204 -2.7587 2.00000 205 -2.7460 2.00000 206 -2.7127 2.00000 207 -2.6982 2.00000 208 -2.6846 2.00000 209 -2.5670 2.00000 210 -2.5522 2.00000 211 -2.4682 2.00000 212 -2.4404 2.00000 213 -2.4314 2.00000 214 -2.4241 2.00000 215 -2.3721 2.00000 216 -2.3562 2.00000 217 -2.3517 2.00000 218 -2.2853 2.00000 219 -2.2685 2.00000 220 -2.1985 2.00000 221 -2.1196 2.00000 222 -2.1015 2.00000 223 -2.1002 2.00000 224 -1.9709 2.00000 225 -1.9699 2.00000 226 -1.9556 2.00000 227 -1.9335 2.00000 228 -1.9269 2.00000 229 -1.7165 2.00000 230 -1.7117 2.00000 231 -1.7100 2.00000 232 -1.6885 2.00000 233 -1.6563 2.00000 234 -1.6514 2.00000 235 -1.6020 2.00000 236 -1.5612 2.00000 237 -1.4591 2.00000 238 -1.4586 2.00000 239 -1.4538 2.00000 240 -1.3817 2.00000 241 -1.3497 2.00000 242 -1.3435 2.00000 243 -1.3349 2.00000 244 -1.3311 2.00000 245 -1.2968 2.00000 246 -1.2524 2.00000 247 -1.2503 2.00000 248 -1.2276 2.00000 249 -1.2238 2.00000 250 -1.2060 2.00000 251 -1.1680 2.00000 252 -1.1378 2.00000 253 -1.1261 2.00000 254 -1.1097 2.00000 255 -1.1006 2.00000 256 -1.0895 2.00000 257 -1.0711 2.00000 258 -1.0610 2.00000 259 -1.0385 2.00000 260 -1.0340 2.00000 261 -1.0175 2.00000 262 -1.0140 2.00000 263 -1.0135 2.00000 264 -1.0069 2.00000 265 -0.9924 2.00000 266 -0.9771 2.00000 267 -0.9297 2.00000 268 -0.9238 2.00000 269 -0.8996 2.00000 270 -0.8754 2.00000 271 -0.8367 2.00000 272 -0.8360 2.00000 273 -0.8303 2.00000 274 -0.8005 2.00000 275 -0.7265 2.00000 276 -0.7238 2.00000 277 -0.7217 2.00000 278 -0.7209 2.00000 279 -0.5267 2.00000 280 -0.5163 2.00000 281 4.4178 0.00000 282 5.5514 0.00000 283 5.7285 0.00000 284 6.0302 0.00000 285 6.1486 0.00000 286 6.3141 0.00000 287 6.3783 0.00000 288 6.4414 0.00000 289 6.5854 0.00000 290 6.6754 0.00000 291 6.7941 0.00000 292 6.8741 0.00000 293 6.9490 0.00000 294 6.9658 0.00000 295 7.1084 0.00000 296 7.1384 0.00000 297 7.1610 0.00000 298 7.2107 0.00000 299 7.3670 0.00000 300 7.4373 0.00000 301 7.4433 0.00000 302 7.4542 0.00000 303 7.5326 0.00000 304 7.5346 0.00000 305 7.5538 0.00000 306 7.5885 0.00000 307 7.5906 0.00000 308 7.6830 0.00000 309 7.7267 0.00000 310 7.7461 0.00000 311 7.7831 0.00000 312 7.7878 0.00000 313 7.8050 0.00000 314 7.8917 0.00000 315 7.8986 0.00000 316 7.9019 0.00000 317 7.9523 0.00000 318 7.9582 0.00000 319 7.9874 0.00000 320 8.0212 0.00000 321 8.0326 0.00000 322 8.0750 0.00000 323 8.1048 0.00000 324 8.1767 0.00000 325 8.2177 0.00000 326 8.2199 0.00000 327 8.2259 0.00000 328 8.2454 0.00000 329 8.3257 0.00000 330 8.3599 0.00000 331 8.4071 0.00000 332 8.4514 0.00000 333 8.4566 0.00000 334 8.4692 0.00000 335 8.4817 0.00000 336 8.5383 0.00000 337 8.5518 0.00000 338 8.5658 0.00000 339 8.6655 0.00000 340 8.6893 0.00000 341 8.6900 0.00000 342 8.7189 0.00000 343 8.7281 0.00000 344 8.7507 0.00000 345 8.7759 0.00000 346 8.8168 0.00000 347 8.8544 0.00000 348 8.8944 0.00000 349 8.9123 0.00000 350 8.9941 0.00000 351 8.9954 0.00000 352 9.0021 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2541 2.00000 2 -28.2541 2.00000 3 -27.8903 2.00000 4 -27.8903 2.00000 5 -27.8184 2.00000 6 -27.8184 2.00000 7 -27.8124 2.00000 8 -27.8123 2.00000 9 -23.5788 2.00000 10 -23.5717 2.00000 11 -23.5143 2.00000 12 -23.5099 2.00000 13 -23.2683 2.00000 14 -23.2620 2.00000 15 -23.2080 2.00000 16 -23.2044 2.00000 17 -20.1334 2.00000 18 -20.1077 2.00000 19 -20.0737 2.00000 20 -20.0502 2.00000 21 -19.9707 2.00000 22 -19.9523 2.00000 23 -19.9269 2.00000 24 -19.9255 2.00000 25 -19.8890 2.00000 26 -19.8685 2.00000 27 -19.8266 2.00000 28 -19.8258 2.00000 29 -19.7486 2.00000 30 -19.7481 2.00000 31 -19.7184 2.00000 32 -19.7027 2.00000 33 -19.6957 2.00000 34 -19.6875 2.00000 35 -19.6815 2.00000 36 -19.6596 2.00000 37 -19.4413 2.00000 38 -19.4154 2.00000 39 -19.3994 2.00000 40 -19.3941 2.00000 41 -19.3481 2.00000 42 -19.3390 2.00000 43 -19.3212 2.00000 44 -19.3198 2.00000 45 -19.3009 2.00000 46 -19.2964 2.00000 47 -19.2609 2.00000 48 -19.2412 2.00000 49 -19.2150 2.00000 50 -19.1875 2.00000 51 -19.1146 2.00000 52 -19.0907 2.00000 53 -19.0849 2.00000 54 -19.0784 2.00000 55 -19.0324 2.00000 56 -19.0288 2.00000 57 -19.0268 2.00000 58 -19.0143 2.00000 59 -18.9813 2.00000 60 -18.9611 2.00000 61 -18.9251 2.00000 62 -18.9015 2.00000 63 -13.5431 2.00000 64 -13.5431 2.00000 65 -13.0062 2.00000 66 -13.0057 2.00000 67 -12.9297 2.00000 68 -12.9294 2.00000 69 -12.8731 2.00000 70 -12.8726 2.00000 71 -11.7542 2.00000 72 -11.7537 2.00000 73 -11.7529 2.00000 74 -11.7526 2.00000 75 -11.7285 2.00000 76 -11.7284 2.00000 77 -11.4239 2.00000 78 -11.4237 2.00000 79 -11.4004 2.00000 80 -11.4003 2.00000 81 -11.3883 2.00000 82 -11.3878 2.00000 83 -11.3821 2.00000 84 -11.3813 2.00000 85 -11.3574 2.00000 86 -11.3573 2.00000 87 -11.3295 2.00000 88 -11.3295 2.00000 89 -11.3038 2.00000 90 -11.3033 2.00000 91 -11.3016 2.00000 92 -11.3013 2.00000 93 -11.2893 2.00000 94 -11.2893 2.00000 95 -9.6195 2.00000 96 -9.4892 2.00000 97 -9.4089 2.00000 98 -9.2903 2.00000 99 -9.1997 2.00000 100 -9.0738 2.00000 101 -8.9865 2.00000 102 -8.8697 2.00000 103 -8.1715 2.00000 104 -8.0522 2.00000 105 -8.0026 2.00000 106 -7.8995 2.00000 107 -7.8764 2.00000 108 -7.8623 2.00000 109 -7.8147 2.00000 110 -7.8125 2.00000 111 -7.7417 2.00000 112 -7.7395 2.00000 113 -7.6544 2.00000 114 -7.6497 2.00000 115 -7.6242 2.00000 116 -7.6158 2.00000 117 -7.5654 2.00000 118 -7.5615 2.00000 119 -7.5030 2.00000 120 -7.4948 2.00000 121 -7.4199 2.00000 122 -7.3626 2.00000 123 -7.3114 2.00000 124 -7.2525 2.00000 125 -7.1730 2.00000 126 -7.1500 2.00000 127 -7.1284 2.00000 128 -7.1206 2.00000 129 -6.8908 2.00000 130 -6.8735 2.00000 131 -6.8335 2.00000 132 -6.8045 2.00000 133 -6.7636 2.00000 134 -6.7137 2.00000 135 -6.7022 2.00000 136 -6.6655 2.00000 137 -6.5920 2.00000 138 -6.5497 2.00000 139 -6.5256 2.00000 140 -6.4171 2.00000 141 -6.4062 2.00000 142 -6.3904 2.00000 143 -6.2683 2.00000 144 -6.2663 2.00000 145 -6.1142 2.00000 146 -6.0954 2.00000 147 -5.9114 2.00000 148 -5.8875 2.00000 149 -5.5234 2.00000 150 -5.5066 2.00000 151 -5.3837 2.00000 152 -5.3424 2.00000 153 -5.1118 2.00000 154 -5.0976 2.00000 155 -5.0702 2.00000 156 -5.0202 2.00000 157 -4.9362 2.00000 158 -4.9045 2.00000 159 -4.7539 2.00000 160 -4.7473 2.00000 161 -4.6653 2.00000 162 -4.6432 2.00000 163 -4.6040 2.00000 164 -4.5862 2.00000 165 -4.5088 2.00000 166 -4.4995 2.00000 167 -4.3330 2.00000 168 -4.3062 2.00000 169 -3.9895 2.00000 170 -3.8996 2.00000 171 -3.8344 2.00000 172 -3.8189 2.00000 173 -3.7824 2.00000 174 -3.7574 2.00000 175 -3.6992 2.00000 176 -3.6912 2.00000 177 -3.6027 2.00000 178 -3.5990 2.00000 179 -3.5735 2.00000 180 -3.5389 2.00000 181 -3.4200 2.00000 182 -3.4192 2.00000 183 -3.3974 2.00000 184 -3.3874 2.00000 185 -3.3476 2.00000 186 -3.3449 2.00000 187 -3.3246 2.00000 188 -3.3164 2.00000 189 -3.2764 2.00000 190 -3.2588 2.00000 191 -3.2163 2.00000 192 -3.1433 2.00000 193 -3.1350 2.00000 194 -3.1101 2.00000 195 -3.0821 2.00000 196 -3.0426 2.00000 197 -3.0396 2.00000 198 -2.9915 2.00000 199 -2.9453 2.00000 200 -2.8907 2.00000 201 -2.8670 2.00000 202 -2.8541 2.00000 203 -2.7529 2.00000 204 -2.7527 2.00000 205 -2.7315 2.00000 206 -2.7174 2.00000 207 -2.7047 2.00000 208 -2.6891 2.00000 209 -2.5765 2.00000 210 -2.5451 2.00000 211 -2.4584 2.00000 212 -2.4558 2.00000 213 -2.4097 2.00000 214 -2.4084 2.00000 215 -2.3670 2.00000 216 -2.3658 2.00000 217 -2.3597 2.00000 218 -2.3218 2.00000 219 -2.2750 2.00000 220 -2.1778 2.00000 221 -2.1179 2.00000 222 -2.1075 2.00000 223 -2.0901 2.00000 224 -1.9798 2.00000 225 -1.9746 2.00000 226 -1.9467 2.00000 227 -1.9461 2.00000 228 -1.9291 2.00000 229 -1.7119 2.00000 230 -1.7095 2.00000 231 -1.6981 2.00000 232 -1.6805 2.00000 233 -1.6729 2.00000 234 -1.6304 2.00000 235 -1.5854 2.00000 236 -1.5820 2.00000 237 -1.4755 2.00000 238 -1.4733 2.00000 239 -1.4382 2.00000 240 -1.3718 2.00000 241 -1.3713 2.00000 242 -1.3485 2.00000 243 -1.3199 2.00000 244 -1.3180 2.00000 245 -1.2887 2.00000 246 -1.2672 2.00000 247 -1.2535 2.00000 248 -1.2451 2.00000 249 -1.2177 2.00000 250 -1.1866 2.00000 251 -1.1759 2.00000 252 -1.1403 2.00000 253 -1.1341 2.00000 254 -1.1325 2.00000 255 -1.0993 2.00000 256 -1.0938 2.00000 257 -1.0864 2.00000 258 -1.0453 2.00000 259 -1.0374 2.00000 260 -1.0267 2.00000 261 -1.0158 2.00000 262 -1.0042 2.00000 263 -0.9974 2.00000 264 -0.9945 2.00000 265 -0.9703 2.00000 266 -0.9570 2.00000 267 -0.9475 2.00000 268 -0.9305 2.00000 269 -0.9118 2.00000 270 -0.8873 2.00000 271 -0.8672 2.00000 272 -0.8353 2.00000 273 -0.8337 2.00000 274 -0.7964 2.00000 275 -0.7418 2.00000 276 -0.7336 2.00000 277 -0.7213 2.00000 278 -0.6731 2.00000 279 -0.5357 2.00000 280 -0.5244 2.00000 281 4.7655 0.00000 282 4.9302 0.00000 283 5.8439 0.00000 284 5.9118 0.00000 285 6.1780 0.00000 286 6.3645 0.00000 287 6.3907 0.00000 288 6.5045 0.00000 289 6.6434 0.00000 290 6.7652 0.00000 291 6.8744 0.00000 292 6.9704 0.00000 293 7.0096 0.00000 294 7.0353 0.00000 295 7.0544 0.00000 296 7.1839 0.00000 297 7.1894 0.00000 298 7.2942 0.00000 299 7.3065 0.00000 300 7.3201 0.00000 301 7.3884 0.00000 302 7.4006 0.00000 303 7.4992 0.00000 304 7.5565 0.00000 305 7.5692 0.00000 306 7.6028 0.00000 307 7.6454 0.00000 308 7.6527 0.00000 309 7.6698 0.00000 310 7.7254 0.00000 311 7.7492 0.00000 312 7.7678 0.00000 313 7.7919 0.00000 314 7.8119 0.00000 315 7.8430 0.00000 316 7.8962 0.00000 317 7.9172 0.00000 318 7.9629 0.00000 319 7.9972 0.00000 320 8.0217 0.00000 321 8.0493 0.00000 322 8.1017 0.00000 323 8.1078 0.00000 324 8.1598 0.00000 325 8.2227 0.00000 326 8.2236 0.00000 327 8.2461 0.00000 328 8.2663 0.00000 329 8.3220 0.00000 330 8.3296 0.00000 331 8.3457 0.00000 332 8.3963 0.00000 333 8.4344 0.00000 334 8.4776 0.00000 335 8.5123 0.00000 336 8.5618 0.00000 337 8.5662 0.00000 338 8.6044 0.00000 339 8.6326 0.00000 340 8.6960 0.00000 341 8.7115 0.00000 342 8.7123 0.00000 343 8.7246 0.00000 344 8.7614 0.00000 345 8.7795 0.00000 346 8.8128 0.00000 347 8.8863 0.00000 348 8.9127 0.00000 349 8.9230 0.00000 350 8.9556 0.00000 351 8.9753 0.00000 352 9.0197 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2541 2.00000 2 -28.2541 2.00000 3 -27.8903 2.00000 4 -27.8902 2.00000 5 -27.8184 2.00000 6 -27.8184 2.00000 7 -27.8124 2.00000 8 -27.8123 2.00000 9 -23.5781 2.00000 10 -23.5724 2.00000 11 -23.5151 2.00000 12 -23.5092 2.00000 13 -23.2688 2.00000 14 -23.2615 2.00000 15 -23.2076 2.00000 16 -23.2049 2.00000 17 -20.1337 2.00000 18 -20.1079 2.00000 19 -20.0733 2.00000 20 -20.0496 2.00000 21 -19.9696 2.00000 22 -19.9530 2.00000 23 -19.9275 2.00000 24 -19.9258 2.00000 25 -19.8896 2.00000 26 -19.8678 2.00000 27 -19.8286 2.00000 28 -19.8245 2.00000 29 -19.7496 2.00000 30 -19.7467 2.00000 31 -19.7208 2.00000 32 -19.7024 2.00000 33 -19.6898 2.00000 34 -19.6874 2.00000 35 -19.6861 2.00000 36 -19.6588 2.00000 37 -19.4393 2.00000 38 -19.4156 2.00000 39 -19.4011 2.00000 40 -19.3945 2.00000 41 -19.3525 2.00000 42 -19.3360 2.00000 43 -19.3222 2.00000 44 -19.3176 2.00000 45 -19.3013 2.00000 46 -19.2949 2.00000 47 -19.2671 2.00000 48 -19.2342 2.00000 49 -19.2109 2.00000 50 -19.1931 2.00000 51 -19.1153 2.00000 52 -19.0905 2.00000 53 -19.0849 2.00000 54 -19.0783 2.00000 55 -19.0329 2.00000 56 -19.0286 2.00000 57 -19.0269 2.00000 58 -19.0135 2.00000 59 -18.9814 2.00000 60 -18.9610 2.00000 61 -18.9251 2.00000 62 -18.9016 2.00000 63 -13.5437 2.00000 64 -13.5425 2.00000 65 -13.0081 2.00000 66 -13.0039 2.00000 67 -12.9301 2.00000 68 -12.9287 2.00000 69 -12.8747 2.00000 70 -12.8711 2.00000 71 -11.7541 2.00000 72 -11.7536 2.00000 73 -11.7533 2.00000 74 -11.7525 2.00000 75 -11.7286 2.00000 76 -11.7283 2.00000 77 -11.4260 2.00000 78 -11.4204 2.00000 79 -11.4025 2.00000 80 -11.3973 2.00000 81 -11.3912 2.00000 82 -11.3904 2.00000 83 -11.3810 2.00000 84 -11.3786 2.00000 85 -11.3579 2.00000 86 -11.3578 2.00000 87 -11.3320 2.00000 88 -11.3272 2.00000 89 -11.3054 2.00000 90 -11.3030 2.00000 91 -11.3016 2.00000 92 -11.2992 2.00000 93 -11.2910 2.00000 94 -11.2882 2.00000 95 -9.6293 2.00000 96 -9.4575 2.00000 97 -9.4147 2.00000 98 -9.2722 2.00000 99 -9.2332 2.00000 100 -9.0584 2.00000 101 -9.0452 2.00000 102 -8.8219 2.00000 103 -8.1730 2.00000 104 -8.0578 2.00000 105 -7.9875 2.00000 106 -7.9108 2.00000 107 -7.8940 2.00000 108 -7.8603 2.00000 109 -7.8186 2.00000 110 -7.8007 2.00000 111 -7.7888 2.00000 112 -7.6577 2.00000 113 -7.6563 2.00000 114 -7.6526 2.00000 115 -7.6386 2.00000 116 -7.6188 2.00000 117 -7.5653 2.00000 118 -7.5502 2.00000 119 -7.5068 2.00000 120 -7.4757 2.00000 121 -7.4163 2.00000 122 -7.3892 2.00000 123 -7.3535 2.00000 124 -7.2573 2.00000 125 -7.1458 2.00000 126 -7.1445 2.00000 127 -7.1299 2.00000 128 -7.0590 2.00000 129 -6.9827 2.00000 130 -6.9087 2.00000 131 -6.7753 2.00000 132 -6.7730 2.00000 133 -6.7718 2.00000 134 -6.7171 2.00000 135 -6.6856 2.00000 136 -6.6792 2.00000 137 -6.6005 2.00000 138 -6.5547 2.00000 139 -6.5316 2.00000 140 -6.4108 2.00000 141 -6.4065 2.00000 142 -6.3834 2.00000 143 -6.2764 2.00000 144 -6.2609 2.00000 145 -6.1235 2.00000 146 -6.0842 2.00000 147 -5.9036 2.00000 148 -5.8958 2.00000 149 -5.5562 2.00000 150 -5.4552 2.00000 151 -5.4046 2.00000 152 -5.3393 2.00000 153 -5.1333 2.00000 154 -5.1016 2.00000 155 -5.0317 2.00000 156 -5.0252 2.00000 157 -4.9625 2.00000 158 -4.8573 2.00000 159 -4.7958 2.00000 160 -4.7399 2.00000 161 -4.6716 2.00000 162 -4.6365 2.00000 163 -4.6230 2.00000 164 -4.5477 2.00000 165 -4.5199 2.00000 166 -4.5070 2.00000 167 -4.3371 2.00000 168 -4.3039 2.00000 169 -4.0047 2.00000 170 -3.8793 2.00000 171 -3.8548 2.00000 172 -3.8155 2.00000 173 -3.7797 2.00000 174 -3.7736 2.00000 175 -3.6828 2.00000 176 -3.6550 2.00000 177 -3.6329 2.00000 178 -3.5891 2.00000 179 -3.5605 2.00000 180 -3.5538 2.00000 181 -3.4508 2.00000 182 -3.4197 2.00000 183 -3.3974 2.00000 184 -3.3859 2.00000 185 -3.3569 2.00000 186 -3.3337 2.00000 187 -3.3214 2.00000 188 -3.3063 2.00000 189 -3.2682 2.00000 190 -3.2525 2.00000 191 -3.2172 2.00000 192 -3.1749 2.00000 193 -3.1468 2.00000 194 -3.0972 2.00000 195 -3.0713 2.00000 196 -3.0342 2.00000 197 -3.0172 2.00000 198 -2.9685 2.00000 199 -2.9631 2.00000 200 -2.8845 2.00000 201 -2.8806 2.00000 202 -2.8266 2.00000 203 -2.7629 2.00000 204 -2.7535 2.00000 205 -2.7509 2.00000 206 -2.7171 2.00000 207 -2.7088 2.00000 208 -2.6753 2.00000 209 -2.5889 2.00000 210 -2.5384 2.00000 211 -2.4830 2.00000 212 -2.4469 2.00000 213 -2.4000 2.00000 214 -2.3977 2.00000 215 -2.3799 2.00000 216 -2.3697 2.00000 217 -2.3622 2.00000 218 -2.2707 2.00000 219 -2.2613 2.00000 220 -2.2140 2.00000 221 -2.1179 2.00000 222 -2.1035 2.00000 223 -2.0939 2.00000 224 -1.9862 2.00000 225 -1.9832 2.00000 226 -1.9684 2.00000 227 -1.9370 2.00000 228 -1.9258 2.00000 229 -1.7095 2.00000 230 -1.7027 2.00000 231 -1.7021 2.00000 232 -1.6826 2.00000 233 -1.6750 2.00000 234 -1.6296 2.00000 235 -1.5810 2.00000 236 -1.5789 2.00000 237 -1.4720 2.00000 238 -1.4669 2.00000 239 -1.4522 2.00000 240 -1.3981 2.00000 241 -1.3760 2.00000 242 -1.3317 2.00000 243 -1.3268 2.00000 244 -1.3257 2.00000 245 -1.2913 2.00000 246 -1.2754 2.00000 247 -1.2330 2.00000 248 -1.2262 2.00000 249 -1.2240 2.00000 250 -1.1892 2.00000 251 -1.1712 2.00000 252 -1.1483 2.00000 253 -1.1430 2.00000 254 -1.1199 2.00000 255 -1.0977 2.00000 256 -1.0720 2.00000 257 -1.0720 2.00000 258 -1.0654 2.00000 259 -1.0425 2.00000 260 -1.0416 2.00000 261 -1.0311 2.00000 262 -1.0254 2.00000 263 -0.9829 2.00000 264 -0.9748 2.00000 265 -0.9748 2.00000 266 -0.9531 2.00000 267 -0.9517 2.00000 268 -0.9128 2.00000 269 -0.8969 2.00000 270 -0.8834 2.00000 271 -0.8754 2.00000 272 -0.8560 2.00000 273 -0.8337 2.00000 274 -0.7971 2.00000 275 -0.7414 2.00000 276 -0.7361 2.00000 277 -0.7199 2.00000 278 -0.6815 2.00000 279 -0.5328 2.00000 280 -0.5169 2.00000 281 4.9534 0.00000 282 5.1244 0.00000 283 5.2074 0.00000 284 5.7199 0.00000 285 6.3037 0.00000 286 6.3779 0.00000 287 6.5938 0.00000 288 6.6633 0.00000 289 6.7370 0.00000 290 6.8458 0.00000 291 6.8619 0.00000 292 6.8845 0.00000 293 7.0055 0.00000 294 7.1132 0.00000 295 7.1295 0.00000 296 7.1359 0.00000 297 7.1661 0.00000 298 7.2470 0.00000 299 7.2576 0.00000 300 7.3072 0.00000 301 7.3608 0.00000 302 7.4920 0.00000 303 7.5213 0.00000 304 7.5369 0.00000 305 7.5972 0.00000 306 7.6217 0.00000 307 7.6323 0.00000 308 7.6677 0.00000 309 7.6837 0.00000 310 7.6897 0.00000 311 7.7635 0.00000 312 7.7742 0.00000 313 7.7778 0.00000 314 7.8235 0.00000 315 7.8291 0.00000 316 7.8723 0.00000 317 7.9050 0.00000 318 7.9094 0.00000 319 7.9147 0.00000 320 8.0176 0.00000 321 8.0204 0.00000 322 8.0501 0.00000 323 8.1630 0.00000 324 8.2021 0.00000 325 8.2047 0.00000 326 8.2227 0.00000 327 8.2423 0.00000 328 8.2558 0.00000 329 8.3581 0.00000 330 8.3775 0.00000 331 8.3930 0.00000 332 8.4476 0.00000 333 8.4731 0.00000 334 8.4996 0.00000 335 8.5017 0.00000 336 8.5073 0.00000 337 8.5513 0.00000 338 8.5523 0.00000 339 8.6110 0.00000 340 8.6188 0.00000 341 8.6651 0.00000 342 8.6654 0.00000 343 8.6994 0.00000 344 8.7966 0.00000 345 8.7994 0.00000 346 8.8093 0.00000 347 8.8217 0.00000 348 8.8362 0.00000 349 8.8739 0.00000 350 8.9594 0.00000 351 8.9757 0.00000 352 8.9842 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2541 2.00000 2 -28.2541 2.00000 3 -27.8903 2.00000 4 -27.8902 2.00000 5 -27.8184 2.00000 6 -27.8184 2.00000 7 -27.8124 2.00000 8 -27.8123 2.00000 9 -23.5793 2.00000 10 -23.5707 2.00000 11 -23.5135 2.00000 12 -23.5106 2.00000 13 -23.2682 2.00000 14 -23.2627 2.00000 15 -23.2086 2.00000 16 -23.2042 2.00000 17 -20.1384 2.00000 18 -20.1047 2.00000 19 -20.0864 2.00000 20 -20.0366 2.00000 21 -19.9688 2.00000 22 -19.9576 2.00000 23 -19.9242 2.00000 24 -19.9221 2.00000 25 -19.8818 2.00000 26 -19.8748 2.00000 27 -19.8269 2.00000 28 -19.8234 2.00000 29 -19.7496 2.00000 30 -19.7466 2.00000 31 -19.7204 2.00000 32 -19.7058 2.00000 33 -19.7006 2.00000 34 -19.6906 2.00000 35 -19.6838 2.00000 36 -19.6485 2.00000 37 -19.4375 2.00000 38 -19.4174 2.00000 39 -19.3967 2.00000 40 -19.3932 2.00000 41 -19.3445 2.00000 42 -19.3427 2.00000 43 -19.3224 2.00000 44 -19.3195 2.00000 45 -19.2996 2.00000 46 -19.2931 2.00000 47 -19.2551 2.00000 48 -19.2427 2.00000 49 -19.2249 2.00000 50 -19.1856 2.00000 51 -19.1141 2.00000 52 -19.0932 2.00000 53 -19.0866 2.00000 54 -19.0784 2.00000 55 -19.0319 2.00000 56 -19.0302 2.00000 57 -19.0298 2.00000 58 -19.0149 2.00000 59 -18.9807 2.00000 60 -18.9607 2.00000 61 -18.9252 2.00000 62 -18.9015 2.00000 63 -13.5458 2.00000 64 -13.5452 2.00000 65 -13.0100 2.00000 66 -13.0051 2.00000 67 -12.9227 2.00000 68 -12.9218 2.00000 69 -12.8749 2.00000 70 -12.8705 2.00000 71 -11.7549 2.00000 72 -11.7538 2.00000 73 -11.7533 2.00000 74 -11.7532 2.00000 75 -11.7307 2.00000 76 -11.7301 2.00000 77 -11.4267 2.00000 78 -11.4206 2.00000 79 -11.4024 2.00000 80 -11.3982 2.00000 81 -11.3912 2.00000 82 -11.3908 2.00000 83 -11.3821 2.00000 84 -11.3784 2.00000 85 -11.3581 2.00000 86 -11.3572 2.00000 87 -11.3321 2.00000 88 -11.3274 2.00000 89 -11.3043 2.00000 90 -11.3033 2.00000 91 -11.3023 2.00000 92 -11.2998 2.00000 93 -11.2913 2.00000 94 -11.2882 2.00000 95 -9.5896 2.00000 96 -9.4058 2.00000 97 -9.3800 2.00000 98 -9.2913 2.00000 99 -9.2127 2.00000 100 -9.0937 2.00000 101 -9.0768 2.00000 102 -8.9195 2.00000 103 -8.1349 2.00000 104 -8.1131 2.00000 105 -8.0434 2.00000 106 -7.8938 2.00000 107 -7.8828 2.00000 108 -7.8710 2.00000 109 -7.8212 2.00000 110 -7.7920 2.00000 111 -7.7670 2.00000 112 -7.6980 2.00000 113 -7.6846 2.00000 114 -7.6435 2.00000 115 -7.6348 2.00000 116 -7.5918 2.00000 117 -7.5903 2.00000 118 -7.5265 2.00000 119 -7.4909 2.00000 120 -7.4832 2.00000 121 -7.4528 2.00000 122 -7.3443 2.00000 123 -7.3314 2.00000 124 -7.2484 2.00000 125 -7.2267 2.00000 126 -7.1381 2.00000 127 -7.0551 2.00000 128 -7.0359 2.00000 129 -6.8950 2.00000 130 -6.8925 2.00000 131 -6.8363 2.00000 132 -6.8063 2.00000 133 -6.7361 2.00000 134 -6.7296 2.00000 135 -6.7051 2.00000 136 -6.6716 2.00000 137 -6.5628 2.00000 138 -6.5210 2.00000 139 -6.4886 2.00000 140 -6.4583 2.00000 141 -6.4439 2.00000 142 -6.3298 2.00000 143 -6.3253 2.00000 144 -6.2986 2.00000 145 -6.1098 2.00000 146 -6.0986 2.00000 147 -5.9152 2.00000 148 -5.8765 2.00000 149 -5.5409 2.00000 150 -5.4747 2.00000 151 -5.3465 2.00000 152 -5.3258 2.00000 153 -5.1647 2.00000 154 -5.0895 2.00000 155 -5.0470 2.00000 156 -5.0212 2.00000 157 -4.9942 2.00000 158 -4.8421 2.00000 159 -4.7589 2.00000 160 -4.7247 2.00000 161 -4.7097 2.00000 162 -4.6752 2.00000 163 -4.6360 2.00000 164 -4.5411 2.00000 165 -4.4839 2.00000 166 -4.4482 2.00000 167 -4.4155 2.00000 168 -4.3867 2.00000 169 -3.9646 2.00000 170 -3.9430 2.00000 171 -3.8889 2.00000 172 -3.7914 2.00000 173 -3.7566 2.00000 174 -3.7357 2.00000 175 -3.6556 2.00000 176 -3.6419 2.00000 177 -3.5605 2.00000 178 -3.4953 2.00000 179 -3.4902 2.00000 180 -3.4772 2.00000 181 -3.4643 2.00000 182 -3.4046 2.00000 183 -3.3689 2.00000 184 -3.3686 2.00000 185 -3.3480 2.00000 186 -3.3415 2.00000 187 -3.3040 2.00000 188 -3.2878 2.00000 189 -3.2876 2.00000 190 -3.2463 2.00000 191 -3.2294 2.00000 192 -3.2064 2.00000 193 -3.1843 2.00000 194 -3.1232 2.00000 195 -3.1042 2.00000 196 -3.0712 2.00000 197 -3.0392 2.00000 198 -3.0325 2.00000 199 -2.9698 2.00000 200 -2.9412 2.00000 201 -2.9017 2.00000 202 -2.8253 2.00000 203 -2.8100 2.00000 204 -2.7971 2.00000 205 -2.7813 2.00000 206 -2.7773 2.00000 207 -2.7080 2.00000 208 -2.6949 2.00000 209 -2.5649 2.00000 210 -2.5472 2.00000 211 -2.4739 2.00000 212 -2.4357 2.00000 213 -2.4166 2.00000 214 -2.4045 2.00000 215 -2.3681 2.00000 216 -2.3665 2.00000 217 -2.3244 2.00000 218 -2.2085 2.00000 219 -2.2075 2.00000 220 -2.1776 2.00000 221 -2.1175 2.00000 222 -2.1159 2.00000 223 -2.0544 2.00000 224 -1.9793 2.00000 225 -1.9618 2.00000 226 -1.9607 2.00000 227 -1.9586 2.00000 228 -1.9427 2.00000 229 -1.6966 2.00000 230 -1.6860 2.00000 231 -1.6822 2.00000 232 -1.6785 2.00000 233 -1.6649 2.00000 234 -1.6570 2.00000 235 -1.6031 2.00000 236 -1.5923 2.00000 237 -1.4933 2.00000 238 -1.4619 2.00000 239 -1.4476 2.00000 240 -1.3790 2.00000 241 -1.3586 2.00000 242 -1.3370 2.00000 243 -1.3316 2.00000 244 -1.3166 2.00000 245 -1.2934 2.00000 246 -1.2725 2.00000 247 -1.2386 2.00000 248 -1.2305 2.00000 249 -1.2152 2.00000 250 -1.1758 2.00000 251 -1.1731 2.00000 252 -1.1379 2.00000 253 -1.1286 2.00000 254 -1.1176 2.00000 255 -1.1062 2.00000 256 -1.0927 2.00000 257 -1.0751 2.00000 258 -1.0697 2.00000 259 -1.0674 2.00000 260 -1.0313 2.00000 261 -1.0278 2.00000 262 -1.0275 2.00000 263 -0.9939 2.00000 264 -0.9938 2.00000 265 -0.9903 2.00000 266 -0.9825 2.00000 267 -0.9379 2.00000 268 -0.9312 2.00000 269 -0.9275 2.00000 270 -0.8849 2.00000 271 -0.8736 2.00000 272 -0.8371 2.00000 273 -0.8303 2.00000 274 -0.8284 2.00000 275 -0.7520 2.00000 276 -0.7310 2.00000 277 -0.7219 2.00000 278 -0.7164 2.00000 279 -0.5303 2.00000 280 -0.5092 2.00000 281 4.9769 0.00000 282 5.2058 0.00000 283 5.9498 0.00000 284 5.9784 0.00000 285 6.0682 0.00000 286 6.1832 0.00000 287 6.3087 0.00000 288 6.5258 0.00000 289 6.5277 0.00000 290 6.5963 0.00000 291 6.7924 0.00000 292 6.8165 0.00000 293 6.8492 0.00000 294 6.9205 0.00000 295 7.0561 0.00000 296 7.0948 0.00000 297 7.1301 0.00000 298 7.1880 0.00000 299 7.1912 0.00000 300 7.3432 0.00000 301 7.3704 0.00000 302 7.4225 0.00000 303 7.4748 0.00000 304 7.5321 0.00000 305 7.5816 0.00000 306 7.5996 0.00000 307 7.6380 0.00000 308 7.6455 0.00000 309 7.7337 0.00000 310 7.8068 0.00000 311 7.8093 0.00000 312 7.8325 0.00000 313 7.8337 0.00000 314 7.8437 0.00000 315 7.8714 0.00000 316 7.9135 0.00000 317 7.9858 0.00000 318 8.0306 0.00000 319 8.0437 0.00000 320 8.0721 0.00000 321 8.1236 0.00000 322 8.1518 0.00000 323 8.1647 0.00000 324 8.1727 0.00000 325 8.2743 0.00000 326 8.2789 0.00000 327 8.2811 0.00000 328 8.3421 0.00000 329 8.3451 0.00000 330 8.3551 0.00000 331 8.3619 0.00000 332 8.4831 0.00000 333 8.5175 0.00000 334 8.5181 0.00000 335 8.5487 0.00000 336 8.5811 0.00000 337 8.5822 0.00000 338 8.6395 0.00000 339 8.6409 0.00000 340 8.6681 0.00000 341 8.6758 0.00000 342 8.7177 0.00000 343 8.7234 0.00000 344 8.7462 0.00000 345 8.8369 0.00000 346 8.8555 0.00000 347 8.8559 0.00000 348 8.8859 0.00000 349 8.9096 0.00000 350 8.9106 0.00000 351 8.9884 0.00000 352 8.9916 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2541 2.00000 2 -28.2541 2.00000 3 -27.8903 2.00000 4 -27.8903 2.00000 5 -27.8184 2.00000 6 -27.8184 2.00000 7 -27.8124 2.00000 8 -27.8124 2.00000 9 -23.5786 2.00000 10 -23.5714 2.00000 11 -23.5142 2.00000 12 -23.5098 2.00000 13 -23.2687 2.00000 14 -23.2623 2.00000 15 -23.2081 2.00000 16 -23.2046 2.00000 17 -20.1382 2.00000 18 -20.1047 2.00000 19 -20.0866 2.00000 20 -20.0369 2.00000 21 -19.9672 2.00000 22 -19.9566 2.00000 23 -19.9252 2.00000 24 -19.9244 2.00000 25 -19.8795 2.00000 26 -19.8750 2.00000 27 -19.8261 2.00000 28 -19.8256 2.00000 29 -19.7483 2.00000 30 -19.7482 2.00000 31 -19.7229 2.00000 32 -19.7039 2.00000 33 -19.6988 2.00000 34 -19.6887 2.00000 35 -19.6869 2.00000 36 -19.6481 2.00000 37 -19.4353 2.00000 38 -19.4174 2.00000 39 -19.3989 2.00000 40 -19.3936 2.00000 41 -19.3483 2.00000 42 -19.3391 2.00000 43 -19.3213 2.00000 44 -19.3206 2.00000 45 -19.2995 2.00000 46 -19.2924 2.00000 47 -19.2610 2.00000 48 -19.2382 2.00000 49 -19.2183 2.00000 50 -19.1905 2.00000 51 -19.1147 2.00000 52 -19.0929 2.00000 53 -19.0870 2.00000 54 -19.0779 2.00000 55 -19.0325 2.00000 56 -19.0308 2.00000 57 -19.0290 2.00000 58 -19.0142 2.00000 59 -18.9808 2.00000 60 -18.9606 2.00000 61 -18.9251 2.00000 62 -18.9017 2.00000 63 -13.5456 2.00000 64 -13.5454 2.00000 65 -13.0078 2.00000 66 -13.0074 2.00000 67 -12.9224 2.00000 68 -12.9221 2.00000 69 -12.8727 2.00000 70 -12.8725 2.00000 71 -11.7546 2.00000 72 -11.7542 2.00000 73 -11.7534 2.00000 74 -11.7532 2.00000 75 -11.7305 2.00000 76 -11.7303 2.00000 77 -11.4243 2.00000 78 -11.4242 2.00000 79 -11.4006 2.00000 80 -11.4003 2.00000 81 -11.3889 2.00000 82 -11.3884 2.00000 83 -11.3828 2.00000 84 -11.3820 2.00000 85 -11.3573 2.00000 86 -11.3573 2.00000 87 -11.3297 2.00000 88 -11.3296 2.00000 89 -11.3034 2.00000 90 -11.3031 2.00000 91 -11.3020 2.00000 92 -11.3018 2.00000 93 -11.2896 2.00000 94 -11.2894 2.00000 95 -9.5891 2.00000 96 -9.4057 2.00000 97 -9.3796 2.00000 98 -9.2843 2.00000 99 -9.2140 2.00000 100 -9.1023 2.00000 101 -9.0793 2.00000 102 -8.9146 2.00000 103 -8.1348 2.00000 104 -8.1114 2.00000 105 -8.0455 2.00000 106 -7.9004 2.00000 107 -7.8923 2.00000 108 -7.8493 2.00000 109 -7.8200 2.00000 110 -7.7887 2.00000 111 -7.7550 2.00000 112 -7.7435 2.00000 113 -7.7054 2.00000 114 -7.6227 2.00000 115 -7.6092 2.00000 116 -7.5812 2.00000 117 -7.5740 2.00000 118 -7.5543 2.00000 119 -7.4910 2.00000 120 -7.4764 2.00000 121 -7.4426 2.00000 122 -7.3457 2.00000 123 -7.3434 2.00000 124 -7.2440 2.00000 125 -7.2424 2.00000 126 -7.1295 2.00000 127 -7.0561 2.00000 128 -7.0323 2.00000 129 -6.9133 2.00000 130 -6.8777 2.00000 131 -6.8373 2.00000 132 -6.8148 2.00000 133 -6.7404 2.00000 134 -6.7114 2.00000 135 -6.7091 2.00000 136 -6.6945 2.00000 137 -6.5488 2.00000 138 -6.4937 2.00000 139 -6.4844 2.00000 140 -6.4807 2.00000 141 -6.4407 2.00000 142 -6.3254 2.00000 143 -6.3190 2.00000 144 -6.3161 2.00000 145 -6.1101 2.00000 146 -6.0968 2.00000 147 -5.9056 2.00000 148 -5.8872 2.00000 149 -5.5182 2.00000 150 -5.4842 2.00000 151 -5.3507 2.00000 152 -5.3443 2.00000 153 -5.1282 2.00000 154 -5.1253 2.00000 155 -5.0594 2.00000 156 -5.0222 2.00000 157 -4.9216 2.00000 158 -4.9052 2.00000 159 -4.7316 2.00000 160 -4.7155 2.00000 161 -4.7106 2.00000 162 -4.6887 2.00000 163 -4.6009 2.00000 164 -4.5914 2.00000 165 -4.4831 2.00000 166 -4.4534 2.00000 167 -4.4209 2.00000 168 -4.3820 2.00000 169 -3.9686 2.00000 170 -3.9499 2.00000 171 -3.8793 2.00000 172 -3.7752 2.00000 173 -3.7548 2.00000 174 -3.7446 2.00000 175 -3.6624 2.00000 176 -3.6314 2.00000 177 -3.5463 2.00000 178 -3.5027 2.00000 179 -3.4951 2.00000 180 -3.4888 2.00000 181 -3.4783 2.00000 182 -3.3910 2.00000 183 -3.3786 2.00000 184 -3.3692 2.00000 185 -3.3524 2.00000 186 -3.3206 2.00000 187 -3.3195 2.00000 188 -3.2893 2.00000 189 -3.2649 2.00000 190 -3.2438 2.00000 191 -3.2261 2.00000 192 -3.2016 2.00000 193 -3.1963 2.00000 194 -3.1042 2.00000 195 -3.0923 2.00000 196 -3.0861 2.00000 197 -3.0279 2.00000 198 -3.0231 2.00000 199 -2.9487 2.00000 200 -2.9461 2.00000 201 -2.8955 2.00000 202 -2.8905 2.00000 203 -2.8154 2.00000 204 -2.8020 2.00000 205 -2.7816 2.00000 206 -2.7563 2.00000 207 -2.7127 2.00000 208 -2.7025 2.00000 209 -2.5567 2.00000 210 -2.5284 2.00000 211 -2.4707 2.00000 212 -2.4362 2.00000 213 -2.4143 2.00000 214 -2.4106 2.00000 215 -2.3730 2.00000 216 -2.3534 2.00000 217 -2.3315 2.00000 218 -2.2307 2.00000 219 -2.2200 2.00000 220 -2.1527 2.00000 221 -2.1240 2.00000 222 -2.1076 2.00000 223 -2.0602 2.00000 224 -1.9763 2.00000 225 -1.9756 2.00000 226 -1.9693 2.00000 227 -1.9639 2.00000 228 -1.9364 2.00000 229 -1.7035 2.00000 230 -1.6811 2.00000 231 -1.6716 2.00000 232 -1.6715 2.00000 233 -1.6710 2.00000 234 -1.6505 2.00000 235 -1.6098 2.00000 236 -1.5761 2.00000 237 -1.5027 2.00000 238 -1.4610 2.00000 239 -1.4495 2.00000 240 -1.3792 2.00000 241 -1.3599 2.00000 242 -1.3422 2.00000 243 -1.3280 2.00000 244 -1.3140 2.00000 245 -1.2860 2.00000 246 -1.2752 2.00000 247 -1.2641 2.00000 248 -1.2206 2.00000 249 -1.2047 2.00000 250 -1.1836 2.00000 251 -1.1591 2.00000 252 -1.1588 2.00000 253 -1.1417 2.00000 254 -1.1330 2.00000 255 -1.1202 2.00000 256 -1.0866 2.00000 257 -1.0740 2.00000 258 -1.0474 2.00000 259 -1.0338 2.00000 260 -1.0331 2.00000 261 -1.0096 2.00000 262 -1.0010 2.00000 263 -0.9966 2.00000 264 -0.9920 2.00000 265 -0.9863 2.00000 266 -0.9689 2.00000 267 -0.9685 2.00000 268 -0.9486 2.00000 269 -0.9136 2.00000 270 -0.8936 2.00000 271 -0.8670 2.00000 272 -0.8646 2.00000 273 -0.8300 2.00000 274 -0.8267 2.00000 275 -0.7818 2.00000 276 -0.7404 2.00000 277 -0.7237 2.00000 278 -0.6686 2.00000 279 -0.5323 2.00000 280 -0.5229 2.00000 281 5.1512 0.00000 282 5.4598 0.00000 283 5.5163 0.00000 284 5.6009 0.00000 285 6.1232 0.00000 286 6.1868 0.00000 287 6.3572 0.00000 288 6.4986 0.00000 289 6.5125 0.00000 290 6.6503 0.00000 291 6.8298 0.00000 292 6.8591 0.00000 293 6.9525 0.00000 294 7.0861 0.00000 295 7.1027 0.00000 296 7.1329 0.00000 297 7.1722 0.00000 298 7.2525 0.00000 299 7.2688 0.00000 300 7.2877 0.00000 301 7.3853 0.00000 302 7.4133 0.00000 303 7.4298 0.00000 304 7.5597 0.00000 305 7.5720 0.00000 306 7.5967 0.00000 307 7.6434 0.00000 308 7.6659 0.00000 309 7.6807 0.00000 310 7.7213 0.00000 311 7.7868 0.00000 312 7.8168 0.00000 313 7.8183 0.00000 314 7.8618 0.00000 315 7.9016 0.00000 316 7.9325 0.00000 317 7.9548 0.00000 318 7.9705 0.00000 319 8.0347 0.00000 320 8.0505 0.00000 321 8.0943 0.00000 322 8.1520 0.00000 323 8.1875 0.00000 324 8.1962 0.00000 325 8.2275 0.00000 326 8.2420 0.00000 327 8.2854 0.00000 328 8.2906 0.00000 329 8.3422 0.00000 330 8.3715 0.00000 331 8.3972 0.00000 332 8.3986 0.00000 333 8.4177 0.00000 334 8.4915 0.00000 335 8.5274 0.00000 336 8.5593 0.00000 337 8.5888 0.00000 338 8.5979 0.00000 339 8.6106 0.00000 340 8.6840 0.00000 341 8.7027 0.00000 342 8.7452 0.00000 343 8.7856 0.00000 344 8.8212 0.00000 345 8.8400 0.00000 346 8.8631 0.00000 347 8.8988 0.00000 348 8.9102 0.00000 349 8.9205 0.00000 350 8.9538 0.00000 351 8.9979 0.00000 352 9.0204 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2541 2.00000 2 -28.2541 2.00000 3 -27.8903 2.00000 4 -27.8902 2.00000 5 -27.8184 2.00000 6 -27.8184 2.00000 7 -27.8124 2.00000 8 -27.8123 2.00000 9 -23.5778 2.00000 10 -23.5722 2.00000 11 -23.5150 2.00000 12 -23.5091 2.00000 13 -23.2691 2.00000 14 -23.2618 2.00000 15 -23.2077 2.00000 16 -23.2050 2.00000 17 -20.1385 2.00000 18 -20.1049 2.00000 19 -20.0862 2.00000 20 -20.0361 2.00000 21 -19.9660 2.00000 22 -19.9574 2.00000 23 -19.9291 2.00000 24 -19.9229 2.00000 25 -19.8769 2.00000 26 -19.8752 2.00000 27 -19.8274 2.00000 28 -19.8255 2.00000 29 -19.7498 2.00000 30 -19.7467 2.00000 31 -19.7245 2.00000 32 -19.7001 2.00000 33 -19.6991 2.00000 34 -19.6899 2.00000 35 -19.6880 2.00000 36 -19.6476 2.00000 37 -19.4330 2.00000 38 -19.4175 2.00000 39 -19.4007 2.00000 40 -19.3941 2.00000 41 -19.3526 2.00000 42 -19.3360 2.00000 43 -19.3224 2.00000 44 -19.3186 2.00000 45 -19.2995 2.00000 46 -19.2920 2.00000 47 -19.2665 2.00000 48 -19.2310 2.00000 49 -19.2154 2.00000 50 -19.1944 2.00000 51 -19.1149 2.00000 52 -19.0930 2.00000 53 -19.0874 2.00000 54 -19.0781 2.00000 55 -19.0329 2.00000 56 -19.0317 2.00000 57 -19.0280 2.00000 58 -19.0135 2.00000 59 -18.9808 2.00000 60 -18.9605 2.00000 61 -18.9251 2.00000 62 -18.9019 2.00000 63 -13.5460 2.00000 64 -13.5450 2.00000 65 -13.0097 2.00000 66 -13.0055 2.00000 67 -12.9230 2.00000 68 -12.9212 2.00000 69 -12.8749 2.00000 70 -12.8703 2.00000 71 -11.7555 2.00000 72 -11.7538 2.00000 73 -11.7535 2.00000 74 -11.7527 2.00000 75 -11.7306 2.00000 76 -11.7303 2.00000 77 -11.4266 2.00000 78 -11.4209 2.00000 79 -11.4027 2.00000 80 -11.3978 2.00000 81 -11.3917 2.00000 82 -11.3903 2.00000 83 -11.3816 2.00000 84 -11.3794 2.00000 85 -11.3579 2.00000 86 -11.3578 2.00000 87 -11.3323 2.00000 88 -11.3270 2.00000 89 -11.3045 2.00000 90 -11.3039 2.00000 91 -11.3019 2.00000 92 -11.2995 2.00000 93 -11.2913 2.00000 94 -11.2880 2.00000 95 -9.5884 2.00000 96 -9.4056 2.00000 97 -9.3787 2.00000 98 -9.2768 2.00000 99 -9.2173 2.00000 100 -9.1058 2.00000 101 -9.0862 2.00000 102 -8.9096 2.00000 103 -8.1360 2.00000 104 -8.1102 2.00000 105 -8.0462 2.00000 106 -7.9123 2.00000 107 -7.8780 2.00000 108 -7.8542 2.00000 109 -7.8188 2.00000 110 -7.7922 2.00000 111 -7.7810 2.00000 112 -7.7080 2.00000 113 -7.6873 2.00000 114 -7.6428 2.00000 115 -7.6238 2.00000 116 -7.5797 2.00000 117 -7.5794 2.00000 118 -7.5149 2.00000 119 -7.4973 2.00000 120 -7.4786 2.00000 121 -7.4418 2.00000 122 -7.3661 2.00000 123 -7.3405 2.00000 124 -7.2657 2.00000 125 -7.2237 2.00000 126 -7.1201 2.00000 127 -7.0572 2.00000 128 -7.0194 2.00000 129 -6.9135 2.00000 130 -6.9007 2.00000 131 -6.8285 2.00000 132 -6.7828 2.00000 133 -6.7756 2.00000 134 -6.7642 2.00000 135 -6.6957 2.00000 136 -6.6667 2.00000 137 -6.5281 2.00000 138 -6.4917 2.00000 139 -6.4869 2.00000 140 -6.4827 2.00000 141 -6.4400 2.00000 142 -6.3414 2.00000 143 -6.3244 2.00000 144 -6.2985 2.00000 145 -6.1233 2.00000 146 -6.0802 2.00000 147 -5.8997 2.00000 148 -5.8987 2.00000 149 -5.5360 2.00000 150 -5.4267 2.00000 151 -5.3858 2.00000 152 -5.3414 2.00000 153 -5.1487 2.00000 154 -5.1128 2.00000 155 -5.0612 2.00000 156 -5.0151 2.00000 157 -4.9813 2.00000 158 -4.8377 2.00000 159 -4.7319 2.00000 160 -4.7091 2.00000 161 -4.7080 2.00000 162 -4.6964 2.00000 163 -4.6412 2.00000 164 -4.5724 2.00000 165 -4.4766 2.00000 166 -4.4606 2.00000 167 -4.4190 2.00000 168 -4.3864 2.00000 169 -3.9690 2.00000 170 -3.9429 2.00000 171 -3.8935 2.00000 172 -3.7754 2.00000 173 -3.7689 2.00000 174 -3.7186 2.00000 175 -3.6474 2.00000 176 -3.6193 2.00000 177 -3.5320 2.00000 178 -3.5292 2.00000 179 -3.5111 2.00000 180 -3.4827 2.00000 181 -3.4640 2.00000 182 -3.4232 2.00000 183 -3.3875 2.00000 184 -3.3584 2.00000 185 -3.3205 2.00000 186 -3.3148 2.00000 187 -3.3106 2.00000 188 -3.2749 2.00000 189 -3.2705 2.00000 190 -3.2443 2.00000 191 -3.2427 2.00000 192 -3.1985 2.00000 193 -3.1963 2.00000 194 -3.1265 2.00000 195 -3.1119 2.00000 196 -3.0946 2.00000 197 -3.0239 2.00000 198 -2.9994 2.00000 199 -2.9608 2.00000 200 -2.9325 2.00000 201 -2.8854 2.00000 202 -2.8820 2.00000 203 -2.8296 2.00000 204 -2.8036 2.00000 205 -2.7830 2.00000 206 -2.7374 2.00000 207 -2.7089 2.00000 208 -2.6964 2.00000 209 -2.5928 2.00000 210 -2.5105 2.00000 211 -2.4589 2.00000 212 -2.4542 2.00000 213 -2.4121 2.00000 214 -2.3939 2.00000 215 -2.3820 2.00000 216 -2.3541 2.00000 217 -2.3320 2.00000 218 -2.2307 2.00000 219 -2.2004 2.00000 220 -2.1659 2.00000 221 -2.1330 2.00000 222 -2.1170 2.00000 223 -2.0620 2.00000 224 -2.0018 2.00000 225 -1.9689 2.00000 226 -1.9603 2.00000 227 -1.9577 2.00000 228 -1.9476 2.00000 229 -1.6990 2.00000 230 -1.6877 2.00000 231 -1.6688 2.00000 232 -1.6651 2.00000 233 -1.6616 2.00000 234 -1.6538 2.00000 235 -1.6014 2.00000 236 -1.5743 2.00000 237 -1.4910 2.00000 238 -1.4670 2.00000 239 -1.4464 2.00000 240 -1.4098 2.00000 241 -1.3578 2.00000 242 -1.3466 2.00000 243 -1.3360 2.00000 244 -1.3299 2.00000 245 -1.3095 2.00000 246 -1.2863 2.00000 247 -1.2318 2.00000 248 -1.2293 2.00000 249 -1.1804 2.00000 250 -1.1762 2.00000 251 -1.1754 2.00000 252 -1.1530 2.00000 253 -1.1230 2.00000 254 -1.0923 2.00000 255 -1.0898 2.00000 256 -1.0838 2.00000 257 -1.0751 2.00000 258 -1.0733 2.00000 259 -1.0641 2.00000 260 -1.0449 2.00000 261 -1.0233 2.00000 262 -1.0041 2.00000 263 -1.0005 2.00000 264 -0.9945 2.00000 265 -0.9849 2.00000 266 -0.9641 2.00000 267 -0.9462 2.00000 268 -0.9234 2.00000 269 -0.9140 2.00000 270 -0.8938 2.00000 271 -0.8853 2.00000 272 -0.8645 2.00000 273 -0.8300 2.00000 274 -0.8247 2.00000 275 -0.7942 2.00000 276 -0.7495 2.00000 277 -0.7178 2.00000 278 -0.6761 2.00000 279 -0.5231 2.00000 280 -0.5212 2.00000 281 5.2400 0.00000 282 5.4740 0.00000 283 5.6772 0.00000 284 5.7104 0.00000 285 5.7900 0.00000 286 5.9366 0.00000 287 6.0960 0.00000 288 6.4354 0.00000 289 6.7389 0.00000 290 6.7649 0.00000 291 6.9070 0.00000 292 7.0045 0.00000 293 7.0103 0.00000 294 7.0657 0.00000 295 7.1069 0.00000 296 7.1569 0.00000 297 7.1869 0.00000 298 7.2120 0.00000 299 7.2571 0.00000 300 7.3502 0.00000 301 7.3987 0.00000 302 7.4756 0.00000 303 7.5216 0.00000 304 7.5299 0.00000 305 7.5509 0.00000 306 7.6216 0.00000 307 7.6595 0.00000 308 7.6629 0.00000 309 7.6816 0.00000 310 7.7658 0.00000 311 7.7809 0.00000 312 7.7959 0.00000 313 7.8051 0.00000 314 7.8718 0.00000 315 7.8889 0.00000 316 7.9180 0.00000 317 7.9537 0.00000 318 7.9733 0.00000 319 8.0045 0.00000 320 8.0334 0.00000 321 8.0536 0.00000 322 8.0924 0.00000 323 8.1206 0.00000 324 8.1744 0.00000 325 8.1876 0.00000 326 8.2160 0.00000 327 8.2293 0.00000 328 8.3014 0.00000 329 8.3557 0.00000 330 8.3789 0.00000 331 8.3956 0.00000 332 8.4322 0.00000 333 8.4740 0.00000 334 8.5183 0.00000 335 8.5224 0.00000 336 8.5629 0.00000 337 8.5990 0.00000 338 8.6075 0.00000 339 8.6202 0.00000 340 8.6252 0.00000 341 8.6847 0.00000 342 8.7038 0.00000 343 8.7092 0.00000 344 8.8056 0.00000 345 8.8085 0.00000 346 8.9015 0.00000 347 8.9253 0.00000 348 8.9451 0.00000 349 8.9847 0.00000 350 8.9940 0.00000 351 9.0140 0.00000 352 9.0198 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.090 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.090 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.797 -0.000 0.000 -16.549 -0.000 0.000 -0.001 -0.001 -0.000 -16.799 0.000 -0.000 -16.551 0.000 -0.001 -0.001 0.000 0.000 -16.798 0.000 0.000 -16.550 -0.000 -0.000 -16.549 -0.000 0.000 -16.297 -0.000 0.000 -0.001 -0.001 -0.000 -16.551 0.000 -0.000 -16.299 0.000 -0.001 -0.001 0.000 0.000 -16.550 0.000 0.000 -16.298 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.014 -0.020 0.000 0.014 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.072 0.007 0.000 -0.063 0.004 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.181 0.000 0.000 -1.182 0.000 0.000 0.030 0.006 0.000 0.000 0.000 -0.014 0.072 0.000 3.050 -0.050 0.000 -1.077 0.049 0.000 0.000 0.030 -0.013 -0.005 -0.020 0.007 0.000 -0.050 3.231 0.000 0.049 -1.237 0.000 0.000 -0.016 -0.010 -0.010 0.000 0.000 -1.182 0.000 0.000 1.195 0.000 0.000 -0.024 -0.006 0.000 0.000 0.000 0.014 -0.063 0.000 -1.077 0.049 0.000 1.115 -0.048 0.000 0.000 -0.024 0.014 0.005 0.021 0.004 0.000 0.049 -1.237 0.000 -0.048 1.255 0.000 0.000 0.012 0.009 0.011 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.030 -0.016 0.000 -0.024 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2907731 Edisp (eV): -12.29837 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.72504 1126.72504 1126.72504 Ewald -5133.08603 -8214.91497 -7138.61759 0.00000 -0.00013 378.36748 Hartree 6064.17651 3985.44140 4418.04120 -0.00000 -0.00001 263.00566 E(xc) -2508.40073 -2513.20349 -2509.49495 0.00003 0.00000 1.10986 Local -9183.32848 -4246.05375 -5536.13316 0.00027 0.00003 -623.99093 n-local -683.52801 -692.99003 -683.31246 0.00269 -0.00309 -2.31423 augment 156.67044 170.66798 155.61636 -0.00041 0.00000 -0.43187 Kinetic 10174.66011 10399.11821 10180.56955 0.06542 -0.00086 -16.09176 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.00459 -15.01089 -13.66344 0.00000 -0.00000 0.43481 ------------------------------------------------------------------------------------- Total -0.11575 -0.22050 -0.26945 0.00000 0.00000 0.08902 in kB -0.12101 -0.23052 -0.28169 0.00000 0.00000 0.09307 external pressure = -0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.52 direct lattice vectors reciprocal lattice vectors 19.912693764 0.000000000 -0.215075586 0.050271516 -0.062221776 0.004841608 9.956346882 8.035771934 -0.107537793 0.000000000 0.124443552 0.000000000 -0.923356095 0.000000000 9.587416317 0.001127747 0.000000000 0.104412000 length of vectors 19.913855238 12.795078671 9.631777516 0.080138729 0.124443552 0.104418090 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 -.824E-06 0.542E+02 0.126E+03 -.103E-04 -.546E+02 0.456E+00 0.000E+00 0.389E+00 0.472E-03 0.841E-08 0.568E-03 0.126E+03 0.824E-06 -.542E+02 -.126E+03 0.103E-04 0.546E+02 -.456E+00 0.000E+00 -.389E+00 -.472E-03 -.842E-08 -.568E-03 -.140E+03 -.173E-05 0.595E+02 0.139E+03 0.195E-04 -.599E+02 0.608E+00 0.000E+00 0.290E+00 -.852E-05 -.342E-08 -.256E-02 0.140E+03 0.173E-05 -.595E+02 -.139E+03 -.195E-04 0.599E+02 -.608E+00 0.000E+00 -.290E+00 0.852E-05 0.342E-08 0.256E-02 -.357E+02 -.746E+02 -.639E+02 0.351E+02 0.740E+02 0.644E+02 0.541E+00 0.542E+00 -.407E+00 0.408E-03 -.999E-03 0.246E-02 0.357E+02 -.746E+02 0.639E+02 -.351E+02 0.740E+02 -.644E+02 -.541E+00 0.542E+00 0.407E+00 -.408E-03 -.999E-03 -.246E-02 0.357E+02 0.746E+02 0.639E+02 -.351E+02 -.740E+02 -.644E+02 -.541E+00 -.542E+00 0.407E+00 -.408E-03 0.999E-03 -.246E-02 -.357E+02 0.746E+02 -.639E+02 0.351E+02 -.740E+02 0.644E+02 0.541E+00 -.542E+00 -.407E+00 0.408E-03 0.999E-03 0.246E-02 -.788E-12 -.198E-13 -.220E-11 0.353E-12 0.666E-12 0.315E-13 0.155E-24 0.000E+00 0.207E-24 -.103E-12 -.384E-12 -.881E-12 0.192E-13 -.423E-13 0.273E-13 -.531E-12 0.216E-12 -.573E-12 -.323E-26 0.000E+00 0.000E+00 0.722E-12 0.966E-12 0.663E-12 -.361E-13 0.608E-14 -.659E-14 0.716E-12 0.451E-12 -.931E-13 0.775E-25 0.000E+00 0.000E+00 -.385E-12 -.612E-12 -.294E-11 0.990E-12 0.317E-11 0.228E-11 -.195E-11 -.456E-11 -.430E-11 0.103E-24 0.000E+00 -.207E-24 0.225E-12 0.334E-12 0.396E-12 -.113E+01 0.718E+00 0.177E+01 0.113E+01 -.552E+00 -.213E+01 0.618E-02 -.147E+00 0.340E+00 -.136E-03 0.247E-04 -.475E-03 0.113E+01 0.718E+00 -.177E+01 -.113E+01 -.552E+00 0.213E+01 -.618E-02 -.147E+00 -.340E+00 0.136E-03 0.247E-04 0.475E-03 0.113E+01 -.718E+00 -.177E+01 -.113E+01 0.552E+00 0.213E+01 -.618E-02 0.147E+00 -.340E+00 0.136E-03 -.247E-04 0.475E-03 -.113E+01 -.718E+00 0.177E+01 0.113E+01 0.552E+00 -.213E+01 0.618E-02 0.147E+00 0.340E+00 -.136E-03 -.247E-04 -.475E-03 -.544E+02 0.492E+01 -.589E+01 0.535E+02 -.687E+01 0.644E+01 0.906E+00 0.194E+01 -.580E+00 0.788E-03 -.361E-03 0.124E-02 0.544E+02 0.492E+01 0.589E+01 -.535E+02 -.687E+01 -.644E+01 -.906E+00 0.194E+01 0.580E+00 -.788E-03 -.361E-03 -.124E-02 0.544E+02 -.492E+01 0.589E+01 -.535E+02 0.687E+01 -.644E+01 -.906E+00 -.194E+01 0.580E+00 -.788E-03 0.361E-03 -.124E-02 -.544E+02 -.492E+01 -.589E+01 0.535E+02 0.687E+01 0.644E+01 0.906E+00 -.194E+01 -.580E+00 0.788E-03 0.361E-03 0.124E-02 0.519E+02 -.416E+01 0.126E+02 -.545E+02 0.564E+01 -.125E+02 0.251E+01 -.146E+01 -.119E+00 0.133E-02 -.223E-03 0.169E-02 -.519E+02 -.416E+01 -.126E+02 0.545E+02 0.564E+01 0.125E+02 -.251E+01 -.146E+01 0.119E+00 -.133E-02 -.223E-03 -.169E-02 -.519E+02 0.416E+01 -.126E+02 0.545E+02 -.564E+01 0.125E+02 -.251E+01 0.146E+01 0.119E+00 -.133E-02 0.223E-03 -.169E-02 0.519E+02 0.416E+01 0.126E+02 -.545E+02 -.564E+01 -.125E+02 0.251E+01 0.146E+01 -.119E+00 0.133E-02 0.223E-03 0.169E-02 0.129E+02 -.536E-07 -.558E+02 -.133E+02 0.104E-04 0.561E+02 0.385E+00 0.000E+00 -.248E+00 0.120E-02 -.444E-08 -.441E-02 -.129E+02 0.536E-07 0.558E+02 0.133E+02 -.104E-04 -.561E+02 -.385E+00 0.000E+00 0.248E+00 -.120E-02 0.445E-08 0.441E-02 0.365E+02 0.204E-06 0.759E+02 -.371E+02 0.782E-05 -.763E+02 0.619E+00 0.000E+00 0.431E+00 0.264E-02 0.164E-07 -.318E-02 -.365E+02 -.204E-06 -.759E+02 0.371E+02 -.782E-05 0.763E+02 -.619E+00 0.000E+00 -.431E+00 -.264E-02 -.164E-07 0.318E-02 0.210E+02 -.819E+02 0.314E+02 -.212E+02 0.822E+02 -.319E+02 0.225E+00 -.170E+00 0.385E+00 0.722E-03 -.182E-02 0.155E-02 -.210E+02 -.819E+02 -.314E+02 0.212E+02 0.822E+02 0.319E+02 -.225E+00 -.170E+00 -.385E+00 -.722E-03 -.182E-02 -.155E-02 -.210E+02 0.819E+02 -.314E+02 0.212E+02 -.822E+02 0.319E+02 -.225E+00 0.170E+00 -.385E+00 -.722E-03 0.182E-02 -.155E-02 0.210E+02 0.819E+02 0.314E+02 -.212E+02 -.822E+02 -.319E+02 0.225E+00 0.170E+00 0.385E+00 0.722E-03 0.182E-02 0.155E-02 0.243E+02 -.228E+03 0.100E+03 -.343E+02 0.263E+03 -.120E+03 0.101E+02 -.353E+02 0.202E+02 -.379E-03 -.103E-02 -.659E-03 -.243E+02 -.228E+03 -.100E+03 0.343E+02 0.263E+03 0.120E+03 -.101E+02 -.353E+02 -.202E+02 0.379E-03 -.103E-02 0.659E-03 -.243E+02 0.228E+03 -.100E+03 0.343E+02 -.263E+03 0.120E+03 -.101E+02 0.353E+02 -.202E+02 0.379E-03 0.103E-02 0.659E-03 0.243E+02 0.228E+03 0.100E+03 -.343E+02 -.263E+03 -.120E+03 0.101E+02 0.353E+02 0.202E+02 -.379E-03 0.103E-02 -.659E-03 0.103E+02 0.236E+03 0.113E+03 -.192E+02 -.272E+03 -.135E+03 0.886E+01 0.359E+02 0.222E+02 0.171E-02 0.150E-02 -.143E-02 -.103E+02 0.236E+03 -.113E+03 0.192E+02 -.272E+03 0.135E+03 -.886E+01 0.359E+02 -.222E+02 -.171E-02 0.150E-02 0.143E-02 -.103E+02 -.236E+03 -.113E+03 0.192E+02 0.272E+03 0.135E+03 -.886E+01 -.359E+02 -.222E+02 -.171E-02 -.150E-02 0.143E-02 0.103E+02 -.236E+03 0.113E+03 -.192E+02 0.272E+03 -.135E+03 0.886E+01 -.359E+02 0.222E+02 0.171E-02 -.150E-02 -.143E-02 0.349E+02 0.142E+02 -.235E+03 -.490E+02 -.161E+02 0.276E+03 0.142E+02 0.191E+01 -.410E+02 0.464E-03 -.817E-03 0.193E-02 -.349E+02 0.142E+02 0.235E+03 0.490E+02 -.161E+02 -.276E+03 -.142E+02 0.191E+01 0.410E+02 -.464E-03 -.817E-03 -.193E-02 -.349E+02 -.142E+02 0.235E+03 0.490E+02 0.161E+02 -.276E+03 -.142E+02 -.191E+01 0.410E+02 -.464E-03 0.817E-03 -.193E-02 0.349E+02 -.142E+02 -.235E+03 -.490E+02 0.161E+02 0.276E+03 0.142E+02 -.191E+01 -.410E+02 0.464E-03 0.817E-03 0.193E-02 -.125E+02 -.204E+03 0.986E+02 0.415E+01 0.238E+03 -.115E+03 0.839E+01 -.340E+02 0.163E+02 0.628E-03 -.106E-02 -.997E-04 0.125E+02 -.204E+03 -.986E+02 -.415E+01 0.238E+03 0.115E+03 -.839E+01 -.340E+02 -.163E+02 -.628E-03 -.106E-02 0.997E-04 0.125E+02 0.204E+03 -.986E+02 -.415E+01 -.238E+03 0.115E+03 -.839E+01 0.340E+02 -.163E+02 -.628E-03 0.106E-02 0.997E-04 -.125E+02 0.204E+03 0.986E+02 0.415E+01 -.238E+03 -.115E+03 0.839E+01 0.340E+02 0.163E+02 0.628E-03 0.106E-02 -.997E-04 0.740E+01 0.196E+03 0.103E+03 -.178E+02 -.228E+03 -.119E+03 0.105E+02 0.323E+02 0.162E+02 -.570E-03 0.250E-03 -.237E-02 -.740E+01 0.196E+03 -.103E+03 0.178E+02 -.228E+03 0.119E+03 -.105E+02 0.323E+02 -.162E+02 0.570E-03 0.250E-03 0.237E-02 -.740E+01 -.196E+03 -.103E+03 0.178E+02 0.228E+03 0.119E+03 -.105E+02 -.323E+02 -.162E+02 0.570E-03 -.250E-03 0.237E-02 0.740E+01 -.196E+03 0.103E+03 -.178E+02 0.228E+03 -.119E+03 0.105E+02 -.323E+02 0.162E+02 -.570E-03 -.250E-03 -.237E-02 0.253E+02 -.126E+02 -.224E+03 -.378E+02 0.143E+02 0.263E+03 0.126E+02 -.164E+01 -.387E+02 -.931E-03 -.248E-04 -.192E-02 -.253E+02 -.126E+02 0.224E+03 0.378E+02 0.143E+02 -.263E+03 -.126E+02 -.164E+01 0.387E+02 0.931E-03 -.248E-04 0.191E-02 -.253E+02 0.126E+02 0.224E+03 0.378E+02 -.143E+02 -.263E+03 -.126E+02 0.164E+01 0.387E+02 0.931E-03 0.248E-04 0.192E-02 0.253E+02 0.126E+02 -.224E+03 -.378E+02 -.143E+02 0.263E+03 0.126E+02 0.164E+01 -.387E+02 -.931E-03 0.248E-04 -.191E-02 -.247E+03 -.463E+02 -.123E+02 0.288E+03 0.526E+02 0.161E+02 -.404E+02 -.629E+01 -.383E+01 -.159E-03 -.201E-03 0.115E-02 0.247E+03 -.463E+02 0.123E+02 -.288E+03 0.526E+02 -.161E+02 0.404E+02 -.629E+01 0.383E+01 0.159E-03 -.201E-03 -.115E-02 0.247E+03 0.463E+02 0.123E+02 -.288E+03 -.526E+02 -.161E+02 0.404E+02 0.629E+01 0.383E+01 0.159E-03 0.201E-03 -.115E-02 -.247E+03 0.463E+02 -.123E+02 0.288E+03 -.526E+02 0.161E+02 -.404E+02 0.629E+01 -.383E+01 -.159E-03 0.201E-03 0.115E-02 -.279E+03 0.167E+02 -.238E+01 0.326E+03 -.183E+02 0.342E+01 -.469E+02 0.159E+01 -.106E+01 -.103E-02 -.370E-03 -.149E-02 0.279E+03 0.167E+02 0.238E+01 -.326E+03 -.183E+02 -.342E+01 0.469E+02 0.159E+01 0.106E+01 0.103E-02 -.369E-03 0.149E-02 0.279E+03 -.167E+02 0.238E+01 -.326E+03 0.183E+02 -.342E+01 0.469E+02 -.159E+01 0.106E+01 0.103E-02 0.370E-03 0.149E-02 -.279E+03 -.167E+02 -.238E+01 0.326E+03 0.183E+02 0.342E+01 -.469E+02 -.159E+01 -.106E+01 -.103E-02 0.369E-03 -.149E-02 -.127E+02 0.323E-05 -.123E+03 -.123E+01 0.206E-05 0.909E+02 0.139E+02 0.271E-19 0.325E+02 0.838E-02 -.139E-06 -.600E-02 0.127E+02 -.323E-05 0.123E+03 0.123E+01 -.206E-05 -.909E+02 -.139E+02 -.271E-19 -.325E+02 -.838E-02 0.139E-06 0.600E-02 0.523E+00 0.326E-05 -.110E+03 -.471E+01 -.399E-06 0.775E+02 0.419E+01 0.136E-19 0.329E+02 -.132E-02 0.706E-08 0.153E-02 -.523E+00 -.326E-05 0.110E+03 0.471E+01 0.399E-06 -.775E+02 -.419E+01 -.136E-19 -.329E+02 0.132E-02 -.706E-08 -.153E-02 0.271E+02 0.529E+02 -.605E+00 -.320E+02 -.210E+02 -.980E+01 0.485E+01 -.319E+02 0.104E+02 -.151E-02 0.614E-03 -.115E-02 -.271E+02 0.529E+02 0.605E+00 0.320E+02 -.210E+02 0.980E+01 -.485E+01 -.319E+02 -.104E+02 0.151E-02 0.614E-03 0.115E-02 -.271E+02 -.529E+02 0.605E+00 0.320E+02 0.210E+02 0.980E+01 -.485E+01 0.319E+02 -.104E+02 0.151E-02 -.614E-03 0.115E-02 0.271E+02 -.529E+02 -.605E+00 -.320E+02 0.210E+02 -.980E+01 0.485E+01 0.319E+02 0.104E+02 -.151E-02 -.614E-03 -.115E-02 0.188E+02 -.106E+03 0.157E+03 -.534E+02 0.994E+02 -.176E+03 0.346E+02 0.686E+01 0.189E+02 -.246E-03 -.409E-03 0.245E-03 -.188E+02 -.106E+03 -.157E+03 0.534E+02 0.994E+02 0.176E+03 -.346E+02 0.686E+01 -.189E+02 0.246E-03 -.409E-03 -.245E-03 -.188E+02 0.106E+03 -.157E+03 0.534E+02 -.994E+02 0.176E+03 -.346E+02 -.686E+01 -.189E+02 0.246E-03 0.409E-03 -.245E-03 0.188E+02 0.106E+03 0.157E+03 -.534E+02 -.994E+02 -.176E+03 0.346E+02 -.686E+01 0.189E+02 -.246E-03 0.409E-03 0.245E-03 0.233E+02 0.105E+03 0.117E+03 -.605E+02 -.928E+02 -.120E+03 0.372E+02 -.117E+02 0.293E+01 -.345E-02 -.175E-02 0.915E-02 -.233E+02 0.105E+03 -.117E+03 0.605E+02 -.928E+02 0.120E+03 -.372E+02 -.117E+02 -.293E+01 0.345E-02 -.175E-02 -.915E-02 -.233E+02 -.105E+03 -.117E+03 0.605E+02 0.928E+02 0.120E+03 -.372E+02 0.117E+02 -.293E+01 0.345E-02 0.175E-02 -.915E-02 0.233E+02 -.105E+03 0.117E+03 -.605E+02 0.928E+02 -.120E+03 0.372E+02 0.117E+02 0.293E+01 -.345E-02 0.175E-02 0.915E-02 -.162E+02 0.356E+02 -.285E+02 0.377E+02 -.136E+02 0.415E+02 -.215E+02 -.220E+02 -.131E+02 -.116E-02 0.145E-02 -.206E-02 0.162E+02 0.356E+02 0.285E+02 -.377E+02 -.136E+02 -.415E+02 0.215E+02 -.220E+02 0.131E+02 0.116E-02 0.145E-02 0.206E-02 0.162E+02 -.356E+02 0.285E+02 -.377E+02 0.136E+02 -.415E+02 0.215E+02 0.220E+02 0.131E+02 0.116E-02 -.145E-02 0.206E-02 -.162E+02 -.356E+02 -.285E+02 0.377E+02 0.136E+02 0.415E+02 -.215E+02 0.220E+02 -.131E+02 -.116E-02 -.145E-02 -.206E-02 0.332E+02 -.406E-05 -.526E+02 -.616E+02 -.127E-05 0.296E+02 0.284E+02 0.000E+00 0.230E+02 -.244E-02 0.305E-07 0.483E-02 -.332E+02 0.406E-05 0.526E+02 0.616E+02 0.127E-05 -.296E+02 -.284E+02 0.000E+00 -.230E+02 0.244E-02 -.305E-07 -.483E-02 -.736E+02 0.206E-05 -.376E+02 0.815E+02 0.400E-07 0.391E+02 -.789E+01 0.424E-21 -.147E+01 -.265E-03 0.613E-08 -.520E-03 0.736E+02 -.206E-05 0.376E+02 -.815E+02 -.400E-07 -.391E+02 0.789E+01 -.424E-21 0.147E+01 0.265E-03 -.613E-08 0.520E-03 0.314E+02 -.572E-07 -.942E+02 -.354E+02 0.457E-06 0.102E+03 0.405E+01 0.000E+00 -.746E+01 -.411E-04 -.458E-08 0.251E-04 -.314E+02 0.572E-07 0.942E+02 0.354E+02 -.457E-06 -.102E+03 -.405E+01 0.000E+00 0.746E+01 0.411E-04 0.458E-08 -.251E-04 -.532E+02 -.131E-06 -.392E+02 0.599E+02 0.366E-07 0.420E+02 -.677E+01 0.000E+00 -.280E+01 -.282E-03 0.976E-09 0.709E-04 0.532E+02 0.131E-06 0.392E+02 -.599E+02 -.366E-07 -.420E+02 0.677E+01 0.000E+00 0.280E+01 0.282E-03 -.976E-09 -.709E-04 0.482E+02 -.899E-08 -.900E+02 -.534E+02 0.150E-06 0.967E+02 0.520E+01 0.000E+00 -.666E+01 -.655E-04 -.193E-08 0.842E-04 -.482E+02 0.899E-08 0.900E+02 0.534E+02 -.150E-06 -.967E+02 -.520E+01 0.000E+00 0.666E+01 0.655E-04 0.193E-08 -.842E-04 -.360E+02 0.271E+02 -.493E+02 0.405E+02 -.290E+02 0.546E+02 -.441E+01 0.190E+01 -.523E+01 -.573E-04 0.282E-04 -.986E-05 0.360E+02 0.271E+02 0.493E+02 -.405E+02 -.290E+02 -.546E+02 0.441E+01 0.190E+01 0.523E+01 0.573E-04 0.282E-04 0.985E-05 0.360E+02 -.271E+02 0.493E+02 -.405E+02 0.290E+02 -.546E+02 0.441E+01 -.190E+01 0.523E+01 0.573E-04 -.282E-04 0.986E-05 -.360E+02 -.271E+02 -.493E+02 0.405E+02 0.290E+02 0.546E+02 -.441E+01 -.190E+01 -.523E+01 -.573E-04 -.282E-04 -.985E-05 0.418E+02 0.655E+02 0.190E+02 -.460E+02 -.717E+02 -.208E+02 0.419E+01 0.615E+01 0.180E+01 0.325E-03 0.372E-03 0.194E-03 -.418E+02 0.655E+02 -.190E+02 0.460E+02 -.717E+02 0.208E+02 -.419E+01 0.615E+01 -.180E+01 -.325E-03 0.372E-03 -.194E-03 -.418E+02 -.655E+02 -.190E+02 0.460E+02 0.717E+02 0.208E+02 -.419E+01 -.615E+01 -.180E+01 -.325E-03 -.372E-03 -.194E-03 0.418E+02 -.655E+02 0.190E+02 -.460E+02 0.717E+02 -.208E+02 0.419E+01 -.615E+01 0.180E+01 0.325E-03 -.372E-03 0.194E-03 -.629E+02 -.189E+02 0.460E+02 0.699E+02 0.187E+02 -.494E+02 -.699E+01 0.280E+00 0.347E+01 0.155E-04 -.202E-04 -.626E-04 0.629E+02 -.189E+02 -.460E+02 -.699E+02 0.187E+02 0.494E+02 0.699E+01 0.280E+00 -.347E+01 -.155E-04 -.202E-04 0.626E-04 0.629E+02 0.189E+02 -.460E+02 -.699E+02 -.187E+02 0.494E+02 0.699E+01 -.280E+00 -.347E+01 -.155E-04 0.202E-04 0.626E-04 -.629E+02 0.189E+02 0.460E+02 0.699E+02 -.187E+02 -.494E+02 -.699E+01 -.280E+00 0.347E+01 0.155E-04 0.202E-04 -.626E-04 -.177E+02 -.454E+02 -.243E+02 0.188E+02 0.490E+02 0.312E+02 -.114E+01 -.354E+01 -.693E+01 0.135E-04 -.585E-05 -.208E-03 0.177E+02 -.454E+02 0.243E+02 -.188E+02 0.490E+02 -.312E+02 0.114E+01 -.354E+01 0.693E+01 -.135E-04 -.586E-05 0.208E-03 0.177E+02 0.454E+02 0.243E+02 -.188E+02 -.490E+02 -.312E+02 0.114E+01 0.354E+01 0.693E+01 -.135E-04 0.585E-05 0.208E-03 -.177E+02 0.454E+02 -.243E+02 0.188E+02 -.490E+02 0.312E+02 -.114E+01 0.354E+01 -.693E+01 0.135E-04 0.586E-05 -.208E-03 -.524E+02 0.259E+02 0.660E+02 0.580E+02 -.262E+02 -.723E+02 -.557E+01 0.232E+00 0.629E+01 0.103E-03 0.893E-04 0.206E-03 0.524E+02 0.259E+02 -.660E+02 -.580E+02 -.262E+02 0.723E+02 0.557E+01 0.232E+00 -.629E+01 -.103E-03 0.893E-04 -.206E-03 0.524E+02 -.259E+02 -.660E+02 -.580E+02 0.262E+02 0.723E+02 0.557E+01 -.232E+00 -.629E+01 -.103E-03 -.893E-04 -.206E-03 -.524E+02 -.259E+02 0.660E+02 0.580E+02 0.262E+02 -.723E+02 -.557E+01 -.232E+00 0.629E+01 0.103E-03 -.893E-04 0.206E-03 -.323E+02 0.503E+02 -.233E+02 0.351E+02 -.543E+02 0.295E+02 -.283E+01 0.402E+01 -.630E+01 -.279E-03 0.326E-03 0.200E-03 0.323E+02 0.503E+02 0.233E+02 -.351E+02 -.543E+02 -.295E+02 0.283E+01 0.402E+01 0.630E+01 0.279E-03 0.326E-03 -.200E-03 0.323E+02 -.503E+02 0.233E+02 -.351E+02 0.543E+02 -.295E+02 0.283E+01 -.402E+01 0.630E+01 0.279E-03 -.326E-03 -.200E-03 -.323E+02 -.503E+02 -.233E+02 0.351E+02 0.543E+02 0.295E+02 -.283E+01 -.402E+01 -.630E+01 -.279E-03 -.326E-03 0.200E-03 -.265E+01 0.802E+02 -.288E+01 0.336E+01 -.879E+02 0.227E+01 -.741E+00 0.767E+01 0.603E+00 -.600E-04 -.491E-04 -.171E-03 0.265E+01 0.802E+02 0.288E+01 -.336E+01 -.879E+02 -.227E+01 0.741E+00 0.767E+01 -.603E+00 0.600E-04 -.491E-04 0.171E-03 0.265E+01 -.802E+02 0.288E+01 -.336E+01 0.879E+02 -.227E+01 0.741E+00 -.767E+01 -.603E+00 0.600E-04 0.491E-04 0.171E-03 -.265E+01 -.802E+02 -.288E+01 0.336E+01 0.879E+02 0.227E+01 -.741E+00 -.767E+01 0.603E+00 -.600E-04 0.491E-04 -.171E-03 0.466E+02 -.102E+02 0.215E+02 -.534E+02 0.120E+02 -.253E+02 0.675E+01 -.178E+01 0.383E+01 -.127E-03 0.156E-03 -.205E-03 -.466E+02 -.102E+02 -.215E+02 0.534E+02 0.120E+02 0.253E+02 -.675E+01 -.178E+01 -.383E+01 0.127E-03 0.156E-03 0.205E-03 -.466E+02 0.102E+02 -.215E+02 0.534E+02 -.120E+02 0.253E+02 -.675E+01 0.178E+01 -.383E+01 0.127E-03 -.156E-03 0.205E-03 0.466E+02 0.102E+02 0.215E+02 -.534E+02 -.120E+02 -.253E+02 0.675E+01 0.178E+01 0.383E+01 -.127E-03 -.156E-03 -.205E-03 -.597E+02 -.790E-06 0.158E+02 0.668E+02 -.130E-05 -.183E+02 -.710E+01 -.847E-21 0.248E+01 0.422E-03 0.148E-09 0.770E-04 0.597E+02 0.790E-06 -.158E+02 -.668E+02 0.130E-05 0.183E+02 0.710E+01 0.847E-21 -.248E+01 -.422E-03 -.147E-09 -.770E-04 0.132E+02 0.735E-07 -.804E+02 -.136E+02 -.120E-06 0.886E+02 0.412E+00 0.000E+00 -.816E+01 -.133E-03 0.454E-09 0.158E-03 -.132E+02 -.735E-07 0.804E+02 0.136E+02 0.120E-06 -.886E+02 -.412E+00 0.000E+00 0.816E+01 0.133E-03 -.454E-09 -.158E-03 ----------------------------------------------------------------------------------------------- 0.201E-10 0.944E-10 -.177E-09 0.213E-12 0.606E-13 -.227E-12 -.285E-13 0.142E-13 -.178E-14 -.923E-12 0.175E-10 0.217E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43550 -0.00000 3.86845 0.007604 0.000000 -0.002306 5.55384 -0.00000 5.50389 -0.007604 0.000000 0.002306 2.94215 -0.00000 8.91210 -0.002567 0.000000 0.002563 16.04719 -0.00000 0.46024 0.002567 0.000000 -0.002563 23.02284 4.93955 7.80996 0.003116 0.000968 -0.003558 15.87919 4.93955 1.34730 -0.003116 0.000968 0.003558 5.92285 3.09622 1.45484 -0.003116 -0.000968 0.003558 13.06649 3.09622 7.91750 0.003116 -0.000968 -0.003558 9.49467 -0.00000 4.68617 0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.51650 4.01789 4.73994 0.000000 0.000000 0.000000 14.47284 4.01789 4.63240 0.000000 0.000000 0.000000 19.71692 4.02003 2.14808 0.006578 -0.004080 -0.011634 19.18511 4.02003 7.00918 -0.006578 -0.004080 0.011634 9.22877 4.01574 7.11672 -0.006578 0.004080 0.011634 9.76057 4.01574 2.25562 0.006578 0.004080 -0.011634 21.34620 5.28108 4.72831 -0.017774 -0.020195 -0.007807 17.55583 5.28108 4.42895 0.017774 -0.020195 0.007807 7.59949 2.75469 4.53649 0.017774 0.020195 0.007807 11.38985 2.75469 4.83585 -0.017774 0.020195 -0.007807 17.05742 2.75500 9.27594 0.017530 0.018601 -0.029072 21.84462 2.75500 -0.11867 -0.017530 0.018601 0.029072 11.88827 5.28077 -0.01113 -0.017530 -0.018601 0.029072 7.10107 5.28077 9.38347 0.017530 -0.018601 -0.029072 3.89853 -0.00000 2.57817 -0.000560 0.000000 -0.000989 15.09080 -0.00000 6.79417 0.000560 0.000000 0.000989 2.27577 -0.00000 5.82782 0.000010 0.000000 0.001515 16.71356 -0.00000 3.54452 -0.000010 0.000000 -0.001515 23.43552 6.24409 1.02044 -0.001474 0.001928 -0.012057 15.46651 6.24409 8.13682 0.001474 0.001928 0.012057 5.51016 1.79168 8.24436 0.001474 -0.001928 0.012057 13.47918 1.79168 1.12798 -0.001474 -0.001928 -0.012057 20.45602 3.86591 8.59693 0.002500 -0.003108 -0.002786 18.44601 3.86591 0.56034 -0.002500 -0.003108 0.002786 8.48967 4.16986 0.66787 -0.002500 0.003108 0.002786 10.49967 4.16986 8.70447 0.002500 0.003108 -0.002786 20.93422 4.17303 3.83660 0.009879 0.022486 0.020414 17.96781 4.17303 5.32067 -0.009879 0.022486 -0.020414 8.01146 3.86274 5.42820 -0.009879 -0.022486 -0.020414 10.97787 3.86274 3.94414 0.009879 -0.022486 0.020414 20.76789 5.09522 6.07433 0.015625 0.006986 -0.018933 18.13414 5.09522 3.08294 -0.015625 0.006986 0.018933 8.17780 2.94055 3.19048 -0.015625 -0.006986 0.018933 10.81154 2.94055 6.18186 0.015625 -0.006986 -0.018933 20.90185 6.59582 4.14142 0.003773 -0.005291 0.002617 18.00018 6.59582 5.01585 -0.003773 -0.005291 -0.002617 8.04383 1.43995 5.12339 -0.003773 0.005291 -0.002617 10.94551 1.43995 4.24895 0.003773 0.005291 0.002617 20.40516 1.45360 8.89568 0.002831 -0.013846 0.005401 18.49687 1.45360 0.26159 -0.002831 -0.013846 -0.005401 8.54052 6.58217 0.36913 -0.002831 0.013846 -0.005401 10.44882 6.58217 9.00321 0.002831 0.013846 0.005401 21.30799 2.95762 1.26020 0.018405 -0.001849 -0.025534 17.59404 2.95762 7.89706 -0.018405 -0.001849 0.025534 7.63770 5.07815 8.00460 -0.018405 0.001849 0.025534 11.35164 5.07815 1.36774 0.018405 0.001849 -0.025534 22.83382 5.34992 4.82728 -0.019492 -0.000546 0.002816 16.06821 5.34992 4.32999 0.019492 -0.000546 -0.002816 6.11186 2.68585 4.43752 0.019492 0.000546 -0.002816 12.87747 2.68585 4.93482 -0.019492 0.000546 0.002816 3.40248 2.70128 0.11585 -0.009134 -0.001238 0.002624 15.58686 2.70128 9.25649 0.009134 -0.001238 -0.002624 25.54321 5.33449 9.14895 0.009134 0.001238 -0.002624 13.35882 5.33449 0.00831 -0.009134 0.001238 0.002624 0.72271 -0.00000 1.94417 0.021969 0.000000 -0.001734 18.26663 -0.00000 7.42817 -0.021969 0.000000 0.001734 10.01909 -0.00000 6.65094 0.002122 0.000000 -0.004601 8.97025 -0.00000 2.72140 -0.002122 0.000000 0.004601 3.66650 2.74841 6.13826 -0.029123 0.030610 -0.041025 15.32283 2.74841 3.23409 0.029123 0.030610 0.041025 25.27918 5.28737 3.12655 0.029123 -0.030610 0.041025 13.62285 5.28737 6.03072 -0.029123 -0.030610 -0.041025 20.44366 5.84672 1.49965 -0.007531 -0.015876 -0.019029 18.45837 5.84672 7.65762 0.007531 -0.015876 0.019029 8.50202 2.18905 7.76516 0.007531 0.015876 0.019029 10.48732 2.18905 1.60718 -0.007531 0.015876 -0.019029 19.86278 2.20616 6.23356 -0.013458 0.024389 0.004348 19.03925 2.20616 2.92370 0.013458 0.024389 -0.004348 9.08290 5.82962 3.03124 0.013458 -0.024389 -0.004348 9.90643 5.82962 6.34110 -0.013458 -0.024389 0.004348 3.61066 2.99849 3.20567 -0.029646 -0.000011 -0.014974 15.37868 2.99849 6.16667 0.029646 -0.000011 0.014974 25.33502 5.03728 6.05914 0.029646 0.000011 0.014974 13.56701 5.03728 3.09813 -0.029646 0.000011 -0.014974 12.30215 -0.00000 7.91322 -0.002523 0.000000 -0.001055 6.68719 -0.00000 1.45912 0.002523 0.000000 0.001055 1.68628 -0.00000 2.14004 -0.006745 0.000000 -0.008934 17.30306 -0.00000 7.23230 0.006745 0.000000 0.008934 0.27060 -0.00000 2.80373 -0.010621 0.000000 0.013155 18.71873 -0.00000 6.56861 0.010621 0.000000 -0.013155 10.93718 -0.00000 7.04768 -0.008902 0.000000 -0.023189 8.05216 -0.00000 2.32466 0.008902 0.000000 0.023189 9.42576 -0.00000 7.42015 -0.005788 0.000000 0.004594 9.56358 -0.00000 1.95219 0.005788 0.000000 -0.004594 4.28570 2.45735 6.87375 0.026531 -0.024178 0.029744 14.70364 2.45735 2.49860 -0.026531 -0.024178 -0.029744 24.65999 5.57842 2.39106 -0.026531 0.024178 -0.029744 14.24204 5.57842 6.76621 0.026531 0.024178 0.029744 3.13668 1.94056 5.91386 -0.001977 -0.015629 0.002477 15.85266 1.94056 3.45848 0.001977 -0.015629 -0.002477 25.80901 6.09521 3.35094 0.001977 0.015629 -0.002477 13.09302 6.09521 5.80632 -0.001977 0.015629 0.002477 21.34064 5.81425 1.08248 -0.006639 0.002413 0.001539 17.56139 5.81425 8.07479 0.006639 0.002413 -0.001539 7.60504 2.22153 8.18232 0.006639 -0.002413 -0.001539 11.38430 2.22153 1.19002 -0.006639 -0.002413 0.001539 20.60912 6.28775 2.36813 0.009123 0.010721 0.005814 18.29292 6.28775 6.78914 -0.009123 0.010721 -0.005814 8.33657 1.74802 6.89668 -0.009123 -0.010721 -0.005814 10.65277 1.74802 2.47566 0.009123 -0.010721 0.005814 20.52638 2.17511 5.52069 0.006988 -0.000369 -0.015014 18.37565 2.17511 3.63657 -0.006988 -0.000369 0.015014 8.41931 5.86066 3.74411 -0.006988 0.000369 0.015014 10.57003 5.86066 5.62823 0.006988 0.000369 -0.015014 20.23605 1.70827 6.99889 0.003320 -0.003316 -0.011742 18.66598 1.70827 2.15838 -0.003320 -0.003316 0.011742 8.70963 6.32750 2.26592 -0.003320 0.003316 0.011742 10.27971 6.32750 7.10642 0.003320 0.003316 -0.011742 3.69694 2.01614 3.12258 0.002578 -0.000459 0.005261 15.29240 2.01614 6.24976 -0.002578 -0.000459 -0.005261 25.24874 6.01964 6.14222 -0.002578 0.000459 -0.005261 13.65329 6.01964 3.01504 0.002578 0.000459 0.005261 22.68379 3.20641 2.51357 0.022718 0.002608 0.012638 16.21824 3.20641 6.64369 -0.022718 0.002608 -0.012638 6.26190 4.82936 6.75123 -0.022718 -0.002608 -0.012638 12.72744 4.82936 2.62111 0.022718 -0.002608 0.012638 13.24818 -0.00000 7.61488 0.025479 0.000000 -0.026828 5.74115 -0.00000 1.75746 -0.025479 0.000000 0.026828 12.28032 -0.00000 8.89321 -0.010323 0.000000 0.029959 6.70902 -0.00000 0.47913 0.010323 0.000000 -0.029959 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8545579331 eV energy without entropy= -689.8545579331 energy(sigma->0) = -689.85455793 d Force = 0.1463245E-03[-0.453E-04, 0.338E-03] d Energy = 0.1586186E-03-0.123E-04 d Force =-0.1647379E+01[-0.165E+01,-0.164E+01] d Ewald =-0.1137114E+01-0.510E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1286113E-03 (-0.8591816E-02) number of electron 560.0000000 magnetization augmentation part 35.0819387 magnetization free energy = -0.677556313308E+03 energy without entropy= -0.677556313308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1680437E-03 (-0.1921955E-03) number of electron 560.0000000 magnetization augmentation part 35.0815471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9067 0.9067 free energy = -0.677556481352E+03 energy without entropy= -0.677556481352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1342501E-04 (-0.3806993E-05) number of electron 560.0000000 magnetization augmentation part 35.0816739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3989 1.0834 1.7145 free energy = -0.677556467927E+03 energy without entropy= -0.677556467927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.4937341E-05 (-0.2913104E-05) number of electron 560.0000000 magnetization augmentation part 35.0816739 magnetization free energy = -0.677556462990E+03 energy without entropy= -0.677556462990E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5378 2 -35.5378 3 -35.1558 4 -35.1558 5 -35.0895 6 -35.0895 7 -35.0895 8 -35.0895 9 -39.1822 10 -39.2117 11 -39.0903 12 -39.0903 13 -39.0803 14 -39.0803 15 -39.0803 16 -39.0803 17 -95.1667 18 -95.1667 19 -95.1667 20 -95.1667 21 -94.8713 22 -94.8713 23 -94.8713 24 -94.8713 25 -93.8939 26 -93.8939 27 -93.3495 28 -93.3495 29 -93.2616 30 -93.2616 31 -93.2616 32 -93.2616 33 -74.4345 34 -74.4345 35 -74.4345 36 -74.4345 37 -74.6600 38 -74.6600 39 -74.6600 40 -74.6600 41 -74.6497 42 -74.6497 43 -74.6497 44 -74.6497 45 -74.8469 46 -74.8469 47 -74.8469 48 -74.8469 49 -74.6071 50 -74.6071 51 -74.6071 52 -74.6071 53 -74.5277 54 -74.5277 55 -74.5277 56 -74.5277 57 -74.7378 58 -74.7378 59 -74.7378 60 -74.7378 61 -74.2013 62 -74.2013 63 -74.2013 64 -74.2013 65 -75.2485 66 -75.2485 67 -74.9222 68 -74.9222 69 -75.1345 70 -75.1346 71 -75.1345 72 -75.1346 73 -74.8726 74 -74.8726 75 -74.8726 76 -74.8726 77 -75.3714 78 -75.3714 79 -75.3714 80 -75.3714 81 -75.1601 82 -75.1601 83 -75.1601 84 -75.1601 85 -75.1226 86 -75.1226 87 -38.7694 88 -38.7694 89 -39.1571 90 -39.1571 91 -38.0623 92 -38.0623 93 -39.0001 94 -39.0001 95 -38.2903 96 -38.2903 97 -38.2903 98 -38.2903 99 -38.6006 100 -38.6006 101 -38.6006 102 -38.6006 103 -38.2559 104 -38.2559 105 -38.2559 106 -38.2559 107 -38.5207 108 -38.5207 109 -38.5207 110 -38.5207 111 -39.1309 112 -39.1309 113 -39.1309 114 -39.1309 115 -38.8269 116 -38.8269 117 -38.8269 118 -38.8269 119 -38.6420 120 -38.6420 121 -38.6420 122 -38.6420 123 -38.5005 124 -38.5004 125 -38.5005 126 -38.5004 127 -38.6277 128 -38.6277 129 -38.7993 130 -38.7993 E-fermi : -0.1691 XC(G=0): -8.5155 alpha+bet : -7.6875 Fermi energy: -0.1691457027 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2539 2.00000 2 -28.2539 2.00000 3 -27.8900 2.00000 4 -27.8899 2.00000 5 -27.8182 2.00000 6 -27.8181 2.00000 7 -27.8122 2.00000 8 -27.8121 2.00000 9 -23.5805 2.00000 10 -23.5719 2.00000 11 -23.5145 2.00000 12 -23.5117 2.00000 13 -23.2676 2.00000 14 -23.2620 2.00000 15 -23.2081 2.00000 16 -23.2037 2.00000 17 -20.1343 2.00000 18 -20.1089 2.00000 19 -20.0744 2.00000 20 -20.0500 2.00000 21 -19.9718 2.00000 22 -19.9529 2.00000 23 -19.9276 2.00000 24 -19.9234 2.00000 25 -19.8893 2.00000 26 -19.8691 2.00000 27 -19.8276 2.00000 28 -19.8257 2.00000 29 -19.7483 2.00000 30 -19.7449 2.00000 31 -19.7149 2.00000 32 -19.7021 2.00000 33 -19.6994 2.00000 34 -19.6899 2.00000 35 -19.6770 2.00000 36 -19.6603 2.00000 37 -19.4440 2.00000 38 -19.4150 2.00000 39 -19.3983 2.00000 40 -19.3934 2.00000 41 -19.3455 2.00000 42 -19.3439 2.00000 43 -19.3232 2.00000 44 -19.3195 2.00000 45 -19.3023 2.00000 46 -19.2996 2.00000 47 -19.2541 2.00000 48 -19.2442 2.00000 49 -19.2208 2.00000 50 -19.1816 2.00000 51 -19.1153 2.00000 52 -19.0921 2.00000 53 -19.0866 2.00000 54 -19.0776 2.00000 55 -19.0307 2.00000 56 -19.0296 2.00000 57 -19.0271 2.00000 58 -19.0140 2.00000 59 -18.9801 2.00000 60 -18.9600 2.00000 61 -18.9238 2.00000 62 -18.9000 2.00000 63 -13.5432 2.00000 64 -13.5419 2.00000 65 -13.0089 2.00000 66 -13.0039 2.00000 67 -12.9306 2.00000 68 -12.9284 2.00000 69 -12.8748 2.00000 70 -12.8720 2.00000 71 -11.7546 2.00000 72 -11.7527 2.00000 73 -11.7527 2.00000 74 -11.7526 2.00000 75 -11.7283 2.00000 76 -11.7282 2.00000 77 -11.4260 2.00000 78 -11.4198 2.00000 79 -11.4018 2.00000 80 -11.3973 2.00000 81 -11.3906 2.00000 82 -11.3904 2.00000 83 -11.3812 2.00000 84 -11.3773 2.00000 85 -11.3579 2.00000 86 -11.3569 2.00000 87 -11.3315 2.00000 88 -11.3272 2.00000 89 -11.3049 2.00000 90 -11.3021 2.00000 91 -11.3020 2.00000 92 -11.2995 2.00000 93 -11.2907 2.00000 94 -11.2880 2.00000 95 -9.6296 2.00000 96 -9.4615 2.00000 97 -9.4214 2.00000 98 -9.2584 2.00000 99 -9.2568 2.00000 100 -9.0243 2.00000 101 -9.0142 2.00000 102 -8.8653 2.00000 103 -8.1809 2.00000 104 -8.0509 2.00000 105 -7.9732 2.00000 106 -7.9001 2.00000 107 -7.8958 2.00000 108 -7.8652 2.00000 109 -7.8193 2.00000 110 -7.7941 2.00000 111 -7.7830 2.00000 112 -7.6918 2.00000 113 -7.6709 2.00000 114 -7.6501 2.00000 115 -7.6445 2.00000 116 -7.6200 2.00000 117 -7.5711 2.00000 118 -7.5384 2.00000 119 -7.5022 2.00000 120 -7.4938 2.00000 121 -7.4306 2.00000 122 -7.3474 2.00000 123 -7.3460 2.00000 124 -7.2389 2.00000 125 -7.1552 2.00000 126 -7.1551 2.00000 127 -7.1241 2.00000 128 -7.0398 2.00000 129 -6.9452 2.00000 130 -6.9004 2.00000 131 -6.8109 2.00000 132 -6.8042 2.00000 133 -6.7700 2.00000 134 -6.7470 2.00000 135 -6.7020 2.00000 136 -6.6682 2.00000 137 -6.5485 2.00000 138 -6.5434 2.00000 139 -6.5415 2.00000 140 -6.4203 2.00000 141 -6.3987 2.00000 142 -6.3923 2.00000 143 -6.2721 2.00000 144 -6.2647 2.00000 145 -6.1076 2.00000 146 -6.1036 2.00000 147 -5.9188 2.00000 148 -5.8789 2.00000 149 -5.5348 2.00000 150 -5.4994 2.00000 151 -5.3644 2.00000 152 -5.3460 2.00000 153 -5.1360 2.00000 154 -5.0778 2.00000 155 -5.0689 2.00000 156 -5.0147 2.00000 157 -5.0092 2.00000 158 -4.8472 2.00000 159 -4.7498 2.00000 160 -4.7333 2.00000 161 -4.7305 2.00000 162 -4.6248 2.00000 163 -4.6117 2.00000 164 -4.5723 2.00000 165 -4.5085 2.00000 166 -4.4826 2.00000 167 -4.3258 2.00000 168 -4.3102 2.00000 169 -3.9799 2.00000 170 -3.8866 2.00000 171 -3.8544 2.00000 172 -3.8226 2.00000 173 -3.7869 2.00000 174 -3.7615 2.00000 175 -3.6835 2.00000 176 -3.6566 2.00000 177 -3.6361 2.00000 178 -3.6041 2.00000 179 -3.5672 2.00000 180 -3.5185 2.00000 181 -3.4274 2.00000 182 -3.4139 2.00000 183 -3.4105 2.00000 184 -3.4024 2.00000 185 -3.3661 2.00000 186 -3.3452 2.00000 187 -3.3245 2.00000 188 -3.2915 2.00000 189 -3.2851 2.00000 190 -3.2616 2.00000 191 -3.2079 2.00000 192 -3.1599 2.00000 193 -3.1429 2.00000 194 -3.1218 2.00000 195 -3.0812 2.00000 196 -3.0106 2.00000 197 -2.9960 2.00000 198 -2.9895 2.00000 199 -2.9658 2.00000 200 -2.9151 2.00000 201 -2.8971 2.00000 202 -2.8312 2.00000 203 -2.7636 2.00000 204 -2.7584 2.00000 205 -2.7461 2.00000 206 -2.7119 2.00000 207 -2.6980 2.00000 208 -2.6846 2.00000 209 -2.5668 2.00000 210 -2.5520 2.00000 211 -2.4680 2.00000 212 -2.4406 2.00000 213 -2.4312 2.00000 214 -2.4241 2.00000 215 -2.3725 2.00000 216 -2.3566 2.00000 217 -2.3514 2.00000 218 -2.2852 2.00000 219 -2.2687 2.00000 220 -2.1983 2.00000 221 -2.1196 2.00000 222 -2.1019 2.00000 223 -2.1002 2.00000 224 -1.9710 2.00000 225 -1.9699 2.00000 226 -1.9556 2.00000 227 -1.9337 2.00000 228 -1.9268 2.00000 229 -1.7167 2.00000 230 -1.7115 2.00000 231 -1.7098 2.00000 232 -1.6881 2.00000 233 -1.6558 2.00000 234 -1.6511 2.00000 235 -1.6022 2.00000 236 -1.5613 2.00000 237 -1.4593 2.00000 238 -1.4587 2.00000 239 -1.4540 2.00000 240 -1.3822 2.00000 241 -1.3500 2.00000 242 -1.3432 2.00000 243 -1.3350 2.00000 244 -1.3312 2.00000 245 -1.2964 2.00000 246 -1.2523 2.00000 247 -1.2501 2.00000 248 -1.2280 2.00000 249 -1.2238 2.00000 250 -1.2060 2.00000 251 -1.1681 2.00000 252 -1.1378 2.00000 253 -1.1257 2.00000 254 -1.1098 2.00000 255 -1.1007 2.00000 256 -1.0896 2.00000 257 -1.0714 2.00000 258 -1.0612 2.00000 259 -1.0385 2.00000 260 -1.0341 2.00000 261 -1.0176 2.00000 262 -1.0136 2.00000 263 -1.0136 2.00000 264 -1.0067 2.00000 265 -0.9925 2.00000 266 -0.9772 2.00000 267 -0.9300 2.00000 268 -0.9238 2.00000 269 -0.8997 2.00000 270 -0.8752 2.00000 271 -0.8366 2.00000 272 -0.8359 2.00000 273 -0.8301 2.00000 274 -0.8005 2.00000 275 -0.7264 2.00000 276 -0.7234 2.00000 277 -0.7211 2.00000 278 -0.7210 2.00000 279 -0.5267 2.00000 280 -0.5162 2.00000 281 4.4175 0.00000 282 5.5510 0.00000 283 5.7280 0.00000 284 6.0301 0.00000 285 6.1483 0.00000 286 6.3138 0.00000 287 6.3778 0.00000 288 6.4415 0.00000 289 6.5854 0.00000 290 6.6747 0.00000 291 6.7941 0.00000 292 6.8743 0.00000 293 6.9487 0.00000 294 6.9660 0.00000 295 7.1084 0.00000 296 7.1387 0.00000 297 7.1607 0.00000 298 7.2104 0.00000 299 7.3679 0.00000 300 7.4367 0.00000 301 7.4435 0.00000 302 7.4540 0.00000 303 7.5325 0.00000 304 7.5348 0.00000 305 7.5538 0.00000 306 7.5889 0.00000 307 7.5909 0.00000 308 7.6830 0.00000 309 7.7269 0.00000 310 7.7458 0.00000 311 7.7837 0.00000 312 7.7880 0.00000 313 7.8048 0.00000 314 7.8922 0.00000 315 7.8987 0.00000 316 7.9014 0.00000 317 7.9528 0.00000 318 7.9586 0.00000 319 7.9881 0.00000 320 8.0213 0.00000 321 8.0330 0.00000 322 8.0756 0.00000 323 8.1054 0.00000 324 8.1773 0.00000 325 8.2177 0.00000 326 8.2199 0.00000 327 8.2265 0.00000 328 8.2454 0.00000 329 8.3257 0.00000 330 8.3601 0.00000 331 8.4072 0.00000 332 8.4511 0.00000 333 8.4567 0.00000 334 8.4694 0.00000 335 8.4831 0.00000 336 8.5387 0.00000 337 8.5527 0.00000 338 8.5665 0.00000 339 8.6654 0.00000 340 8.6897 0.00000 341 8.6898 0.00000 342 8.7188 0.00000 343 8.7288 0.00000 344 8.7507 0.00000 345 8.7767 0.00000 346 8.8167 0.00000 347 8.8546 0.00000 348 8.8947 0.00000 349 8.9120 0.00000 350 8.9941 0.00000 351 8.9955 0.00000 352 9.0025 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2539 2.00000 2 -28.2539 2.00000 3 -27.8900 2.00000 4 -27.8900 2.00000 5 -27.8182 2.00000 6 -27.8181 2.00000 7 -27.8121 2.00000 8 -27.8121 2.00000 9 -23.5798 2.00000 10 -23.5726 2.00000 11 -23.5152 2.00000 12 -23.5109 2.00000 13 -23.2680 2.00000 14 -23.2616 2.00000 15 -23.2076 2.00000 16 -23.2041 2.00000 17 -20.1342 2.00000 18 -20.1084 2.00000 19 -20.0747 2.00000 20 -20.0510 2.00000 21 -19.9704 2.00000 22 -19.9519 2.00000 23 -19.9267 2.00000 24 -19.9253 2.00000 25 -19.8897 2.00000 26 -19.8691 2.00000 27 -19.8273 2.00000 28 -19.8266 2.00000 29 -19.7467 2.00000 30 -19.7462 2.00000 31 -19.7182 2.00000 32 -19.7024 2.00000 33 -19.6953 2.00000 34 -19.6867 2.00000 35 -19.6811 2.00000 36 -19.6597 2.00000 37 -19.4420 2.00000 38 -19.4152 2.00000 39 -19.4002 2.00000 40 -19.3941 2.00000 41 -19.3496 2.00000 42 -19.3403 2.00000 43 -19.3222 2.00000 44 -19.3208 2.00000 45 -19.3024 2.00000 46 -19.2973 2.00000 47 -19.2608 2.00000 48 -19.2404 2.00000 49 -19.2141 2.00000 50 -19.1865 2.00000 51 -19.1145 2.00000 52 -19.0922 2.00000 53 -19.0864 2.00000 54 -19.0784 2.00000 55 -19.0313 2.00000 56 -19.0293 2.00000 57 -19.0273 2.00000 58 -19.0132 2.00000 59 -18.9802 2.00000 60 -18.9598 2.00000 61 -18.9238 2.00000 62 -18.9001 2.00000 63 -13.5426 2.00000 64 -13.5426 2.00000 65 -13.0067 2.00000 66 -13.0062 2.00000 67 -12.9297 2.00000 68 -12.9294 2.00000 69 -12.8734 2.00000 70 -12.8730 2.00000 71 -11.7540 2.00000 72 -11.7535 2.00000 73 -11.7528 2.00000 74 -11.7525 2.00000 75 -11.7283 2.00000 76 -11.7282 2.00000 77 -11.4236 2.00000 78 -11.4234 2.00000 79 -11.4001 2.00000 80 -11.4000 2.00000 81 -11.3880 2.00000 82 -11.3876 2.00000 83 -11.3817 2.00000 84 -11.3810 2.00000 85 -11.3571 2.00000 86 -11.3571 2.00000 87 -11.3292 2.00000 88 -11.3292 2.00000 89 -11.3036 2.00000 90 -11.3032 2.00000 91 -11.3014 2.00000 92 -11.3012 2.00000 93 -11.2891 2.00000 94 -11.2891 2.00000 95 -9.6189 2.00000 96 -9.4886 2.00000 97 -9.4082 2.00000 98 -9.2896 2.00000 99 -9.1992 2.00000 100 -9.0734 2.00000 101 -8.9860 2.00000 102 -8.8694 2.00000 103 -8.1721 2.00000 104 -8.0527 2.00000 105 -8.0030 2.00000 106 -7.8993 2.00000 107 -7.8765 2.00000 108 -7.8622 2.00000 109 -7.8132 2.00000 110 -7.8110 2.00000 111 -7.7414 2.00000 112 -7.7392 2.00000 113 -7.6548 2.00000 114 -7.6496 2.00000 115 -7.6225 2.00000 116 -7.6141 2.00000 117 -7.5657 2.00000 118 -7.5618 2.00000 119 -7.5010 2.00000 120 -7.4927 2.00000 121 -7.4198 2.00000 122 -7.3626 2.00000 123 -7.3112 2.00000 124 -7.2523 2.00000 125 -7.1728 2.00000 126 -7.1500 2.00000 127 -7.1285 2.00000 128 -7.1206 2.00000 129 -6.8907 2.00000 130 -6.8734 2.00000 131 -6.8333 2.00000 132 -6.8043 2.00000 133 -6.7633 2.00000 134 -6.7135 2.00000 135 -6.7020 2.00000 136 -6.6655 2.00000 137 -6.5918 2.00000 138 -6.5495 2.00000 139 -6.5255 2.00000 140 -6.4170 2.00000 141 -6.4062 2.00000 142 -6.3902 2.00000 143 -6.2683 2.00000 144 -6.2663 2.00000 145 -6.1140 2.00000 146 -6.0952 2.00000 147 -5.9110 2.00000 148 -5.8872 2.00000 149 -5.5236 2.00000 150 -5.5068 2.00000 151 -5.3840 2.00000 152 -5.3427 2.00000 153 -5.1117 2.00000 154 -5.0975 2.00000 155 -5.0698 2.00000 156 -5.0200 2.00000 157 -4.9368 2.00000 158 -4.9048 2.00000 159 -4.7547 2.00000 160 -4.7482 2.00000 161 -4.6663 2.00000 162 -4.6444 2.00000 163 -4.6046 2.00000 164 -4.5870 2.00000 165 -4.5092 2.00000 166 -4.4998 2.00000 167 -4.3334 2.00000 168 -4.3067 2.00000 169 -3.9900 2.00000 170 -3.8999 2.00000 171 -3.8346 2.00000 172 -3.8195 2.00000 173 -3.7829 2.00000 174 -3.7577 2.00000 175 -3.6993 2.00000 176 -3.6915 2.00000 177 -3.6027 2.00000 178 -3.5988 2.00000 179 -3.5734 2.00000 180 -3.5387 2.00000 181 -3.4198 2.00000 182 -3.4193 2.00000 183 -3.3970 2.00000 184 -3.3877 2.00000 185 -3.3476 2.00000 186 -3.3448 2.00000 187 -3.3246 2.00000 188 -3.3163 2.00000 189 -3.2763 2.00000 190 -3.2590 2.00000 191 -3.2164 2.00000 192 -3.1435 2.00000 193 -3.1352 2.00000 194 -3.1103 2.00000 195 -3.0822 2.00000 196 -3.0430 2.00000 197 -3.0398 2.00000 198 -2.9909 2.00000 199 -2.9458 2.00000 200 -2.8906 2.00000 201 -2.8669 2.00000 202 -2.8542 2.00000 203 -2.7529 2.00000 204 -2.7526 2.00000 205 -2.7313 2.00000 206 -2.7167 2.00000 207 -2.7048 2.00000 208 -2.6892 2.00000 209 -2.5764 2.00000 210 -2.5448 2.00000 211 -2.4582 2.00000 212 -2.4557 2.00000 213 -2.4096 2.00000 214 -2.4085 2.00000 215 -2.3674 2.00000 216 -2.3657 2.00000 217 -2.3600 2.00000 218 -2.3217 2.00000 219 -2.2749 2.00000 220 -2.1775 2.00000 221 -2.1182 2.00000 222 -2.1074 2.00000 223 -2.0902 2.00000 224 -1.9798 2.00000 225 -1.9746 2.00000 226 -1.9468 2.00000 227 -1.9461 2.00000 228 -1.9292 2.00000 229 -1.7117 2.00000 230 -1.7094 2.00000 231 -1.6981 2.00000 232 -1.6800 2.00000 233 -1.6726 2.00000 234 -1.6304 2.00000 235 -1.5854 2.00000 236 -1.5821 2.00000 237 -1.4756 2.00000 238 -1.4735 2.00000 239 -1.4383 2.00000 240 -1.3721 2.00000 241 -1.3718 2.00000 242 -1.3483 2.00000 243 -1.3201 2.00000 244 -1.3179 2.00000 245 -1.2886 2.00000 246 -1.2669 2.00000 247 -1.2535 2.00000 248 -1.2452 2.00000 249 -1.2179 2.00000 250 -1.1868 2.00000 251 -1.1759 2.00000 252 -1.1405 2.00000 253 -1.1341 2.00000 254 -1.1322 2.00000 255 -1.0996 2.00000 256 -1.0937 2.00000 257 -1.0865 2.00000 258 -1.0453 2.00000 259 -1.0376 2.00000 260 -1.0267 2.00000 261 -1.0158 2.00000 262 -1.0042 2.00000 263 -0.9974 2.00000 264 -0.9944 2.00000 265 -0.9703 2.00000 266 -0.9571 2.00000 267 -0.9476 2.00000 268 -0.9304 2.00000 269 -0.9120 2.00000 270 -0.8870 2.00000 271 -0.8670 2.00000 272 -0.8351 2.00000 273 -0.8335 2.00000 274 -0.7964 2.00000 275 -0.7416 2.00000 276 -0.7335 2.00000 277 -0.7213 2.00000 278 -0.6725 2.00000 279 -0.5358 2.00000 280 -0.5244 2.00000 281 4.7649 0.00000 282 4.9301 0.00000 283 5.8435 0.00000 284 5.9115 0.00000 285 6.1777 0.00000 286 6.3640 0.00000 287 6.3906 0.00000 288 6.5047 0.00000 289 6.6432 0.00000 290 6.7651 0.00000 291 6.8739 0.00000 292 6.9703 0.00000 293 7.0096 0.00000 294 7.0354 0.00000 295 7.0545 0.00000 296 7.1838 0.00000 297 7.1892 0.00000 298 7.2941 0.00000 299 7.3063 0.00000 300 7.3204 0.00000 301 7.3887 0.00000 302 7.4005 0.00000 303 7.4992 0.00000 304 7.5567 0.00000 305 7.5696 0.00000 306 7.6026 0.00000 307 7.6458 0.00000 308 7.6530 0.00000 309 7.6699 0.00000 310 7.7256 0.00000 311 7.7493 0.00000 312 7.7682 0.00000 313 7.7921 0.00000 314 7.8123 0.00000 315 7.8431 0.00000 316 7.8960 0.00000 317 7.9175 0.00000 318 7.9631 0.00000 319 7.9976 0.00000 320 8.0223 0.00000 321 8.0498 0.00000 322 8.1011 0.00000 323 8.1081 0.00000 324 8.1598 0.00000 325 8.2231 0.00000 326 8.2247 0.00000 327 8.2461 0.00000 328 8.2662 0.00000 329 8.3226 0.00000 330 8.3297 0.00000 331 8.3463 0.00000 332 8.3969 0.00000 333 8.4345 0.00000 334 8.4777 0.00000 335 8.5126 0.00000 336 8.5624 0.00000 337 8.5665 0.00000 338 8.6047 0.00000 339 8.6327 0.00000 340 8.6964 0.00000 341 8.7122 0.00000 342 8.7123 0.00000 343 8.7250 0.00000 344 8.7618 0.00000 345 8.7795 0.00000 346 8.8128 0.00000 347 8.8865 0.00000 348 8.9132 0.00000 349 8.9231 0.00000 350 8.9556 0.00000 351 8.9760 0.00000 352 9.0197 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2539 2.00000 2 -28.2539 2.00000 3 -27.8900 2.00000 4 -27.8899 2.00000 5 -27.8182 2.00000 6 -27.8181 2.00000 7 -27.8122 2.00000 8 -27.8121 2.00000 9 -23.5790 2.00000 10 -23.5734 2.00000 11 -23.5160 2.00000 12 -23.5101 2.00000 13 -23.2684 2.00000 14 -23.2612 2.00000 15 -23.2072 2.00000 16 -23.2045 2.00000 17 -20.1345 2.00000 18 -20.1086 2.00000 19 -20.0742 2.00000 20 -20.0503 2.00000 21 -19.9692 2.00000 22 -19.9526 2.00000 23 -19.9273 2.00000 24 -19.9256 2.00000 25 -19.8903 2.00000 26 -19.8684 2.00000 27 -19.8294 2.00000 28 -19.8253 2.00000 29 -19.7477 2.00000 30 -19.7448 2.00000 31 -19.7206 2.00000 32 -19.7021 2.00000 33 -19.6889 2.00000 34 -19.6876 2.00000 35 -19.6852 2.00000 36 -19.6589 2.00000 37 -19.4400 2.00000 38 -19.4154 2.00000 39 -19.4019 2.00000 40 -19.3945 2.00000 41 -19.3540 2.00000 42 -19.3369 2.00000 43 -19.3236 2.00000 44 -19.3185 2.00000 45 -19.3027 2.00000 46 -19.2957 2.00000 47 -19.2670 2.00000 48 -19.2334 2.00000 49 -19.2100 2.00000 50 -19.1921 2.00000 51 -19.1152 2.00000 52 -19.0920 2.00000 53 -19.0864 2.00000 54 -19.0782 2.00000 55 -19.0317 2.00000 56 -19.0292 2.00000 57 -19.0274 2.00000 58 -19.0124 2.00000 59 -18.9803 2.00000 60 -18.9597 2.00000 61 -18.9239 2.00000 62 -18.9003 2.00000 63 -13.5432 2.00000 64 -13.5420 2.00000 65 -13.0085 2.00000 66 -13.0044 2.00000 67 -12.9301 2.00000 68 -12.9287 2.00000 69 -12.8750 2.00000 70 -12.8715 2.00000 71 -11.7539 2.00000 72 -11.7534 2.00000 73 -11.7531 2.00000 74 -11.7524 2.00000 75 -11.7284 2.00000 76 -11.7281 2.00000 77 -11.4257 2.00000 78 -11.4201 2.00000 79 -11.4022 2.00000 80 -11.3970 2.00000 81 -11.3910 2.00000 82 -11.3900 2.00000 83 -11.3807 2.00000 84 -11.3782 2.00000 85 -11.3577 2.00000 86 -11.3575 2.00000 87 -11.3317 2.00000 88 -11.3269 2.00000 89 -11.3053 2.00000 90 -11.3028 2.00000 91 -11.3015 2.00000 92 -11.2991 2.00000 93 -11.2907 2.00000 94 -11.2880 2.00000 95 -9.6287 2.00000 96 -9.4569 2.00000 97 -9.4139 2.00000 98 -9.2714 2.00000 99 -9.2327 2.00000 100 -9.0579 2.00000 101 -9.0448 2.00000 102 -8.8215 2.00000 103 -8.1736 2.00000 104 -8.0583 2.00000 105 -7.9880 2.00000 106 -7.9108 2.00000 107 -7.8939 2.00000 108 -7.8604 2.00000 109 -7.8170 2.00000 110 -7.8006 2.00000 111 -7.7870 2.00000 112 -7.6581 2.00000 113 -7.6565 2.00000 114 -7.6527 2.00000 115 -7.6367 2.00000 116 -7.6183 2.00000 117 -7.5637 2.00000 118 -7.5497 2.00000 119 -7.5053 2.00000 120 -7.4740 2.00000 121 -7.4163 2.00000 122 -7.3892 2.00000 123 -7.3535 2.00000 124 -7.2571 2.00000 125 -7.1459 2.00000 126 -7.1443 2.00000 127 -7.1300 2.00000 128 -7.0590 2.00000 129 -6.9826 2.00000 130 -6.9085 2.00000 131 -6.7750 2.00000 132 -6.7730 2.00000 133 -6.7715 2.00000 134 -6.7170 2.00000 135 -6.6856 2.00000 136 -6.6791 2.00000 137 -6.6003 2.00000 138 -6.5544 2.00000 139 -6.5315 2.00000 140 -6.4107 2.00000 141 -6.4065 2.00000 142 -6.3833 2.00000 143 -6.2764 2.00000 144 -6.2609 2.00000 145 -6.1233 2.00000 146 -6.0841 2.00000 147 -5.9033 2.00000 148 -5.8955 2.00000 149 -5.5564 2.00000 150 -5.4554 2.00000 151 -5.4049 2.00000 152 -5.3395 2.00000 153 -5.1332 2.00000 154 -5.1012 2.00000 155 -5.0316 2.00000 156 -5.0248 2.00000 157 -4.9629 2.00000 158 -4.8577 2.00000 159 -4.7967 2.00000 160 -4.7407 2.00000 161 -4.6722 2.00000 162 -4.6379 2.00000 163 -4.6245 2.00000 164 -4.5480 2.00000 165 -4.5204 2.00000 166 -4.5074 2.00000 167 -4.3375 2.00000 168 -4.3043 2.00000 169 -4.0051 2.00000 170 -3.8796 2.00000 171 -3.8550 2.00000 172 -3.8161 2.00000 173 -3.7803 2.00000 174 -3.7738 2.00000 175 -3.6832 2.00000 176 -3.6551 2.00000 177 -3.6329 2.00000 178 -3.5888 2.00000 179 -3.5604 2.00000 180 -3.5536 2.00000 181 -3.4506 2.00000 182 -3.4200 2.00000 183 -3.3969 2.00000 184 -3.3862 2.00000 185 -3.3566 2.00000 186 -3.3339 2.00000 187 -3.3213 2.00000 188 -3.3062 2.00000 189 -3.2681 2.00000 190 -3.2523 2.00000 191 -3.2175 2.00000 192 -3.1751 2.00000 193 -3.1470 2.00000 194 -3.0972 2.00000 195 -3.0720 2.00000 196 -3.0345 2.00000 197 -3.0168 2.00000 198 -2.9688 2.00000 199 -2.9632 2.00000 200 -2.8846 2.00000 201 -2.8804 2.00000 202 -2.8266 2.00000 203 -2.7630 2.00000 204 -2.7533 2.00000 205 -2.7510 2.00000 206 -2.7169 2.00000 207 -2.7081 2.00000 208 -2.6753 2.00000 209 -2.5887 2.00000 210 -2.5381 2.00000 211 -2.4828 2.00000 212 -2.4471 2.00000 213 -2.4001 2.00000 214 -2.3976 2.00000 215 -2.3796 2.00000 216 -2.3702 2.00000 217 -2.3623 2.00000 218 -2.2705 2.00000 219 -2.2615 2.00000 220 -2.2137 2.00000 221 -2.1178 2.00000 222 -2.1035 2.00000 223 -2.0943 2.00000 224 -1.9862 2.00000 225 -1.9831 2.00000 226 -1.9685 2.00000 227 -1.9372 2.00000 228 -1.9257 2.00000 229 -1.7093 2.00000 230 -1.7029 2.00000 231 -1.7020 2.00000 232 -1.6821 2.00000 233 -1.6746 2.00000 234 -1.6296 2.00000 235 -1.5809 2.00000 236 -1.5790 2.00000 237 -1.4720 2.00000 238 -1.4672 2.00000 239 -1.4524 2.00000 240 -1.3986 2.00000 241 -1.3763 2.00000 242 -1.3320 2.00000 243 -1.3267 2.00000 244 -1.3255 2.00000 245 -1.2916 2.00000 246 -1.2752 2.00000 247 -1.2328 2.00000 248 -1.2260 2.00000 249 -1.2240 2.00000 250 -1.1893 2.00000 251 -1.1713 2.00000 252 -1.1483 2.00000 253 -1.1433 2.00000 254 -1.1197 2.00000 255 -1.0977 2.00000 256 -1.0721 2.00000 257 -1.0721 2.00000 258 -1.0656 2.00000 259 -1.0426 2.00000 260 -1.0415 2.00000 261 -1.0311 2.00000 262 -1.0253 2.00000 263 -0.9830 2.00000 264 -0.9749 2.00000 265 -0.9747 2.00000 266 -0.9530 2.00000 267 -0.9517 2.00000 268 -0.9128 2.00000 269 -0.8970 2.00000 270 -0.8836 2.00000 271 -0.8752 2.00000 272 -0.8555 2.00000 273 -0.8336 2.00000 274 -0.7971 2.00000 275 -0.7414 2.00000 276 -0.7358 2.00000 277 -0.7199 2.00000 278 -0.6810 2.00000 279 -0.5329 2.00000 280 -0.5168 2.00000 281 4.9528 0.00000 282 5.1240 0.00000 283 5.2073 0.00000 284 5.7198 0.00000 285 6.3032 0.00000 286 6.3779 0.00000 287 6.5938 0.00000 288 6.6630 0.00000 289 6.7363 0.00000 290 6.8459 0.00000 291 6.8618 0.00000 292 6.8840 0.00000 293 7.0054 0.00000 294 7.1128 0.00000 295 7.1295 0.00000 296 7.1359 0.00000 297 7.1665 0.00000 298 7.2470 0.00000 299 7.2577 0.00000 300 7.3072 0.00000 301 7.3607 0.00000 302 7.4921 0.00000 303 7.5217 0.00000 304 7.5369 0.00000 305 7.5973 0.00000 306 7.6210 0.00000 307 7.6327 0.00000 308 7.6681 0.00000 309 7.6839 0.00000 310 7.6897 0.00000 311 7.7637 0.00000 312 7.7747 0.00000 313 7.7779 0.00000 314 7.8230 0.00000 315 7.8298 0.00000 316 7.8721 0.00000 317 7.9060 0.00000 318 7.9097 0.00000 319 7.9149 0.00000 320 8.0183 0.00000 321 8.0210 0.00000 322 8.0498 0.00000 323 8.1631 0.00000 324 8.2020 0.00000 325 8.2059 0.00000 326 8.2226 0.00000 327 8.2427 0.00000 328 8.2558 0.00000 329 8.3582 0.00000 330 8.3775 0.00000 331 8.3944 0.00000 332 8.4482 0.00000 333 8.4731 0.00000 334 8.4993 0.00000 335 8.5028 0.00000 336 8.5073 0.00000 337 8.5515 0.00000 338 8.5526 0.00000 339 8.6108 0.00000 340 8.6190 0.00000 341 8.6653 0.00000 342 8.6655 0.00000 343 8.6998 0.00000 344 8.7967 0.00000 345 8.7998 0.00000 346 8.8094 0.00000 347 8.8213 0.00000 348 8.8366 0.00000 349 8.8741 0.00000 350 8.9595 0.00000 351 8.9761 0.00000 352 8.9841 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2539 2.00000 2 -28.2539 2.00000 3 -27.8900 2.00000 4 -27.8899 2.00000 5 -27.8181 2.00000 6 -27.8181 2.00000 7 -27.8122 2.00000 8 -27.8121 2.00000 9 -23.5803 2.00000 10 -23.5716 2.00000 11 -23.5144 2.00000 12 -23.5116 2.00000 13 -23.2679 2.00000 14 -23.2623 2.00000 15 -23.2082 2.00000 16 -23.2038 2.00000 17 -20.1392 2.00000 18 -20.1054 2.00000 19 -20.0873 2.00000 20 -20.0374 2.00000 21 -19.9684 2.00000 22 -19.9573 2.00000 23 -19.9240 2.00000 24 -19.9219 2.00000 25 -19.8825 2.00000 26 -19.8755 2.00000 27 -19.8276 2.00000 28 -19.8242 2.00000 29 -19.7477 2.00000 30 -19.7447 2.00000 31 -19.7201 2.00000 32 -19.7059 2.00000 33 -19.7003 2.00000 34 -19.6896 2.00000 35 -19.6830 2.00000 36 -19.6486 2.00000 37 -19.4382 2.00000 38 -19.4171 2.00000 39 -19.3974 2.00000 40 -19.3932 2.00000 41 -19.3458 2.00000 42 -19.3441 2.00000 43 -19.3235 2.00000 44 -19.3203 2.00000 45 -19.3012 2.00000 46 -19.2940 2.00000 47 -19.2548 2.00000 48 -19.2418 2.00000 49 -19.2240 2.00000 50 -19.1846 2.00000 51 -19.1140 2.00000 52 -19.0947 2.00000 53 -19.0881 2.00000 54 -19.0784 2.00000 55 -19.0308 2.00000 56 -19.0307 2.00000 57 -19.0302 2.00000 58 -19.0138 2.00000 59 -18.9796 2.00000 60 -18.9594 2.00000 61 -18.9239 2.00000 62 -18.9002 2.00000 63 -13.5452 2.00000 64 -13.5447 2.00000 65 -13.0105 2.00000 66 -13.0056 2.00000 67 -12.9226 2.00000 68 -12.9218 2.00000 69 -12.8753 2.00000 70 -12.8709 2.00000 71 -11.7546 2.00000 72 -11.7537 2.00000 73 -11.7531 2.00000 74 -11.7531 2.00000 75 -11.7305 2.00000 76 -11.7299 2.00000 77 -11.4264 2.00000 78 -11.4203 2.00000 79 -11.4021 2.00000 80 -11.3979 2.00000 81 -11.3910 2.00000 82 -11.3905 2.00000 83 -11.3818 2.00000 84 -11.3781 2.00000 85 -11.3578 2.00000 86 -11.3569 2.00000 87 -11.3318 2.00000 88 -11.3271 2.00000 89 -11.3041 2.00000 90 -11.3031 2.00000 91 -11.3021 2.00000 92 -11.2997 2.00000 93 -11.2910 2.00000 94 -11.2880 2.00000 95 -9.5890 2.00000 96 -9.4052 2.00000 97 -9.3792 2.00000 98 -9.2909 2.00000 99 -9.2119 2.00000 100 -9.0933 2.00000 101 -9.0764 2.00000 102 -8.9192 2.00000 103 -8.1355 2.00000 104 -8.1135 2.00000 105 -8.0436 2.00000 106 -7.8939 2.00000 107 -7.8829 2.00000 108 -7.8709 2.00000 109 -7.8199 2.00000 110 -7.7900 2.00000 111 -7.7671 2.00000 112 -7.6976 2.00000 113 -7.6843 2.00000 114 -7.6436 2.00000 115 -7.6330 2.00000 116 -7.5905 2.00000 117 -7.5901 2.00000 118 -7.5270 2.00000 119 -7.4889 2.00000 120 -7.4816 2.00000 121 -7.4526 2.00000 122 -7.3441 2.00000 123 -7.3314 2.00000 124 -7.2482 2.00000 125 -7.2266 2.00000 126 -7.1380 2.00000 127 -7.0550 2.00000 128 -7.0359 2.00000 129 -6.8950 2.00000 130 -6.8925 2.00000 131 -6.8361 2.00000 132 -6.8060 2.00000 133 -6.7360 2.00000 134 -6.7294 2.00000 135 -6.7050 2.00000 136 -6.6715 2.00000 137 -6.5626 2.00000 138 -6.5209 2.00000 139 -6.4884 2.00000 140 -6.4582 2.00000 141 -6.4437 2.00000 142 -6.3299 2.00000 143 -6.3250 2.00000 144 -6.2987 2.00000 145 -6.1096 2.00000 146 -6.0984 2.00000 147 -5.9149 2.00000 148 -5.8763 2.00000 149 -5.5411 2.00000 150 -5.4749 2.00000 151 -5.3467 2.00000 152 -5.3260 2.00000 153 -5.1646 2.00000 154 -5.0892 2.00000 155 -5.0467 2.00000 156 -5.0209 2.00000 157 -4.9947 2.00000 158 -4.8425 2.00000 159 -4.7597 2.00000 160 -4.7261 2.00000 161 -4.7105 2.00000 162 -4.6766 2.00000 163 -4.6365 2.00000 164 -4.5415 2.00000 165 -4.4841 2.00000 166 -4.4484 2.00000 167 -4.4160 2.00000 168 -4.3871 2.00000 169 -3.9650 2.00000 170 -3.9434 2.00000 171 -3.8893 2.00000 172 -3.7917 2.00000 173 -3.7567 2.00000 174 -3.7359 2.00000 175 -3.6557 2.00000 176 -3.6423 2.00000 177 -3.5609 2.00000 178 -3.4951 2.00000 179 -3.4904 2.00000 180 -3.4773 2.00000 181 -3.4644 2.00000 182 -3.4049 2.00000 183 -3.3690 2.00000 184 -3.3684 2.00000 185 -3.3479 2.00000 186 -3.3415 2.00000 187 -3.3040 2.00000 188 -3.2880 2.00000 189 -3.2876 2.00000 190 -3.2464 2.00000 191 -3.2291 2.00000 192 -3.2061 2.00000 193 -3.1847 2.00000 194 -3.1231 2.00000 195 -3.1045 2.00000 196 -3.0713 2.00000 197 -3.0393 2.00000 198 -3.0325 2.00000 199 -2.9696 2.00000 200 -2.9407 2.00000 201 -2.9015 2.00000 202 -2.8254 2.00000 203 -2.8100 2.00000 204 -2.7971 2.00000 205 -2.7813 2.00000 206 -2.7773 2.00000 207 -2.7074 2.00000 208 -2.6945 2.00000 209 -2.5647 2.00000 210 -2.5471 2.00000 211 -2.4741 2.00000 212 -2.4359 2.00000 213 -2.4164 2.00000 214 -2.4046 2.00000 215 -2.3679 2.00000 216 -2.3668 2.00000 217 -2.3244 2.00000 218 -2.2082 2.00000 219 -2.2077 2.00000 220 -2.1779 2.00000 221 -2.1173 2.00000 222 -2.1163 2.00000 223 -2.0544 2.00000 224 -1.9794 2.00000 225 -1.9618 2.00000 226 -1.9607 2.00000 227 -1.9587 2.00000 228 -1.9429 2.00000 229 -1.6962 2.00000 230 -1.6860 2.00000 231 -1.6818 2.00000 232 -1.6782 2.00000 233 -1.6647 2.00000 234 -1.6571 2.00000 235 -1.6030 2.00000 236 -1.5924 2.00000 237 -1.4934 2.00000 238 -1.4620 2.00000 239 -1.4477 2.00000 240 -1.3796 2.00000 241 -1.3591 2.00000 242 -1.3369 2.00000 243 -1.3316 2.00000 244 -1.3165 2.00000 245 -1.2931 2.00000 246 -1.2724 2.00000 247 -1.2385 2.00000 248 -1.2308 2.00000 249 -1.2151 2.00000 250 -1.1759 2.00000 251 -1.1730 2.00000 252 -1.1380 2.00000 253 -1.1287 2.00000 254 -1.1178 2.00000 255 -1.1061 2.00000 256 -1.0928 2.00000 257 -1.0751 2.00000 258 -1.0700 2.00000 259 -1.0674 2.00000 260 -1.0315 2.00000 261 -1.0278 2.00000 262 -1.0273 2.00000 263 -0.9940 2.00000 264 -0.9939 2.00000 265 -0.9904 2.00000 266 -0.9823 2.00000 267 -0.9379 2.00000 268 -0.9312 2.00000 269 -0.9277 2.00000 270 -0.8848 2.00000 271 -0.8736 2.00000 272 -0.8370 2.00000 273 -0.8301 2.00000 274 -0.8283 2.00000 275 -0.7514 2.00000 276 -0.7310 2.00000 277 -0.7219 2.00000 278 -0.7158 2.00000 279 -0.5303 2.00000 280 -0.5091 2.00000 281 4.9765 0.00000 282 5.2056 0.00000 283 5.9499 0.00000 284 5.9780 0.00000 285 6.0679 0.00000 286 6.1826 0.00000 287 6.3084 0.00000 288 6.5252 0.00000 289 6.5277 0.00000 290 6.5961 0.00000 291 6.7925 0.00000 292 6.8165 0.00000 293 6.8490 0.00000 294 6.9197 0.00000 295 7.0560 0.00000 296 7.0950 0.00000 297 7.1301 0.00000 298 7.1877 0.00000 299 7.1911 0.00000 300 7.3438 0.00000 301 7.3707 0.00000 302 7.4227 0.00000 303 7.4749 0.00000 304 7.5318 0.00000 305 7.5814 0.00000 306 7.5995 0.00000 307 7.6384 0.00000 308 7.6458 0.00000 309 7.7341 0.00000 310 7.8072 0.00000 311 7.8097 0.00000 312 7.8332 0.00000 313 7.8338 0.00000 314 7.8446 0.00000 315 7.8719 0.00000 316 7.9131 0.00000 317 7.9861 0.00000 318 8.0304 0.00000 319 8.0439 0.00000 320 8.0727 0.00000 321 8.1243 0.00000 322 8.1522 0.00000 323 8.1644 0.00000 324 8.1729 0.00000 325 8.2748 0.00000 326 8.2783 0.00000 327 8.2821 0.00000 328 8.3428 0.00000 329 8.3453 0.00000 330 8.3545 0.00000 331 8.3624 0.00000 332 8.4838 0.00000 333 8.5167 0.00000 334 8.5180 0.00000 335 8.5490 0.00000 336 8.5822 0.00000 337 8.5824 0.00000 338 8.6392 0.00000 339 8.6417 0.00000 340 8.6684 0.00000 341 8.6757 0.00000 342 8.7176 0.00000 343 8.7242 0.00000 344 8.7467 0.00000 345 8.8371 0.00000 346 8.8564 0.00000 347 8.8567 0.00000 348 8.8862 0.00000 349 8.9106 0.00000 350 8.9107 0.00000 351 8.9885 0.00000 352 8.9926 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2539 2.00000 2 -28.2539 2.00000 3 -27.8900 2.00000 4 -27.8900 2.00000 5 -27.8181 2.00000 6 -27.8181 2.00000 7 -27.8122 2.00000 8 -27.8121 2.00000 9 -23.5795 2.00000 10 -23.5724 2.00000 11 -23.5151 2.00000 12 -23.5108 2.00000 13 -23.2683 2.00000 14 -23.2619 2.00000 15 -23.2078 2.00000 16 -23.2042 2.00000 17 -20.1390 2.00000 18 -20.1053 2.00000 19 -20.0875 2.00000 20 -20.0377 2.00000 21 -19.9669 2.00000 22 -19.9563 2.00000 23 -19.9250 2.00000 24 -19.9242 2.00000 25 -19.8802 2.00000 26 -19.8756 2.00000 27 -19.8268 2.00000 28 -19.8264 2.00000 29 -19.7464 2.00000 30 -19.7463 2.00000 31 -19.7227 2.00000 32 -19.7039 2.00000 33 -19.6985 2.00000 34 -19.6878 2.00000 35 -19.6861 2.00000 36 -19.6482 2.00000 37 -19.4361 2.00000 38 -19.4171 2.00000 39 -19.3997 2.00000 40 -19.3936 2.00000 41 -19.3497 2.00000 42 -19.3403 2.00000 43 -19.3224 2.00000 44 -19.3217 2.00000 45 -19.3010 2.00000 46 -19.2933 2.00000 47 -19.2608 2.00000 48 -19.2374 2.00000 49 -19.2174 2.00000 50 -19.1895 2.00000 51 -19.1146 2.00000 52 -19.0943 2.00000 53 -19.0885 2.00000 54 -19.0778 2.00000 55 -19.0319 2.00000 56 -19.0308 2.00000 57 -19.0295 2.00000 58 -19.0131 2.00000 59 -18.9797 2.00000 60 -18.9593 2.00000 61 -18.9238 2.00000 62 -18.9004 2.00000 63 -13.5451 2.00000 64 -13.5449 2.00000 65 -13.0083 2.00000 66 -13.0079 2.00000 67 -12.9224 2.00000 68 -12.9220 2.00000 69 -12.8730 2.00000 70 -12.8729 2.00000 71 -11.7544 2.00000 72 -11.7540 2.00000 73 -11.7532 2.00000 74 -11.7531 2.00000 75 -11.7303 2.00000 76 -11.7301 2.00000 77 -11.4240 2.00000 78 -11.4239 2.00000 79 -11.4003 2.00000 80 -11.4000 2.00000 81 -11.3886 2.00000 82 -11.3882 2.00000 83 -11.3825 2.00000 84 -11.3817 2.00000 85 -11.3571 2.00000 86 -11.3571 2.00000 87 -11.3294 2.00000 88 -11.3293 2.00000 89 -11.3032 2.00000 90 -11.3029 2.00000 91 -11.3019 2.00000 92 -11.3017 2.00000 93 -11.2893 2.00000 94 -11.2892 2.00000 95 -9.5885 2.00000 96 -9.4051 2.00000 97 -9.3788 2.00000 98 -9.2839 2.00000 99 -9.2132 2.00000 100 -9.1018 2.00000 101 -9.0789 2.00000 102 -8.9142 2.00000 103 -8.1353 2.00000 104 -8.1119 2.00000 105 -8.0457 2.00000 106 -7.9004 2.00000 107 -7.8923 2.00000 108 -7.8492 2.00000 109 -7.8188 2.00000 110 -7.7867 2.00000 111 -7.7548 2.00000 112 -7.7437 2.00000 113 -7.7051 2.00000 114 -7.6210 2.00000 115 -7.6073 2.00000 116 -7.5812 2.00000 117 -7.5746 2.00000 118 -7.5543 2.00000 119 -7.4893 2.00000 120 -7.4744 2.00000 121 -7.4425 2.00000 122 -7.3457 2.00000 123 -7.3434 2.00000 124 -7.2439 2.00000 125 -7.2422 2.00000 126 -7.1294 2.00000 127 -7.0560 2.00000 128 -7.0324 2.00000 129 -6.9132 2.00000 130 -6.8774 2.00000 131 -6.8371 2.00000 132 -6.8148 2.00000 133 -6.7402 2.00000 134 -6.7114 2.00000 135 -6.7090 2.00000 136 -6.6942 2.00000 137 -6.5486 2.00000 138 -6.4935 2.00000 139 -6.4844 2.00000 140 -6.4806 2.00000 141 -6.4405 2.00000 142 -6.3251 2.00000 143 -6.3191 2.00000 144 -6.3162 2.00000 145 -6.1099 2.00000 146 -6.0966 2.00000 147 -5.9053 2.00000 148 -5.8869 2.00000 149 -5.5184 2.00000 150 -5.4845 2.00000 151 -5.3510 2.00000 152 -5.3446 2.00000 153 -5.1281 2.00000 154 -5.1253 2.00000 155 -5.0589 2.00000 156 -5.0219 2.00000 157 -4.9221 2.00000 158 -4.9056 2.00000 159 -4.7327 2.00000 160 -4.7164 2.00000 161 -4.7117 2.00000 162 -4.6899 2.00000 163 -4.6013 2.00000 164 -4.5918 2.00000 165 -4.4834 2.00000 166 -4.4537 2.00000 167 -4.4214 2.00000 168 -4.3825 2.00000 169 -3.9691 2.00000 170 -3.9503 2.00000 171 -3.8797 2.00000 172 -3.7754 2.00000 173 -3.7548 2.00000 174 -3.7449 2.00000 175 -3.6625 2.00000 176 -3.6318 2.00000 177 -3.5465 2.00000 178 -3.5028 2.00000 179 -3.4950 2.00000 180 -3.4889 2.00000 181 -3.4783 2.00000 182 -3.3912 2.00000 183 -3.3787 2.00000 184 -3.3692 2.00000 185 -3.3523 2.00000 186 -3.3208 2.00000 187 -3.3197 2.00000 188 -3.2893 2.00000 189 -3.2647 2.00000 190 -3.2437 2.00000 191 -3.2261 2.00000 192 -3.2012 2.00000 193 -3.1968 2.00000 194 -3.1042 2.00000 195 -3.0923 2.00000 196 -3.0861 2.00000 197 -3.0280 2.00000 198 -3.0232 2.00000 199 -2.9487 2.00000 200 -2.9457 2.00000 201 -2.8954 2.00000 202 -2.8904 2.00000 203 -2.8155 2.00000 204 -2.8019 2.00000 205 -2.7815 2.00000 206 -2.7563 2.00000 207 -2.7121 2.00000 208 -2.7020 2.00000 209 -2.5566 2.00000 210 -2.5282 2.00000 211 -2.4711 2.00000 212 -2.4360 2.00000 213 -2.4144 2.00000 214 -2.4109 2.00000 215 -2.3727 2.00000 216 -2.3535 2.00000 217 -2.3315 2.00000 218 -2.2309 2.00000 219 -2.2197 2.00000 220 -2.1530 2.00000 221 -2.1238 2.00000 222 -2.1080 2.00000 223 -2.0602 2.00000 224 -1.9762 2.00000 225 -1.9756 2.00000 226 -1.9694 2.00000 227 -1.9639 2.00000 228 -1.9365 2.00000 229 -1.7032 2.00000 230 -1.6808 2.00000 231 -1.6717 2.00000 232 -1.6713 2.00000 233 -1.6707 2.00000 234 -1.6506 2.00000 235 -1.6098 2.00000 236 -1.5761 2.00000 237 -1.5027 2.00000 238 -1.4611 2.00000 239 -1.4497 2.00000 240 -1.3797 2.00000 241 -1.3604 2.00000 242 -1.3421 2.00000 243 -1.3279 2.00000 244 -1.3140 2.00000 245 -1.2859 2.00000 246 -1.2749 2.00000 247 -1.2643 2.00000 248 -1.2206 2.00000 249 -1.2048 2.00000 250 -1.1836 2.00000 251 -1.1590 2.00000 252 -1.1586 2.00000 253 -1.1420 2.00000 254 -1.1332 2.00000 255 -1.1203 2.00000 256 -1.0868 2.00000 257 -1.0741 2.00000 258 -1.0475 2.00000 259 -1.0339 2.00000 260 -1.0330 2.00000 261 -1.0097 2.00000 262 -1.0010 2.00000 263 -0.9966 2.00000 264 -0.9921 2.00000 265 -0.9864 2.00000 266 -0.9690 2.00000 267 -0.9684 2.00000 268 -0.9485 2.00000 269 -0.9138 2.00000 270 -0.8934 2.00000 271 -0.8671 2.00000 272 -0.8645 2.00000 273 -0.8298 2.00000 274 -0.8265 2.00000 275 -0.7813 2.00000 276 -0.7404 2.00000 277 -0.7237 2.00000 278 -0.6681 2.00000 279 -0.5323 2.00000 280 -0.5229 2.00000 281 5.1505 0.00000 282 5.4596 0.00000 283 5.5164 0.00000 284 5.6005 0.00000 285 6.1230 0.00000 286 6.1868 0.00000 287 6.3567 0.00000 288 6.4983 0.00000 289 6.5120 0.00000 290 6.6504 0.00000 291 6.8298 0.00000 292 6.8589 0.00000 293 6.9519 0.00000 294 7.0861 0.00000 295 7.1027 0.00000 296 7.1328 0.00000 297 7.1722 0.00000 298 7.2526 0.00000 299 7.2691 0.00000 300 7.2876 0.00000 301 7.3850 0.00000 302 7.4133 0.00000 303 7.4299 0.00000 304 7.5599 0.00000 305 7.5724 0.00000 306 7.5970 0.00000 307 7.6435 0.00000 308 7.6660 0.00000 309 7.6814 0.00000 310 7.7212 0.00000 311 7.7869 0.00000 312 7.8175 0.00000 313 7.8187 0.00000 314 7.8625 0.00000 315 7.9015 0.00000 316 7.9327 0.00000 317 7.9550 0.00000 318 7.9706 0.00000 319 8.0349 0.00000 320 8.0509 0.00000 321 8.0944 0.00000 322 8.1525 0.00000 323 8.1878 0.00000 324 8.1965 0.00000 325 8.2275 0.00000 326 8.2420 0.00000 327 8.2858 0.00000 328 8.2906 0.00000 329 8.3424 0.00000 330 8.3717 0.00000 331 8.3970 0.00000 332 8.3985 0.00000 333 8.4186 0.00000 334 8.4919 0.00000 335 8.5279 0.00000 336 8.5600 0.00000 337 8.5885 0.00000 338 8.5983 0.00000 339 8.6108 0.00000 340 8.6838 0.00000 341 8.7030 0.00000 342 8.7457 0.00000 343 8.7862 0.00000 344 8.8220 0.00000 345 8.8401 0.00000 346 8.8638 0.00000 347 8.8992 0.00000 348 8.9109 0.00000 349 8.9204 0.00000 350 8.9536 0.00000 351 8.9981 0.00000 352 9.0206 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2539 2.00000 2 -28.2539 2.00000 3 -27.8900 2.00000 4 -27.8899 2.00000 5 -27.8182 2.00000 6 -27.8181 2.00000 7 -27.8122 2.00000 8 -27.8121 2.00000 9 -23.5788 2.00000 10 -23.5731 2.00000 11 -23.5159 2.00000 12 -23.5100 2.00000 13 -23.2687 2.00000 14 -23.2615 2.00000 15 -23.2073 2.00000 16 -23.2047 2.00000 17 -20.1392 2.00000 18 -20.1055 2.00000 19 -20.0871 2.00000 20 -20.0369 2.00000 21 -19.9657 2.00000 22 -19.9571 2.00000 23 -19.9289 2.00000 24 -19.9227 2.00000 25 -19.8775 2.00000 26 -19.8758 2.00000 27 -19.8281 2.00000 28 -19.8263 2.00000 29 -19.7479 2.00000 30 -19.7448 2.00000 31 -19.7242 2.00000 32 -19.7002 2.00000 33 -19.6988 2.00000 34 -19.6891 2.00000 35 -19.6871 2.00000 36 -19.6476 2.00000 37 -19.4338 2.00000 38 -19.4172 2.00000 39 -19.4015 2.00000 40 -19.3941 2.00000 41 -19.3541 2.00000 42 -19.3369 2.00000 43 -19.3238 2.00000 44 -19.3195 2.00000 45 -19.3009 2.00000 46 -19.2928 2.00000 47 -19.2665 2.00000 48 -19.2302 2.00000 49 -19.2145 2.00000 50 -19.1934 2.00000 51 -19.1148 2.00000 52 -19.0945 2.00000 53 -19.0889 2.00000 54 -19.0780 2.00000 55 -19.0323 2.00000 56 -19.0318 2.00000 57 -19.0285 2.00000 58 -19.0124 2.00000 59 -18.9797 2.00000 60 -18.9592 2.00000 61 -18.9238 2.00000 62 -18.9006 2.00000 63 -13.5455 2.00000 64 -13.5445 2.00000 65 -13.0101 2.00000 66 -13.0060 2.00000 67 -12.9230 2.00000 68 -12.9212 2.00000 69 -12.8753 2.00000 70 -12.8707 2.00000 71 -11.7552 2.00000 72 -11.7537 2.00000 73 -11.7534 2.00000 74 -11.7524 2.00000 75 -11.7303 2.00000 76 -11.7300 2.00000 77 -11.4262 2.00000 78 -11.4206 2.00000 79 -11.4024 2.00000 80 -11.3976 2.00000 81 -11.3915 2.00000 82 -11.3900 2.00000 83 -11.3813 2.00000 84 -11.3791 2.00000 85 -11.3576 2.00000 86 -11.3575 2.00000 87 -11.3320 2.00000 88 -11.3267 2.00000 89 -11.3043 2.00000 90 -11.3038 2.00000 91 -11.3017 2.00000 92 -11.2994 2.00000 93 -11.2911 2.00000 94 -11.2878 2.00000 95 -9.5878 2.00000 96 -9.4050 2.00000 97 -9.3780 2.00000 98 -9.2764 2.00000 99 -9.2166 2.00000 100 -9.1053 2.00000 101 -9.0858 2.00000 102 -8.9093 2.00000 103 -8.1365 2.00000 104 -8.1107 2.00000 105 -8.0463 2.00000 106 -7.9123 2.00000 107 -7.8781 2.00000 108 -7.8542 2.00000 109 -7.8173 2.00000 110 -7.7920 2.00000 111 -7.7791 2.00000 112 -7.7079 2.00000 113 -7.6870 2.00000 114 -7.6427 2.00000 115 -7.6226 2.00000 116 -7.5799 2.00000 117 -7.5778 2.00000 118 -7.5154 2.00000 119 -7.4946 2.00000 120 -7.4772 2.00000 121 -7.4417 2.00000 122 -7.3661 2.00000 123 -7.3407 2.00000 124 -7.2654 2.00000 125 -7.2236 2.00000 126 -7.1201 2.00000 127 -7.0572 2.00000 128 -7.0194 2.00000 129 -6.9135 2.00000 130 -6.9006 2.00000 131 -6.8284 2.00000 132 -6.7825 2.00000 133 -6.7753 2.00000 134 -6.7641 2.00000 135 -6.6956 2.00000 136 -6.6666 2.00000 137 -6.5280 2.00000 138 -6.4915 2.00000 139 -6.4868 2.00000 140 -6.4826 2.00000 141 -6.4397 2.00000 142 -6.3415 2.00000 143 -6.3242 2.00000 144 -6.2985 2.00000 145 -6.1231 2.00000 146 -6.0800 2.00000 147 -5.8995 2.00000 148 -5.8984 2.00000 149 -5.5362 2.00000 150 -5.4269 2.00000 151 -5.3860 2.00000 152 -5.3416 2.00000 153 -5.1487 2.00000 154 -5.1128 2.00000 155 -5.0606 2.00000 156 -5.0148 2.00000 157 -4.9817 2.00000 158 -4.8381 2.00000 159 -4.7332 2.00000 160 -4.7099 2.00000 161 -4.7089 2.00000 162 -4.6977 2.00000 163 -4.6417 2.00000 164 -4.5729 2.00000 165 -4.4769 2.00000 166 -4.4608 2.00000 167 -4.4194 2.00000 168 -4.3869 2.00000 169 -3.9695 2.00000 170 -3.9433 2.00000 171 -3.8939 2.00000 172 -3.7757 2.00000 173 -3.7691 2.00000 174 -3.7192 2.00000 175 -3.6472 2.00000 176 -3.6197 2.00000 177 -3.5318 2.00000 178 -3.5295 2.00000 179 -3.5112 2.00000 180 -3.4826 2.00000 181 -3.4643 2.00000 182 -3.4232 2.00000 183 -3.3876 2.00000 184 -3.3586 2.00000 185 -3.3207 2.00000 186 -3.3149 2.00000 187 -3.3107 2.00000 188 -3.2749 2.00000 189 -3.2706 2.00000 190 -3.2441 2.00000 191 -3.2424 2.00000 192 -3.1991 2.00000 193 -3.1960 2.00000 194 -3.1266 2.00000 195 -3.1122 2.00000 196 -3.0947 2.00000 197 -3.0239 2.00000 198 -2.9994 2.00000 199 -2.9608 2.00000 200 -2.9322 2.00000 201 -2.8852 2.00000 202 -2.8818 2.00000 203 -2.8295 2.00000 204 -2.8035 2.00000 205 -2.7831 2.00000 206 -2.7375 2.00000 207 -2.7081 2.00000 208 -2.6959 2.00000 209 -2.5928 2.00000 210 -2.5103 2.00000 211 -2.4595 2.00000 212 -2.4539 2.00000 213 -2.4118 2.00000 214 -2.3947 2.00000 215 -2.3817 2.00000 216 -2.3540 2.00000 217 -2.3321 2.00000 218 -2.2303 2.00000 219 -2.2006 2.00000 220 -2.1662 2.00000 221 -2.1328 2.00000 222 -2.1173 2.00000 223 -2.0620 2.00000 224 -2.0018 2.00000 225 -1.9689 2.00000 226 -1.9604 2.00000 227 -1.9577 2.00000 228 -1.9478 2.00000 229 -1.6986 2.00000 230 -1.6874 2.00000 231 -1.6686 2.00000 232 -1.6648 2.00000 233 -1.6619 2.00000 234 -1.6540 2.00000 235 -1.6012 2.00000 236 -1.5744 2.00000 237 -1.4911 2.00000 238 -1.4670 2.00000 239 -1.4467 2.00000 240 -1.4103 2.00000 241 -1.3578 2.00000 242 -1.3468 2.00000 243 -1.3364 2.00000 244 -1.3298 2.00000 245 -1.3096 2.00000 246 -1.2861 2.00000 247 -1.2316 2.00000 248 -1.2291 2.00000 249 -1.1806 2.00000 250 -1.1760 2.00000 251 -1.1757 2.00000 252 -1.1528 2.00000 253 -1.1231 2.00000 254 -1.0923 2.00000 255 -1.0898 2.00000 256 -1.0841 2.00000 257 -1.0753 2.00000 258 -1.0735 2.00000 259 -1.0640 2.00000 260 -1.0451 2.00000 261 -1.0231 2.00000 262 -1.0040 2.00000 263 -1.0006 2.00000 264 -0.9945 2.00000 265 -0.9850 2.00000 266 -0.9643 2.00000 267 -0.9462 2.00000 268 -0.9231 2.00000 269 -0.9142 2.00000 270 -0.8936 2.00000 271 -0.8855 2.00000 272 -0.8646 2.00000 273 -0.8298 2.00000 274 -0.8245 2.00000 275 -0.7936 2.00000 276 -0.7495 2.00000 277 -0.7178 2.00000 278 -0.6757 2.00000 279 -0.5231 2.00000 280 -0.5211 2.00000 281 5.2393 0.00000 282 5.4737 0.00000 283 5.6771 0.00000 284 5.7104 0.00000 285 5.7896 0.00000 286 5.9367 0.00000 287 6.0957 0.00000 288 6.4352 0.00000 289 6.7387 0.00000 290 6.7646 0.00000 291 6.9069 0.00000 292 7.0046 0.00000 293 7.0098 0.00000 294 7.0648 0.00000 295 7.1071 0.00000 296 7.1571 0.00000 297 7.1866 0.00000 298 7.2117 0.00000 299 7.2568 0.00000 300 7.3504 0.00000 301 7.3988 0.00000 302 7.4768 0.00000 303 7.5217 0.00000 304 7.5301 0.00000 305 7.5506 0.00000 306 7.6224 0.00000 307 7.6596 0.00000 308 7.6630 0.00000 309 7.6821 0.00000 310 7.7661 0.00000 311 7.7810 0.00000 312 7.7971 0.00000 313 7.8057 0.00000 314 7.8715 0.00000 315 7.8894 0.00000 316 7.9182 0.00000 317 7.9533 0.00000 318 7.9728 0.00000 319 8.0051 0.00000 320 8.0338 0.00000 321 8.0537 0.00000 322 8.0923 0.00000 323 8.1210 0.00000 324 8.1738 0.00000 325 8.1879 0.00000 326 8.2161 0.00000 327 8.2297 0.00000 328 8.3017 0.00000 329 8.3560 0.00000 330 8.3802 0.00000 331 8.3956 0.00000 332 8.4326 0.00000 333 8.4744 0.00000 334 8.5181 0.00000 335 8.5226 0.00000 336 8.5633 0.00000 337 8.5999 0.00000 338 8.6079 0.00000 339 8.6198 0.00000 340 8.6256 0.00000 341 8.6852 0.00000 342 8.7042 0.00000 343 8.7100 0.00000 344 8.8055 0.00000 345 8.8087 0.00000 346 8.9020 0.00000 347 8.9253 0.00000 348 8.9458 0.00000 349 8.9852 0.00000 350 8.9943 0.00000 351 9.0139 0.00000 352 9.0198 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.090 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.090 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.797 -0.000 0.000 -16.549 -0.000 0.000 -0.001 -0.001 -0.000 -16.799 0.000 -0.000 -16.551 0.000 -0.001 -0.001 0.000 0.000 -16.798 0.000 0.000 -16.550 -0.000 -0.000 -16.549 -0.000 0.000 -16.297 -0.000 0.000 -0.001 -0.001 -0.000 -16.551 0.000 -0.000 -16.299 0.000 -0.001 -0.001 0.000 0.000 -16.550 0.000 0.000 -16.298 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.013 -0.020 0.000 0.014 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.073 0.007 0.000 -0.063 0.004 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.181 0.000 0.000 -1.182 0.000 0.000 0.030 0.006 0.000 0.000 0.000 -0.013 0.073 0.000 3.050 -0.050 0.000 -1.078 0.049 0.000 0.000 0.030 -0.013 -0.005 -0.020 0.007 0.000 -0.050 3.231 0.000 0.049 -1.237 0.000 0.000 -0.016 -0.010 -0.010 0.000 0.000 -1.182 0.000 0.000 1.195 0.000 0.000 -0.024 -0.006 0.000 0.000 0.000 0.014 -0.063 0.000 -1.078 0.049 0.000 1.116 -0.048 0.000 0.000 -0.024 0.014 0.005 0.021 0.004 0.000 0.049 -1.237 0.000 -0.048 1.254 0.000 0.000 0.012 0.009 0.010 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.030 -0.016 0.000 -0.024 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.005 0.010 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2907731 Edisp (eV): -12.29848 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.71986 1126.71986 1126.71986 Ewald -5133.65628 -8213.74965 -7139.29482 0.00000 -0.00013 377.58475 Hartree 6063.84671 3986.01762 4417.76252 -0.00000 -0.00001 262.59537 E(xc) -2508.40007 -2513.19716 -2509.49876 0.00003 0.00000 1.11220 Local -9182.44534 -4247.64935 -5535.31645 0.00027 0.00003 -622.81246 n-local -683.55161 -692.98509 -683.29358 0.00270 -0.00306 -2.32284 augment 156.67016 170.65836 155.63031 -0.00041 -0.00001 -0.43227 Kinetic 10174.69117 10398.95729 10180.70799 0.06542 -0.00085 -16.12056 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.00639 -15.01214 -13.66626 0.00000 -0.00000 0.43355 ------------------------------------------------------------------------------------- Total -0.13179 -0.24027 -0.24919 0.00000 0.00000 0.03774 in kB -0.13778 -0.25119 -0.26052 0.00000 0.00000 0.03946 external pressure = -0.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.53 direct lattice vectors reciprocal lattice vectors 19.912709014 0.000000000 -0.214001090 0.050271189 -0.062220429 0.004838994 9.956354507 8.035945896 -0.107000545 0.000000000 0.124440858 0.000000000 -0.922841905 0.000000000 9.587190290 0.001122132 0.000000000 0.104413861 length of vectors 19.913858911 12.795189355 9.631503249 0.080137320 0.124440858 0.104419890 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 -.854E-06 0.542E+02 0.126E+03 -.103E-04 -.546E+02 0.458E+00 0.000E+00 0.390E+00 -.389E-03 0.266E-07 -.135E-03 0.126E+03 0.854E-06 -.542E+02 -.126E+03 0.103E-04 0.546E+02 -.458E+00 0.000E+00 -.390E+00 0.389E-03 -.266E-07 0.135E-03 -.140E+03 -.168E-05 0.595E+02 0.139E+03 0.195E-04 -.598E+02 0.610E+00 0.000E+00 0.289E+00 0.110E-02 -.328E-07 -.524E-03 0.140E+03 0.168E-05 -.595E+02 -.139E+03 -.195E-04 0.598E+02 -.610E+00 0.000E+00 -.289E+00 -.110E-02 0.328E-07 0.524E-03 -.357E+02 -.745E+02 -.639E+02 0.351E+02 0.740E+02 0.645E+02 0.540E+00 0.542E+00 -.406E+00 0.264E-03 0.356E-03 0.404E-03 0.357E+02 -.745E+02 0.639E+02 -.351E+02 0.740E+02 -.645E+02 -.540E+00 0.542E+00 0.406E+00 -.264E-03 0.355E-03 -.404E-03 0.357E+02 0.745E+02 0.639E+02 -.351E+02 -.740E+02 -.645E+02 -.540E+00 -.542E+00 0.406E+00 -.264E-03 -.356E-03 -.404E-03 -.357E+02 0.745E+02 -.639E+02 0.351E+02 -.740E+02 0.645E+02 0.540E+00 -.542E+00 -.406E+00 0.264E-03 -.355E-03 0.404E-03 -.788E-12 -.126E-13 -.220E-11 -.228E-12 0.690E-12 0.868E-12 -.840E-25 0.000E+00 0.000E+00 0.752E-12 -.290E-12 0.384E-12 0.623E-14 0.769E-13 0.393E-13 0.213E-13 0.882E-13 0.126E-13 -.145E-25 0.000E+00 -.258E-25 0.300E-12 -.107E-11 0.141E-12 -.419E-13 0.807E-14 -.205E-13 0.215E-11 0.268E-11 0.536E-12 0.775E-25 0.000E+00 0.000E+00 -.237E-11 -.539E-12 0.150E-11 0.101E-11 0.313E-11 0.228E-11 -.399E-11 -.462E-11 0.169E-11 0.258E-25 0.000E+00 0.000E+00 -.439E-12 0.619E-12 0.181E-12 -.111E+01 0.736E+00 0.181E+01 0.111E+01 -.570E+00 -.216E+01 0.241E-02 -.147E+00 0.341E+00 0.524E-03 -.968E-04 0.326E-03 0.111E+01 0.736E+00 -.181E+01 -.111E+01 -.570E+00 0.216E+01 -.241E-02 -.147E+00 -.341E+00 -.524E-03 -.968E-04 -.326E-03 0.111E+01 -.736E+00 -.181E+01 -.111E+01 0.570E+00 0.216E+01 -.241E-02 0.147E+00 -.341E+00 -.524E-03 0.968E-04 -.326E-03 -.111E+01 -.736E+00 0.181E+01 0.111E+01 0.570E+00 -.216E+01 0.241E-02 0.147E+00 0.341E+00 0.524E-03 0.968E-04 0.326E-03 -.545E+02 0.485E+01 -.587E+01 0.536E+02 -.680E+01 0.643E+01 0.915E+00 0.195E+01 -.578E+00 -.193E-02 -.708E-03 -.259E-02 0.545E+02 0.485E+01 0.587E+01 -.536E+02 -.680E+01 -.643E+01 -.915E+00 0.195E+01 0.578E+00 0.193E-02 -.708E-03 0.259E-02 0.545E+02 -.485E+01 0.587E+01 -.536E+02 0.680E+01 -.643E+01 -.915E+00 -.195E+01 0.578E+00 0.193E-02 0.708E-03 0.259E-02 -.545E+02 -.485E+01 -.587E+01 0.536E+02 0.680E+01 0.643E+01 0.915E+00 -.195E+01 -.578E+00 -.193E-02 0.708E-03 -.259E-02 0.519E+02 -.411E+01 0.125E+02 -.545E+02 0.559E+01 -.124E+02 0.250E+01 -.146E+01 -.102E+00 -.264E-03 0.145E-02 -.294E-02 -.519E+02 -.411E+01 -.125E+02 0.545E+02 0.559E+01 0.124E+02 -.250E+01 -.146E+01 0.102E+00 0.264E-03 0.145E-02 0.294E-02 -.519E+02 0.411E+01 -.125E+02 0.545E+02 -.559E+01 0.124E+02 -.250E+01 0.146E+01 0.102E+00 0.264E-03 -.145E-02 0.294E-02 0.519E+02 0.411E+01 0.125E+02 -.545E+02 -.559E+01 -.124E+02 0.250E+01 0.146E+01 -.102E+00 -.264E-03 -.145E-02 -.294E-02 0.130E+02 -.186E-07 -.558E+02 -.134E+02 0.104E-04 0.561E+02 0.383E+00 -.271E-19 -.245E+00 -.980E-03 -.307E-07 0.188E-02 -.130E+02 0.186E-07 0.558E+02 0.134E+02 -.104E-04 -.561E+02 -.383E+00 0.271E-19 0.245E+00 0.980E-03 0.307E-07 -.188E-02 0.364E+02 0.257E-06 0.759E+02 -.370E+02 0.783E-05 -.763E+02 0.619E+00 0.542E-19 0.436E+00 -.164E-02 -.281E-07 0.540E-03 -.364E+02 -.257E-06 -.759E+02 0.370E+02 -.783E-05 0.763E+02 -.619E+00 -.542E-19 -.436E+00 0.164E-02 0.281E-07 -.540E-03 0.210E+02 -.819E+02 0.314E+02 -.212E+02 0.821E+02 -.319E+02 0.226E+00 -.169E+00 0.385E+00 -.117E-02 0.853E-03 -.906E-03 -.210E+02 -.819E+02 -.314E+02 0.212E+02 0.821E+02 0.319E+02 -.226E+00 -.169E+00 -.385E+00 0.117E-02 0.853E-03 0.906E-03 -.210E+02 0.819E+02 -.314E+02 0.212E+02 -.821E+02 0.319E+02 -.226E+00 0.169E+00 -.385E+00 0.117E-02 -.853E-03 0.906E-03 0.210E+02 0.819E+02 0.314E+02 -.212E+02 -.821E+02 -.319E+02 0.226E+00 0.169E+00 0.385E+00 -.117E-02 -.853E-03 -.906E-03 0.243E+02 -.228E+03 0.100E+03 -.343E+02 0.263E+03 -.120E+03 0.101E+02 -.353E+02 0.202E+02 -.463E-03 0.533E-03 0.711E-03 -.243E+02 -.228E+03 -.100E+03 0.343E+02 0.263E+03 0.120E+03 -.101E+02 -.353E+02 -.202E+02 0.463E-03 0.533E-03 -.711E-03 -.243E+02 0.228E+03 -.100E+03 0.343E+02 -.263E+03 0.120E+03 -.101E+02 0.353E+02 -.202E+02 0.463E-03 -.533E-03 -.711E-03 0.243E+02 0.228E+03 0.100E+03 -.343E+02 -.263E+03 -.120E+03 0.101E+02 0.353E+02 0.202E+02 -.463E-03 -.533E-03 0.711E-03 0.103E+02 0.236E+03 0.113E+03 -.192E+02 -.272E+03 -.135E+03 0.888E+01 0.359E+02 0.222E+02 -.336E-03 -.121E-02 0.388E-03 -.103E+02 0.236E+03 -.113E+03 0.192E+02 -.272E+03 0.135E+03 -.888E+01 0.359E+02 -.222E+02 0.336E-03 -.121E-02 -.388E-03 -.103E+02 -.236E+03 -.113E+03 0.192E+02 0.272E+03 0.135E+03 -.888E+01 -.359E+02 -.222E+02 0.336E-03 0.121E-02 -.388E-03 0.103E+02 -.236E+03 0.113E+03 -.192E+02 0.272E+03 -.135E+03 0.888E+01 -.359E+02 0.222E+02 -.336E-03 0.121E-02 0.388E-03 0.349E+02 0.142E+02 -.235E+03 -.490E+02 -.161E+02 0.276E+03 0.142E+02 0.190E+01 -.411E+02 0.315E-03 -.761E-03 -.277E-02 -.349E+02 0.142E+02 0.235E+03 0.490E+02 -.161E+02 -.276E+03 -.142E+02 0.190E+01 0.411E+02 -.315E-03 -.761E-03 0.277E-02 -.349E+02 -.142E+02 0.235E+03 0.490E+02 0.161E+02 -.276E+03 -.142E+02 -.190E+01 0.411E+02 -.315E-03 0.761E-03 0.277E-02 0.349E+02 -.142E+02 -.235E+03 -.490E+02 0.161E+02 0.276E+03 0.142E+02 -.190E+01 -.411E+02 0.315E-03 0.761E-03 -.277E-02 -.126E+02 -.204E+03 0.987E+02 0.423E+01 0.238E+03 -.115E+03 0.839E+01 -.340E+02 0.163E+02 -.729E-03 -.157E-03 0.408E-03 0.126E+02 -.204E+03 -.987E+02 -.423E+01 0.238E+03 0.115E+03 -.839E+01 -.340E+02 -.163E+02 0.729E-03 -.157E-03 -.408E-03 0.126E+02 0.204E+03 -.987E+02 -.423E+01 -.238E+03 0.115E+03 -.839E+01 0.340E+02 -.163E+02 0.729E-03 0.157E-03 -.408E-03 -.126E+02 0.204E+03 0.987E+02 0.423E+01 -.238E+03 -.115E+03 0.839E+01 0.340E+02 0.163E+02 -.729E-03 0.157E-03 0.408E-03 0.742E+01 0.196E+03 0.103E+03 -.178E+02 -.228E+03 -.119E+03 0.105E+02 0.323E+02 0.162E+02 0.126E-03 0.142E-02 0.428E-03 -.742E+01 0.196E+03 -.103E+03 0.178E+02 -.228E+03 0.119E+03 -.105E+02 0.323E+02 -.162E+02 -.126E-03 0.142E-02 -.428E-03 -.742E+01 -.196E+03 -.103E+03 0.178E+02 0.228E+03 0.119E+03 -.105E+02 -.323E+02 -.162E+02 -.126E-03 -.142E-02 -.428E-03 0.742E+01 -.196E+03 0.103E+03 -.178E+02 0.228E+03 -.119E+03 0.105E+02 -.323E+02 0.162E+02 0.126E-03 -.142E-02 0.428E-03 0.253E+02 -.126E+02 -.224E+03 -.378E+02 0.142E+02 0.263E+03 0.125E+02 -.164E+01 -.387E+02 0.381E-03 0.315E-03 0.840E-03 -.253E+02 -.126E+02 0.224E+03 0.378E+02 0.142E+02 -.263E+03 -.125E+02 -.164E+01 0.387E+02 -.381E-03 0.315E-03 -.840E-03 -.253E+02 0.126E+02 0.224E+03 0.378E+02 -.142E+02 -.263E+03 -.125E+02 0.164E+01 0.387E+02 -.381E-03 -.315E-03 -.840E-03 0.253E+02 0.126E+02 -.224E+03 -.378E+02 -.142E+02 0.263E+03 0.125E+02 0.164E+01 -.387E+02 0.381E-03 -.315E-03 0.840E-03 -.247E+03 -.463E+02 -.123E+02 0.288E+03 0.526E+02 0.161E+02 -.404E+02 -.629E+01 -.383E+01 -.179E-02 -.551E-03 0.542E-03 0.247E+03 -.463E+02 0.123E+02 -.288E+03 0.526E+02 -.161E+02 0.404E+02 -.629E+01 0.383E+01 0.179E-02 -.551E-03 -.542E-03 0.247E+03 0.463E+02 0.123E+02 -.288E+03 -.526E+02 -.161E+02 0.404E+02 0.629E+01 0.383E+01 0.179E-02 0.551E-03 -.542E-03 -.247E+03 0.463E+02 -.123E+02 0.288E+03 -.526E+02 0.161E+02 -.404E+02 0.629E+01 -.383E+01 -.179E-02 0.551E-03 0.542E-03 -.279E+03 0.167E+02 -.235E+01 0.326E+03 -.183E+02 0.339E+01 -.469E+02 0.158E+01 -.107E+01 0.453E-04 0.305E-03 0.871E-03 0.279E+03 0.167E+02 0.235E+01 -.326E+03 -.183E+02 -.339E+01 0.469E+02 0.158E+01 0.107E+01 -.454E-04 0.305E-03 -.871E-03 0.279E+03 -.167E+02 0.235E+01 -.326E+03 0.183E+02 -.339E+01 0.469E+02 -.158E+01 0.107E+01 -.453E-04 -.305E-03 -.871E-03 -.279E+03 -.167E+02 -.235E+01 0.326E+03 0.183E+02 0.339E+01 -.469E+02 -.158E+01 -.107E+01 0.454E-04 -.305E-03 0.871E-03 -.126E+02 0.268E-05 -.123E+03 -.133E+01 0.206E-05 0.909E+02 0.139E+02 0.000E+00 0.325E+02 0.834E-03 0.876E-07 0.168E-02 0.126E+02 -.268E-05 0.123E+03 0.133E+01 -.206E-05 -.909E+02 -.139E+02 0.000E+00 -.325E+02 -.834E-03 -.876E-07 -.168E-02 0.511E+00 0.324E-05 -.110E+03 -.471E+01 -.400E-06 0.776E+02 0.419E+01 0.000E+00 0.329E+02 -.515E-03 0.345E-08 -.455E-03 -.511E+00 -.324E-05 0.110E+03 0.471E+01 0.400E-06 -.776E+02 -.419E+01 0.000E+00 -.329E+02 0.515E-03 -.346E-08 0.455E-03 0.271E+02 0.529E+02 -.645E+00 -.320E+02 -.210E+02 -.975E+01 0.484E+01 -.319E+02 0.104E+02 -.765E-03 -.106E-03 -.444E-03 -.271E+02 0.529E+02 0.645E+00 0.320E+02 -.210E+02 0.975E+01 -.484E+01 -.319E+02 -.104E+02 0.765E-03 -.106E-03 0.444E-03 -.271E+02 -.529E+02 0.645E+00 0.320E+02 0.210E+02 0.975E+01 -.484E+01 0.319E+02 -.104E+02 0.765E-03 0.106E-03 0.444E-03 0.271E+02 -.529E+02 -.645E+00 -.320E+02 0.210E+02 -.975E+01 0.484E+01 0.319E+02 0.104E+02 -.765E-03 0.106E-03 -.444E-03 0.189E+02 -.106E+03 0.157E+03 -.535E+02 0.993E+02 -.176E+03 0.346E+02 0.686E+01 0.189E+02 0.298E-03 -.159E-03 0.129E-03 -.189E+02 -.106E+03 -.157E+03 0.535E+02 0.993E+02 0.176E+03 -.346E+02 0.686E+01 -.189E+02 -.298E-03 -.159E-03 -.129E-03 -.189E+02 0.106E+03 -.157E+03 0.535E+02 -.993E+02 0.176E+03 -.346E+02 -.686E+01 -.189E+02 -.298E-03 0.159E-03 -.129E-03 0.189E+02 0.106E+03 0.157E+03 -.535E+02 -.993E+02 -.176E+03 0.346E+02 -.686E+01 0.189E+02 0.298E-03 0.159E-03 0.129E-03 0.233E+02 0.105E+03 0.117E+03 -.605E+02 -.929E+02 -.120E+03 0.372E+02 -.117E+02 0.291E+01 -.134E-02 -.724E-03 -.215E-02 -.233E+02 0.105E+03 -.117E+03 0.605E+02 -.929E+02 0.120E+03 -.372E+02 -.117E+02 -.291E+01 0.134E-02 -.724E-03 0.215E-02 -.233E+02 -.105E+03 -.117E+03 0.605E+02 0.929E+02 0.120E+03 -.372E+02 0.117E+02 -.291E+01 0.134E-02 0.724E-03 0.215E-02 0.233E+02 -.105E+03 0.117E+03 -.605E+02 0.929E+02 -.120E+03 0.372E+02 0.117E+02 0.291E+01 -.134E-02 0.724E-03 -.215E-02 -.163E+02 0.356E+02 -.285E+02 0.378E+02 -.136E+02 0.415E+02 -.215E+02 -.220E+02 -.130E+02 -.907E-03 0.351E-05 -.170E-03 0.163E+02 0.356E+02 0.285E+02 -.378E+02 -.136E+02 -.415E+02 0.215E+02 -.220E+02 0.130E+02 0.907E-03 0.352E-05 0.170E-03 0.163E+02 -.356E+02 0.285E+02 -.378E+02 0.136E+02 -.415E+02 0.215E+02 0.220E+02 0.130E+02 0.907E-03 -.351E-05 0.170E-03 -.163E+02 -.356E+02 -.285E+02 0.378E+02 0.136E+02 0.415E+02 -.215E+02 0.220E+02 -.130E+02 -.907E-03 -.352E-05 -.170E-03 0.331E+02 -.406E-05 -.526E+02 -.615E+02 -.127E-05 0.296E+02 0.284E+02 0.136E-19 0.230E+02 -.407E-03 0.550E-08 0.734E-03 -.331E+02 0.406E-05 0.526E+02 0.615E+02 0.127E-05 -.296E+02 -.284E+02 -.136E-19 -.230E+02 0.407E-03 -.551E-08 -.734E-03 -.736E+02 0.205E-05 -.375E+02 0.815E+02 0.397E-07 0.391E+02 -.789E+01 0.424E-21 -.147E+01 0.164E-04 -.128E-07 0.250E-03 0.736E+02 -.205E-05 0.375E+02 -.815E+02 -.397E-07 -.391E+02 0.789E+01 -.424E-21 0.147E+01 -.164E-04 0.128E-07 -.250E-03 0.314E+02 -.150E-06 -.942E+02 -.354E+02 0.457E-06 0.102E+03 0.405E+01 0.000E+00 -.746E+01 0.175E-03 -.231E-08 0.194E-03 -.314E+02 0.150E-06 0.942E+02 0.354E+02 -.457E-06 -.102E+03 -.405E+01 0.000E+00 0.746E+01 -.175E-03 0.231E-08 -.194E-03 -.532E+02 -.146E-06 -.392E+02 0.600E+02 0.365E-07 0.420E+02 -.677E+01 0.000E+00 -.280E+01 -.152E-03 0.149E-08 0.191E-05 0.532E+02 0.146E-06 0.392E+02 -.600E+02 -.365E-07 -.420E+02 0.677E+01 0.000E+00 0.280E+01 0.152E-03 -.150E-08 -.191E-05 0.482E+02 -.508E-08 -.900E+02 -.534E+02 0.150E-06 0.967E+02 0.519E+01 0.000E+00 -.666E+01 -.276E-04 0.201E-08 -.805E-04 -.482E+02 0.508E-08 0.900E+02 0.534E+02 -.150E-06 -.967E+02 -.519E+01 0.000E+00 0.666E+01 0.276E-04 -.201E-08 0.805E-04 -.360E+02 0.271E+02 -.493E+02 0.404E+02 -.290E+02 0.545E+02 -.440E+01 0.190E+01 -.522E+01 0.411E-04 -.251E-04 0.164E-04 0.360E+02 0.271E+02 0.493E+02 -.404E+02 -.290E+02 -.545E+02 0.440E+01 0.190E+01 0.522E+01 -.411E-04 -.251E-04 -.164E-04 0.360E+02 -.271E+02 0.493E+02 -.404E+02 0.290E+02 -.545E+02 0.440E+01 -.190E+01 0.522E+01 -.411E-04 0.251E-04 -.164E-04 -.360E+02 -.271E+02 -.493E+02 0.404E+02 0.290E+02 0.545E+02 -.440E+01 -.190E+01 -.522E+01 0.411E-04 0.251E-04 0.164E-04 0.417E+02 0.656E+02 0.189E+02 -.460E+02 -.717E+02 -.207E+02 0.419E+01 0.615E+01 0.180E+01 -.245E-03 -.924E-04 -.192E-03 -.417E+02 0.656E+02 -.189E+02 0.460E+02 -.717E+02 0.207E+02 -.419E+01 0.615E+01 -.180E+01 0.245E-03 -.924E-04 0.192E-03 -.417E+02 -.656E+02 -.189E+02 0.460E+02 0.717E+02 0.207E+02 -.419E+01 -.615E+01 -.180E+01 0.245E-03 0.924E-04 0.192E-03 0.417E+02 -.656E+02 0.189E+02 -.460E+02 0.717E+02 -.207E+02 0.419E+01 -.615E+01 0.180E+01 -.245E-03 0.924E-04 -.192E-03 -.629E+02 -.189E+02 0.459E+02 0.700E+02 0.187E+02 -.494E+02 -.699E+01 0.279E+00 0.347E+01 -.841E-04 -.322E-04 0.889E-04 0.629E+02 -.189E+02 -.459E+02 -.700E+02 0.187E+02 0.494E+02 0.699E+01 0.279E+00 -.347E+01 0.841E-04 -.322E-04 -.889E-04 0.629E+02 0.189E+02 -.459E+02 -.700E+02 -.187E+02 0.494E+02 0.699E+01 -.279E+00 -.347E+01 0.841E-04 0.322E-04 -.889E-04 -.629E+02 0.189E+02 0.459E+02 0.700E+02 -.187E+02 -.494E+02 -.699E+01 -.279E+00 0.347E+01 -.841E-04 0.322E-04 0.889E-04 -.176E+02 -.454E+02 -.243E+02 0.188E+02 0.490E+02 0.312E+02 -.114E+01 -.354E+01 -.693E+01 0.487E-04 -.762E-04 0.269E-04 0.176E+02 -.454E+02 0.243E+02 -.188E+02 0.490E+02 -.312E+02 0.114E+01 -.354E+01 0.693E+01 -.487E-04 -.762E-04 -.269E-04 0.176E+02 0.454E+02 0.243E+02 -.188E+02 -.490E+02 -.312E+02 0.114E+01 0.354E+01 0.693E+01 -.487E-04 0.762E-04 -.269E-04 -.176E+02 0.454E+02 -.243E+02 0.188E+02 -.490E+02 0.312E+02 -.114E+01 0.354E+01 -.693E+01 0.487E-04 0.762E-04 0.269E-04 -.524E+02 0.259E+02 0.660E+02 0.580E+02 -.262E+02 -.723E+02 -.557E+01 0.225E+00 0.629E+01 -.131E-03 -.137E-03 -.198E-03 0.524E+02 0.259E+02 -.660E+02 -.580E+02 -.262E+02 0.723E+02 0.557E+01 0.225E+00 -.629E+01 0.131E-03 -.137E-03 0.198E-03 0.524E+02 -.259E+02 -.660E+02 -.580E+02 0.262E+02 0.723E+02 0.557E+01 -.225E+00 -.629E+01 0.131E-03 0.137E-03 0.198E-03 -.524E+02 -.259E+02 0.660E+02 0.580E+02 0.262E+02 -.723E+02 -.557E+01 -.225E+00 0.629E+01 -.131E-03 0.137E-03 -.198E-03 -.323E+02 0.504E+02 -.233E+02 0.352E+02 -.544E+02 0.296E+02 -.284E+01 0.403E+01 -.629E+01 -.166E-03 -.401E-04 -.370E-03 0.323E+02 0.504E+02 0.233E+02 -.352E+02 -.544E+02 -.296E+02 0.284E+01 0.403E+01 0.629E+01 0.166E-03 -.402E-04 0.370E-03 0.323E+02 -.504E+02 0.233E+02 -.352E+02 0.544E+02 -.296E+02 0.284E+01 -.403E+01 0.629E+01 0.166E-03 0.401E-04 0.370E-03 -.323E+02 -.504E+02 -.233E+02 0.352E+02 0.544E+02 0.296E+02 -.284E+01 -.403E+01 -.629E+01 -.166E-03 0.402E-04 -.370E-03 -.263E+01 0.802E+02 -.291E+01 0.335E+01 -.879E+02 0.230E+01 -.740E+00 0.767E+01 0.599E+00 -.171E-03 0.963E-04 0.193E-04 0.263E+01 0.802E+02 0.291E+01 -.335E+01 -.879E+02 -.230E+01 0.740E+00 0.767E+01 -.599E+00 0.171E-03 0.963E-04 -.193E-04 0.263E+01 -.802E+02 0.291E+01 -.335E+01 0.879E+02 -.230E+01 0.740E+00 -.767E+01 -.599E+00 0.171E-03 -.963E-04 -.193E-04 -.263E+01 -.802E+02 -.291E+01 0.335E+01 0.879E+02 0.230E+01 -.740E+00 -.767E+01 0.599E+00 -.171E-03 -.963E-04 0.193E-04 0.466E+02 -.102E+02 0.215E+02 -.534E+02 0.120E+02 -.254E+02 0.675E+01 -.178E+01 0.383E+01 -.194E-03 -.404E-04 -.469E-05 -.466E+02 -.102E+02 -.215E+02 0.534E+02 0.120E+02 0.254E+02 -.675E+01 -.178E+01 -.383E+01 0.194E-03 -.404E-04 0.469E-05 -.466E+02 0.102E+02 -.215E+02 0.534E+02 -.120E+02 0.254E+02 -.675E+01 0.178E+01 -.383E+01 0.194E-03 0.404E-04 0.469E-05 0.466E+02 0.102E+02 0.215E+02 -.534E+02 -.120E+02 -.254E+02 0.675E+01 0.178E+01 0.383E+01 -.194E-03 0.404E-04 -.469E-05 -.597E+02 -.777E-06 0.158E+02 0.668E+02 -.130E-05 -.183E+02 -.710E+01 0.000E+00 0.247E+01 -.125E-03 0.675E-08 0.113E-03 0.597E+02 0.777E-06 -.158E+02 -.668E+02 0.130E-05 0.183E+02 0.710E+01 0.000E+00 -.247E+01 0.125E-03 -.675E-08 -.113E-03 0.132E+02 0.777E-07 -.804E+02 -.136E+02 -.120E-06 0.886E+02 0.410E+00 0.424E-21 -.816E+01 -.795E-04 0.388E-08 0.129E-03 -.132E+02 -.777E-07 0.804E+02 0.136E+02 0.120E-06 -.886E+02 -.410E+00 -.424E-21 0.816E+01 0.795E-04 -.388E-08 -.129E-03 ----------------------------------------------------------------------------------------------- -.645E-10 0.174E-09 -.244E-09 0.426E-12 -.529E-12 0.242E-12 -.409E-13 0.977E-14 0.533E-14 0.852E-11 -.191E-10 0.160E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43560 -0.00000 3.86865 0.007631 0.000000 -0.001805 5.55426 -0.00000 5.50454 -0.007631 0.000000 0.001805 2.94255 -0.00000 8.91279 -0.002658 0.000000 0.002399 16.04732 -0.00000 0.46040 0.002658 0.000000 -0.002399 23.02323 4.93971 7.81080 0.002728 0.000803 -0.003528 15.87935 4.93971 1.34839 -0.002728 0.000803 0.003528 5.92300 3.09623 1.45539 -0.002728 -0.000803 0.003528 13.06687 3.09623 7.91780 0.002728 -0.000803 -0.003528 9.49493 -0.00000 4.68659 0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51676 4.01797 4.74009 0.000000 0.000000 -0.000000 14.47311 4.01797 4.63309 0.000000 0.000000 -0.000000 19.71728 4.02017 2.14895 0.003317 -0.004521 -0.012088 19.18530 4.02017 7.01023 -0.003317 -0.004521 0.012088 9.22895 4.01578 7.11723 -0.003317 0.004521 0.012088 9.76092 4.01578 2.25595 0.003317 0.004521 -0.012088 21.34626 5.28123 4.72911 -0.012235 -0.009413 -0.002425 17.55631 5.28123 4.43008 0.012235 -0.009413 0.002425 7.59996 2.75472 4.53708 0.012235 0.009413 0.002425 11.38991 2.75472 4.83611 -0.012235 0.009413 -0.002425 17.05794 2.75510 9.27634 0.012284 0.015710 -0.017458 21.84463 2.75510 -0.11715 -0.012284 0.015710 0.017458 11.88828 5.28085 -0.01015 -0.012284 -0.015710 0.017458 7.10159 5.28085 9.38334 0.012284 -0.015710 -0.017458 3.89819 -0.00000 2.57896 0.000226 0.000000 -0.001988 15.09168 -0.00000 6.79423 -0.000226 0.000000 0.001988 2.27578 -0.00000 5.82867 0.001430 0.000000 0.000608 16.71409 -0.00000 3.54452 -0.001430 0.000000 -0.000608 23.43546 6.24453 1.02133 0.000026 0.000635 -0.010321 15.46712 6.24453 8.13786 -0.000026 0.000635 0.010321 5.51076 1.79142 8.24486 -0.000026 -0.000635 0.010321 13.47911 1.79142 1.12833 0.000026 -0.000635 -0.010321 20.45646 3.86600 8.59811 0.002749 -0.006597 -0.003200 18.44611 3.86600 0.56108 -0.002749 -0.006597 0.003200 8.48976 4.16995 0.66808 -0.002749 0.006597 0.003200 10.50011 4.16995 8.70511 0.002749 0.006597 -0.003200 20.93415 4.17319 3.83787 0.008197 0.014607 0.010376 17.96842 4.17319 5.32132 -0.008197 0.014607 -0.010376 8.01207 3.86275 5.42832 -0.008197 -0.014607 -0.010376 10.97780 3.86275 3.94487 0.008197 -0.014607 0.010376 20.76808 5.09564 6.07510 0.014370 0.004759 -0.012290 18.13450 5.09564 3.08409 -0.014370 0.004759 0.012290 8.17815 2.94031 3.19109 -0.014370 -0.004759 0.012290 10.81172 2.94031 6.18210 0.014370 -0.004759 -0.012290 20.90204 6.59608 4.14224 0.004177 -0.008073 0.001835 18.00053 6.59608 5.01695 -0.004177 -0.008073 -0.001835 8.04418 1.43987 5.12395 -0.004177 0.008073 -0.001835 10.94569 1.43987 4.24924 0.004177 0.008073 0.001835 20.40573 1.45355 8.89714 0.004771 -0.009013 0.003510 18.49685 1.45355 0.26205 -0.004771 -0.009013 -0.003510 8.54049 6.58240 0.36905 -0.004771 0.009013 -0.003510 10.44937 6.58240 9.00414 0.004771 0.009013 0.003510 21.30823 2.95777 1.26156 0.012920 -0.000714 -0.016992 17.59435 2.95777 7.89763 -0.012920 -0.000714 0.016992 7.63799 5.07818 8.00463 -0.012920 0.000714 0.016992 11.35188 5.07818 1.36856 0.012920 0.000714 -0.016992 22.83391 5.35004 4.82798 -0.018468 -0.001676 0.004798 16.06866 5.35004 4.33121 0.018468 -0.001676 -0.004798 6.11231 2.68591 4.43821 0.018468 0.001676 -0.004798 12.87756 2.68591 4.93498 -0.018468 0.001676 0.004798 3.40256 2.70148 0.11634 -0.012527 -0.001704 0.000222 15.58731 2.70148 9.25685 0.012527 -0.001704 -0.000222 25.54366 5.33447 9.14985 0.012527 0.001704 -0.000222 13.35892 5.33447 0.00934 -0.012527 0.001704 0.000222 0.72190 -0.00000 1.94469 0.019016 0.000000 -0.001831 18.26797 -0.00000 7.42850 -0.019016 0.000000 0.001831 10.01957 -0.00000 6.65119 -0.002969 0.000000 -0.000405 8.97030 -0.00000 2.72200 0.002969 0.000000 0.000405 3.66697 2.74841 6.13841 -0.021783 0.024246 -0.030062 15.32289 2.74841 3.23478 0.021783 0.024246 0.030062 25.27925 5.28753 3.12778 0.021783 -0.024246 0.030062 13.62333 5.28753 6.03141 -0.021783 -0.024246 -0.030062 20.44377 5.84687 1.50044 -0.010376 -0.014468 -0.012388 18.45881 5.84687 7.65875 0.010376 -0.014468 0.012388 8.50246 2.18907 7.76575 0.010376 0.014468 0.012388 10.48741 2.18907 1.60744 -0.010376 0.014468 -0.012388 19.86365 2.20675 6.23388 -0.014202 0.022103 0.007702 19.03893 2.20675 2.92531 0.014202 0.022103 -0.007702 9.08257 5.82919 3.03231 0.014202 -0.022103 -0.007702 9.90730 5.82919 6.34088 -0.014202 -0.022103 0.007702 3.61073 2.99847 3.20596 -0.023772 -0.000336 -0.011905 15.37914 2.99847 6.16723 0.023772 -0.000336 0.011905 25.33549 5.03748 6.06023 0.023772 0.000336 0.011905 13.56708 5.03748 3.09895 -0.023772 0.000336 -0.011905 12.30276 -0.00000 7.91313 0.002231 0.000000 0.004857 6.68711 -0.00000 1.46006 -0.002231 0.000000 -0.004857 1.68542 -0.00000 2.14026 -0.003029 0.000000 -0.007349 17.30445 -0.00000 7.23293 0.003029 0.000000 0.007349 0.26995 -0.00000 2.80441 -0.008941 0.000000 0.010219 18.71992 -0.00000 6.56878 0.008941 0.000000 -0.010219 10.93760 -0.00000 7.04788 -0.005975 0.000000 -0.022878 8.05227 -0.00000 2.32531 0.005975 0.000000 0.022878 9.42630 -0.00000 7.42054 -0.004022 0.000000 0.001707 9.56356 -0.00000 1.95265 0.004022 0.000000 -0.001707 4.28641 2.45729 6.87419 0.018899 -0.019651 0.020226 14.70345 2.45729 2.49900 -0.018899 -0.019651 -0.020226 24.65981 5.57866 2.39200 -0.018899 0.019651 -0.020226 14.24277 5.57866 6.76719 0.018899 0.019651 0.020226 3.13725 1.94035 5.91434 -0.001769 -0.013545 0.002100 15.85262 1.94035 3.45885 0.001769 -0.013545 -0.002100 25.80897 6.09560 3.35185 0.001769 0.013545 -0.002100 13.09360 6.09560 5.80734 -0.001769 0.013545 0.002100 21.34077 5.81447 1.08353 -0.003256 0.002309 -0.000529 17.56180 5.81447 8.07566 0.003256 0.002309 0.000529 7.60545 2.22147 8.18266 0.003256 -0.002309 0.000529 11.38442 2.22147 1.19053 -0.003256 -0.002309 -0.000529 20.60905 6.28801 2.36902 0.008413 0.009072 0.002868 18.29353 6.28801 6.79017 -0.008413 0.009072 -0.002868 8.33717 1.74794 6.89717 -0.008413 -0.009072 -0.002868 10.65270 1.74794 2.47602 0.008413 -0.009072 0.002868 20.52706 2.17641 5.52079 0.006369 -0.000177 -0.015182 18.37552 2.17641 3.63840 -0.006369 -0.000177 0.015182 8.41917 5.85953 3.74540 -0.006369 0.000177 0.015182 10.57070 5.85953 5.62779 0.006369 0.000177 -0.015182 20.23726 1.70817 6.99855 0.002306 -0.001944 -0.012410 18.66531 1.70817 2.16064 -0.002306 -0.001944 0.012410 8.70896 6.32777 2.26764 -0.002306 0.001944 0.012410 10.28091 6.32777 7.10555 0.002306 0.001944 -0.012410 3.69680 2.01606 3.12327 0.002543 -0.000701 0.004572 15.29307 2.01606 6.24992 -0.002543 -0.000701 -0.004572 25.24942 6.01989 6.14292 -0.002543 0.000701 -0.004572 13.65316 6.01989 3.01627 0.002543 0.000701 0.004572 22.68403 3.20644 2.51497 0.018161 0.003684 0.009722 16.21854 3.20644 6.64422 -0.018161 0.003684 -0.009722 6.26219 4.82951 6.75122 -0.018161 -0.003684 -0.009722 12.72768 4.82951 2.62197 0.018161 -0.003684 0.009722 13.24898 -0.00000 7.61503 0.022167 0.000000 -0.027445 5.74089 -0.00000 1.75816 -0.022167 0.000000 0.027445 12.28105 -0.00000 8.89322 -0.011483 0.000000 0.025808 6.70881 -0.00000 0.47996 0.011483 0.000000 -0.025808 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8549441714 eV energy without entropy= -689.8549441714 energy(sigma->0) = -689.85494417 d Force = 0.3668817E-03[ 0.305E-03, 0.429E-03] d Energy = 0.3862383E-03-0.194E-04 d Force = 0.9476858E-01[ 0.941E-01, 0.955E-01] d Ewald = 0.8205997E-01 0.127E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000386 1 .order -0.000373 -0.000439 -0.000308 (g-gl).g = 0.277E-02 g.g = 0.353E-02 gl.gl = 0.147E-02 g(Force) = 0.348E-02 g(Stress)= 0.558E-04 ortho = 0.951E-04 gamma = 1.88800 trial = 0.11814 opt step = 0.39588 (harmonic = 0.39588) maximal distance =0.00434854 next E = -689.855293 (d E = -0.00074) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5890041E-03 (-0.4760665E-01) number of electron 560.0000000 magnetization augmentation part 35.0818717 magnetization free energy = -0.677555878923E+03 energy without entropy= -0.677555878923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.9597918E-03 (-0.1087222E-02) number of electron 560.0000000 magnetization augmentation part 35.0810386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9279 0.9279 free energy = -0.677556838715E+03 energy without entropy= -0.677556838715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6860194E-04 (-0.2085866E-04) number of electron 560.0000000 magnetization augmentation part 35.0813992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 1.0644 1.7627 free energy = -0.677556770113E+03 energy without entropy= -0.677556770113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2121172E-04 (-0.1585751E-04) number of electron 560.0000000 magnetization augmentation part 35.0816361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 2.0990 1.0093 1.0093 free energy = -0.677556748901E+03 energy without entropy= -0.677556748901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2100060E-06 (-0.2219860E-05) number of electron 560.0000000 magnetization augmentation part 35.0816361 magnetization free energy = -0.677556748691E+03 energy without entropy= -0.677556748691E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5373 2 -35.5373 3 -35.1547 4 -35.1547 5 -35.0891 6 -35.0891 7 -35.0891 8 -35.0891 9 -39.1796 10 -39.2098 11 -39.0905 12 -39.0906 13 -39.0822 14 -39.0822 15 -39.0822 16 -39.0822 17 -95.1659 18 -95.1659 19 -95.1659 20 -95.1659 21 -94.8703 22 -94.8703 23 -94.8703 24 -94.8703 25 -93.8933 26 -93.8933 27 -93.3501 28 -93.3501 29 -93.2627 30 -93.2627 31 -93.2627 32 -93.2627 33 -74.4326 34 -74.4326 35 -74.4326 36 -74.4326 37 -74.6645 38 -74.6645 39 -74.6645 40 -74.6645 41 -74.6476 42 -74.6476 43 -74.6476 44 -74.6476 45 -74.8454 46 -74.8454 47 -74.8454 48 -74.8454 49 -74.6032 50 -74.6032 51 -74.6032 52 -74.6032 53 -74.5316 54 -74.5316 55 -74.5316 56 -74.5316 57 -74.7353 58 -74.7353 59 -74.7353 60 -74.7353 61 -74.1988 62 -74.1988 63 -74.1988 64 -74.1988 65 -75.2498 66 -75.2498 67 -74.9226 68 -74.9226 69 -75.1335 70 -75.1335 71 -75.1335 72 -75.1335 73 -74.8734 74 -74.8734 75 -74.8734 76 -74.8734 77 -75.3739 78 -75.3739 79 -75.3739 80 -75.3739 81 -75.1613 82 -75.1613 83 -75.1613 84 -75.1613 85 -75.1221 86 -75.1221 87 -38.7739 88 -38.7739 89 -39.1568 90 -39.1568 91 -38.0644 92 -38.0644 93 -38.9987 94 -38.9987 95 -38.2802 96 -38.2802 97 -38.2802 98 -38.2802 99 -38.5990 100 -38.5990 101 -38.5990 102 -38.5990 103 -38.2586 104 -38.2586 105 -38.2586 106 -38.2586 107 -38.5184 108 -38.5184 109 -38.5184 110 -38.5184 111 -39.1322 112 -39.1322 113 -39.1322 114 -39.1322 115 -38.8305 116 -38.8305 117 -38.8305 118 -38.8305 119 -38.6422 120 -38.6422 121 -38.6422 122 -38.6422 123 -38.5061 124 -38.5061 125 -38.5061 126 -38.5061 127 -38.6246 128 -38.6246 129 -38.7963 130 -38.7963 E-fermi : -0.1686 XC(G=0): -8.5156 alpha+bet : -7.6874 Fermi energy: -0.1686099125 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2534 2.00000 2 -28.2534 2.00000 3 -27.8889 2.00000 4 -27.8888 2.00000 5 -27.8177 2.00000 6 -27.8177 2.00000 7 -27.8118 2.00000 8 -27.8117 2.00000 9 -23.5829 2.00000 10 -23.5744 2.00000 11 -23.5168 2.00000 12 -23.5139 2.00000 13 -23.2663 2.00000 14 -23.2608 2.00000 15 -23.2068 2.00000 16 -23.2024 2.00000 17 -20.1359 2.00000 18 -20.1103 2.00000 19 -20.0765 2.00000 20 -20.0517 2.00000 21 -19.9713 2.00000 22 -19.9523 2.00000 23 -19.9275 2.00000 24 -19.9233 2.00000 25 -19.8908 2.00000 26 -19.8706 2.00000 27 -19.8300 2.00000 28 -19.8281 2.00000 29 -19.7435 2.00000 30 -19.7400 2.00000 31 -19.7144 2.00000 32 -19.7015 2.00000 33 -19.6988 2.00000 34 -19.6875 2.00000 35 -19.6756 2.00000 36 -19.6606 2.00000 37 -19.4461 2.00000 38 -19.4145 2.00000 39 -19.4003 2.00000 40 -19.3932 2.00000 41 -19.3497 2.00000 42 -19.3484 2.00000 43 -19.3249 2.00000 44 -19.3205 2.00000 45 -19.3058 2.00000 46 -19.3017 2.00000 47 -19.2534 2.00000 48 -19.2423 2.00000 49 -19.2190 2.00000 50 -19.1797 2.00000 51 -19.1145 2.00000 52 -19.0957 2.00000 53 -19.0904 2.00000 54 -19.0776 2.00000 55 -19.0302 2.00000 56 -19.0279 2.00000 57 -19.0270 2.00000 58 -19.0105 2.00000 59 -18.9772 2.00000 60 -18.9562 2.00000 61 -18.9203 2.00000 62 -18.8960 2.00000 63 -13.5424 2.00000 64 -13.5411 2.00000 65 -13.0099 2.00000 66 -13.0050 2.00000 67 -12.9310 2.00000 68 -12.9289 2.00000 69 -12.8756 2.00000 70 -12.8728 2.00000 71 -11.7540 2.00000 72 -11.7523 2.00000 73 -11.7522 2.00000 74 -11.7522 2.00000 75 -11.7279 2.00000 76 -11.7277 2.00000 77 -11.4250 2.00000 78 -11.4188 2.00000 79 -11.4011 2.00000 80 -11.3964 2.00000 81 -11.3896 2.00000 82 -11.3895 2.00000 83 -11.3804 2.00000 84 -11.3763 2.00000 85 -11.3573 2.00000 86 -11.3564 2.00000 87 -11.3311 2.00000 88 -11.3267 2.00000 89 -11.3045 2.00000 90 -11.3017 2.00000 91 -11.3017 2.00000 92 -11.2991 2.00000 93 -11.2903 2.00000 94 -11.2876 2.00000 95 -9.6283 2.00000 96 -9.4601 2.00000 97 -9.4199 2.00000 98 -9.2566 2.00000 99 -9.2553 2.00000 100 -9.0228 2.00000 101 -9.0128 2.00000 102 -8.8641 2.00000 103 -8.1822 2.00000 104 -8.0520 2.00000 105 -7.9742 2.00000 106 -7.8995 2.00000 107 -7.8960 2.00000 108 -7.8652 2.00000 109 -7.8159 2.00000 110 -7.7902 2.00000 111 -7.7830 2.00000 112 -7.6922 2.00000 113 -7.6734 2.00000 114 -7.6499 2.00000 115 -7.6384 2.00000 116 -7.6204 2.00000 117 -7.5683 2.00000 118 -7.5373 2.00000 119 -7.4981 2.00000 120 -7.4904 2.00000 121 -7.4300 2.00000 122 -7.3466 2.00000 123 -7.3460 2.00000 124 -7.2388 2.00000 125 -7.1552 2.00000 126 -7.1549 2.00000 127 -7.1241 2.00000 128 -7.0391 2.00000 129 -6.9448 2.00000 130 -6.9003 2.00000 131 -6.8101 2.00000 132 -6.8040 2.00000 133 -6.7697 2.00000 134 -6.7464 2.00000 135 -6.7013 2.00000 136 -6.6684 2.00000 137 -6.5483 2.00000 138 -6.5420 2.00000 139 -6.5408 2.00000 140 -6.4201 2.00000 141 -6.3979 2.00000 142 -6.3917 2.00000 143 -6.2720 2.00000 144 -6.2646 2.00000 145 -6.1068 2.00000 146 -6.1029 2.00000 147 -5.9179 2.00000 148 -5.8782 2.00000 149 -5.5355 2.00000 150 -5.4999 2.00000 151 -5.3652 2.00000 152 -5.3467 2.00000 153 -5.1360 2.00000 154 -5.0767 2.00000 155 -5.0686 2.00000 156 -5.0159 2.00000 157 -5.0089 2.00000 158 -4.8484 2.00000 159 -4.7517 2.00000 160 -4.7352 2.00000 161 -4.7326 2.00000 162 -4.6278 2.00000 163 -4.6128 2.00000 164 -4.5745 2.00000 165 -4.5096 2.00000 166 -4.4833 2.00000 167 -4.3269 2.00000 168 -4.3112 2.00000 169 -3.9814 2.00000 170 -3.8876 2.00000 171 -3.8551 2.00000 172 -3.8239 2.00000 173 -3.7879 2.00000 174 -3.7622 2.00000 175 -3.6839 2.00000 176 -3.6576 2.00000 177 -3.6362 2.00000 178 -3.6034 2.00000 179 -3.5665 2.00000 180 -3.5174 2.00000 181 -3.4278 2.00000 182 -3.4129 2.00000 183 -3.4082 2.00000 184 -3.4031 2.00000 185 -3.3661 2.00000 186 -3.3454 2.00000 187 -3.3240 2.00000 188 -3.2909 2.00000 189 -3.2852 2.00000 190 -3.2609 2.00000 191 -3.2083 2.00000 192 -3.1602 2.00000 193 -3.1426 2.00000 194 -3.1226 2.00000 195 -3.0810 2.00000 196 -3.0113 2.00000 197 -2.9944 2.00000 198 -2.9904 2.00000 199 -2.9667 2.00000 200 -2.9143 2.00000 201 -2.8975 2.00000 202 -2.8310 2.00000 203 -2.7636 2.00000 204 -2.7573 2.00000 205 -2.7462 2.00000 206 -2.7096 2.00000 207 -2.6975 2.00000 208 -2.6845 2.00000 209 -2.5662 2.00000 210 -2.5509 2.00000 211 -2.4675 2.00000 212 -2.4411 2.00000 213 -2.4307 2.00000 214 -2.4238 2.00000 215 -2.3732 2.00000 216 -2.3572 2.00000 217 -2.3504 2.00000 218 -2.2850 2.00000 219 -2.2691 2.00000 220 -2.1980 2.00000 221 -2.1198 2.00000 222 -2.1028 2.00000 223 -2.1002 2.00000 224 -1.9717 2.00000 225 -1.9701 2.00000 226 -1.9555 2.00000 227 -1.9343 2.00000 228 -1.9269 2.00000 229 -1.7174 2.00000 230 -1.7113 2.00000 231 -1.7097 2.00000 232 -1.6875 2.00000 233 -1.6552 2.00000 234 -1.6507 2.00000 235 -1.6028 2.00000 236 -1.5616 2.00000 237 -1.4601 2.00000 238 -1.4593 2.00000 239 -1.4549 2.00000 240 -1.3834 2.00000 241 -1.3508 2.00000 242 -1.3426 2.00000 243 -1.3353 2.00000 244 -1.3318 2.00000 245 -1.2954 2.00000 246 -1.2518 2.00000 247 -1.2500 2.00000 248 -1.2289 2.00000 249 -1.2243 2.00000 250 -1.2060 2.00000 251 -1.1684 2.00000 252 -1.1380 2.00000 253 -1.1244 2.00000 254 -1.1104 2.00000 255 -1.1010 2.00000 256 -1.0897 2.00000 257 -1.0717 2.00000 258 -1.0617 2.00000 259 -1.0383 2.00000 260 -1.0340 2.00000 261 -1.0178 2.00000 262 -1.0139 2.00000 263 -1.0128 2.00000 264 -1.0058 2.00000 265 -0.9927 2.00000 266 -0.9775 2.00000 267 -0.9304 2.00000 268 -0.9233 2.00000 269 -0.8995 2.00000 270 -0.8745 2.00000 271 -0.8360 2.00000 272 -0.8356 2.00000 273 -0.8294 2.00000 274 -0.8007 2.00000 275 -0.7264 2.00000 276 -0.7220 2.00000 277 -0.7210 2.00000 278 -0.7192 2.00000 279 -0.5267 2.00000 280 -0.5160 2.00000 281 4.4167 0.00000 282 5.5500 0.00000 283 5.7268 0.00000 284 6.0300 0.00000 285 6.1476 0.00000 286 6.3129 0.00000 287 6.3766 0.00000 288 6.4417 0.00000 289 6.5854 0.00000 290 6.6733 0.00000 291 6.7940 0.00000 292 6.8748 0.00000 293 6.9481 0.00000 294 6.9664 0.00000 295 7.1085 0.00000 296 7.1394 0.00000 297 7.1601 0.00000 298 7.2098 0.00000 299 7.3700 0.00000 300 7.4353 0.00000 301 7.4441 0.00000 302 7.4535 0.00000 303 7.5325 0.00000 304 7.5354 0.00000 305 7.5538 0.00000 306 7.5896 0.00000 307 7.5915 0.00000 308 7.6828 0.00000 309 7.7275 0.00000 310 7.7453 0.00000 311 7.7852 0.00000 312 7.7883 0.00000 313 7.8042 0.00000 314 7.8935 0.00000 315 7.8990 0.00000 316 7.9001 0.00000 317 7.9542 0.00000 318 7.9594 0.00000 319 7.9899 0.00000 320 8.0218 0.00000 321 8.0340 0.00000 322 8.0770 0.00000 323 8.1069 0.00000 324 8.1788 0.00000 325 8.2179 0.00000 326 8.2201 0.00000 327 8.2280 0.00000 328 8.2451 0.00000 329 8.3257 0.00000 330 8.3605 0.00000 331 8.4077 0.00000 332 8.4506 0.00000 333 8.4568 0.00000 334 8.4701 0.00000 335 8.4865 0.00000 336 8.5399 0.00000 337 8.5548 0.00000 338 8.5681 0.00000 339 8.6650 0.00000 340 8.6894 0.00000 341 8.6909 0.00000 342 8.7190 0.00000 343 8.7302 0.00000 344 8.7508 0.00000 345 8.7788 0.00000 346 8.8164 0.00000 347 8.8551 0.00000 348 8.8956 0.00000 349 8.9115 0.00000 350 8.9941 0.00000 351 8.9953 0.00000 352 9.0038 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2534 2.00000 2 -28.2534 2.00000 3 -27.8889 2.00000 4 -27.8889 2.00000 5 -27.8177 2.00000 6 -27.8177 2.00000 7 -27.8117 2.00000 8 -27.8117 2.00000 9 -23.5822 2.00000 10 -23.5751 2.00000 11 -23.5175 2.00000 12 -23.5131 2.00000 13 -23.2667 2.00000 14 -23.2604 2.00000 15 -23.2064 2.00000 16 -23.2029 2.00000 17 -20.1358 2.00000 18 -20.1099 2.00000 19 -20.0767 2.00000 20 -20.0526 2.00000 21 -19.9699 2.00000 22 -19.9513 2.00000 23 -19.9266 2.00000 24 -19.9252 2.00000 25 -19.8913 2.00000 26 -19.8706 2.00000 27 -19.8298 2.00000 28 -19.8290 2.00000 29 -19.7419 2.00000 30 -19.7414 2.00000 31 -19.7177 2.00000 32 -19.7019 2.00000 33 -19.6946 2.00000 34 -19.6846 2.00000 35 -19.6798 2.00000 36 -19.6598 2.00000 37 -19.4441 2.00000 38 -19.4147 2.00000 39 -19.4023 2.00000 40 -19.3940 2.00000 41 -19.3539 2.00000 42 -19.3444 2.00000 43 -19.3235 2.00000 44 -19.3223 2.00000 45 -19.3055 2.00000 46 -19.2995 2.00000 47 -19.2601 2.00000 48 -19.2385 2.00000 49 -19.2123 2.00000 50 -19.1847 2.00000 51 -19.1137 2.00000 52 -19.0959 2.00000 53 -19.0902 2.00000 54 -19.0783 2.00000 55 -19.0300 2.00000 56 -19.0280 2.00000 57 -19.0275 2.00000 58 -19.0098 2.00000 59 -18.9771 2.00000 60 -18.9561 2.00000 61 -18.9203 2.00000 62 -18.8962 2.00000 63 -13.5417 2.00000 64 -13.5417 2.00000 65 -13.0078 2.00000 66 -13.0072 2.00000 67 -12.9302 2.00000 68 -12.9298 2.00000 69 -12.8742 2.00000 70 -12.8738 2.00000 71 -11.7534 2.00000 72 -11.7530 2.00000 73 -11.7523 2.00000 74 -11.7521 2.00000 75 -11.7278 2.00000 76 -11.7277 2.00000 77 -11.4226 2.00000 78 -11.4225 2.00000 79 -11.3993 2.00000 80 -11.3992 2.00000 81 -11.3871 2.00000 82 -11.3867 2.00000 83 -11.3809 2.00000 84 -11.3801 2.00000 85 -11.3565 2.00000 86 -11.3565 2.00000 87 -11.3287 2.00000 88 -11.3287 2.00000 89 -11.3032 2.00000 90 -11.3028 2.00000 91 -11.3010 2.00000 92 -11.3008 2.00000 93 -11.2887 2.00000 94 -11.2887 2.00000 95 -9.6176 2.00000 96 -9.4872 2.00000 97 -9.4065 2.00000 98 -9.2880 2.00000 99 -9.1977 2.00000 100 -9.0720 2.00000 101 -8.9845 2.00000 102 -8.8682 2.00000 103 -8.1735 2.00000 104 -8.0538 2.00000 105 -8.0039 2.00000 106 -7.8988 2.00000 107 -7.8766 2.00000 108 -7.8623 2.00000 109 -7.8100 2.00000 110 -7.8080 2.00000 111 -7.7410 2.00000 112 -7.7387 2.00000 113 -7.6559 2.00000 114 -7.6495 2.00000 115 -7.6185 2.00000 116 -7.6100 2.00000 117 -7.5666 2.00000 118 -7.5629 2.00000 119 -7.4962 2.00000 120 -7.4875 2.00000 121 -7.4197 2.00000 122 -7.3625 2.00000 123 -7.3109 2.00000 124 -7.2521 2.00000 125 -7.1719 2.00000 126 -7.1500 2.00000 127 -7.1286 2.00000 128 -7.1205 2.00000 129 -6.8906 2.00000 130 -6.8733 2.00000 131 -6.8326 2.00000 132 -6.8041 2.00000 133 -6.7629 2.00000 134 -6.7131 2.00000 135 -6.7013 2.00000 136 -6.6654 2.00000 137 -6.5909 2.00000 138 -6.5482 2.00000 139 -6.5255 2.00000 140 -6.4163 2.00000 141 -6.4058 2.00000 142 -6.3895 2.00000 143 -6.2683 2.00000 144 -6.2661 2.00000 145 -6.1133 2.00000 146 -6.0945 2.00000 147 -5.9102 2.00000 148 -5.8864 2.00000 149 -5.5243 2.00000 150 -5.5074 2.00000 151 -5.3848 2.00000 152 -5.3434 2.00000 153 -5.1115 2.00000 154 -5.0974 2.00000 155 -5.0690 2.00000 156 -5.0194 2.00000 157 -4.9381 2.00000 158 -4.9058 2.00000 159 -4.7566 2.00000 160 -4.7501 2.00000 161 -4.6688 2.00000 162 -4.6471 2.00000 163 -4.6062 2.00000 164 -4.5888 2.00000 165 -4.5101 2.00000 166 -4.5007 2.00000 167 -4.3344 2.00000 168 -4.3077 2.00000 169 -3.9914 2.00000 170 -3.9008 2.00000 171 -3.8355 2.00000 172 -3.8209 2.00000 173 -3.7841 2.00000 174 -3.7584 2.00000 175 -3.6997 2.00000 176 -3.6921 2.00000 177 -3.6025 2.00000 178 -3.5982 2.00000 179 -3.5729 2.00000 180 -3.5381 2.00000 181 -3.4192 2.00000 182 -3.4189 2.00000 183 -3.3955 2.00000 184 -3.3879 2.00000 185 -3.3474 2.00000 186 -3.3444 2.00000 187 -3.3241 2.00000 188 -3.3159 2.00000 189 -3.2757 2.00000 190 -3.2590 2.00000 191 -3.2167 2.00000 192 -3.1442 2.00000 193 -3.1354 2.00000 194 -3.1108 2.00000 195 -3.0824 2.00000 196 -3.0439 2.00000 197 -3.0403 2.00000 198 -2.9889 2.00000 199 -2.9467 2.00000 200 -2.8901 2.00000 201 -2.8664 2.00000 202 -2.8544 2.00000 203 -2.7529 2.00000 204 -2.7521 2.00000 205 -2.7303 2.00000 206 -2.7144 2.00000 207 -2.7052 2.00000 208 -2.6893 2.00000 209 -2.5756 2.00000 210 -2.5438 2.00000 211 -2.4578 2.00000 212 -2.4552 2.00000 213 -2.4092 2.00000 214 -2.4090 2.00000 215 -2.3683 2.00000 216 -2.3650 2.00000 217 -2.3604 2.00000 218 -2.3216 2.00000 219 -2.2748 2.00000 220 -2.1772 2.00000 221 -2.1191 2.00000 222 -2.1075 2.00000 223 -2.0904 2.00000 224 -1.9800 2.00000 225 -1.9749 2.00000 226 -1.9470 2.00000 227 -1.9462 2.00000 228 -1.9296 2.00000 229 -1.7117 2.00000 230 -1.7093 2.00000 231 -1.6984 2.00000 232 -1.6793 2.00000 233 -1.6722 2.00000 234 -1.6306 2.00000 235 -1.5857 2.00000 236 -1.5826 2.00000 237 -1.4763 2.00000 238 -1.4744 2.00000 239 -1.4386 2.00000 240 -1.3729 2.00000 241 -1.3728 2.00000 242 -1.3481 2.00000 243 -1.3205 2.00000 244 -1.3179 2.00000 245 -1.2887 2.00000 246 -1.2661 2.00000 247 -1.2538 2.00000 248 -1.2456 2.00000 249 -1.2184 2.00000 250 -1.1876 2.00000 251 -1.1757 2.00000 252 -1.1409 2.00000 253 -1.1341 2.00000 254 -1.1314 2.00000 255 -1.1002 2.00000 256 -1.0930 2.00000 257 -1.0869 2.00000 258 -1.0452 2.00000 259 -1.0379 2.00000 260 -1.0262 2.00000 261 -1.0160 2.00000 262 -1.0041 2.00000 263 -0.9973 2.00000 264 -0.9940 2.00000 265 -0.9704 2.00000 266 -0.9574 2.00000 267 -0.9475 2.00000 268 -0.9298 2.00000 269 -0.9122 2.00000 270 -0.8860 2.00000 271 -0.8664 2.00000 272 -0.8346 2.00000 273 -0.8328 2.00000 274 -0.7966 2.00000 275 -0.7411 2.00000 276 -0.7332 2.00000 277 -0.7212 2.00000 278 -0.6704 2.00000 279 -0.5358 2.00000 280 -0.5243 2.00000 281 4.7635 0.00000 282 4.9299 0.00000 283 5.8426 0.00000 284 5.9108 0.00000 285 6.1770 0.00000 286 6.3626 0.00000 287 6.3903 0.00000 288 6.5052 0.00000 289 6.6426 0.00000 290 6.7649 0.00000 291 6.8724 0.00000 292 6.9701 0.00000 293 7.0095 0.00000 294 7.0356 0.00000 295 7.0548 0.00000 296 7.1836 0.00000 297 7.1887 0.00000 298 7.2939 0.00000 299 7.3059 0.00000 300 7.3210 0.00000 301 7.3894 0.00000 302 7.4003 0.00000 303 7.4993 0.00000 304 7.5571 0.00000 305 7.5706 0.00000 306 7.6022 0.00000 307 7.6467 0.00000 308 7.6539 0.00000 309 7.6703 0.00000 310 7.7260 0.00000 311 7.7496 0.00000 312 7.7692 0.00000 313 7.7926 0.00000 314 7.8132 0.00000 315 7.8434 0.00000 316 7.8957 0.00000 317 7.9185 0.00000 318 7.9634 0.00000 319 7.9984 0.00000 320 8.0237 0.00000 321 8.0509 0.00000 322 8.0998 0.00000 323 8.1088 0.00000 324 8.1599 0.00000 325 8.2240 0.00000 326 8.2273 0.00000 327 8.2462 0.00000 328 8.2660 0.00000 329 8.3234 0.00000 330 8.3302 0.00000 331 8.3477 0.00000 332 8.3983 0.00000 333 8.4347 0.00000 334 8.4781 0.00000 335 8.5133 0.00000 336 8.5639 0.00000 337 8.5673 0.00000 338 8.6054 0.00000 339 8.6329 0.00000 340 8.6974 0.00000 341 8.7125 0.00000 342 8.7140 0.00000 343 8.7260 0.00000 344 8.7628 0.00000 345 8.7795 0.00000 346 8.8127 0.00000 347 8.8871 0.00000 348 8.9145 0.00000 349 8.9235 0.00000 350 8.9557 0.00000 351 8.9776 0.00000 352 9.0198 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2534 2.00000 2 -28.2534 2.00000 3 -27.8889 2.00000 4 -27.8888 2.00000 5 -27.8177 2.00000 6 -27.8177 2.00000 7 -27.8118 2.00000 8 -27.8117 2.00000 9 -23.5815 2.00000 10 -23.5758 2.00000 11 -23.5183 2.00000 12 -23.5124 2.00000 13 -23.2672 2.00000 14 -23.2600 2.00000 15 -23.2060 2.00000 16 -23.2033 2.00000 17 -20.1361 2.00000 18 -20.1100 2.00000 19 -20.0763 2.00000 20 -20.0520 2.00000 21 -19.9687 2.00000 22 -19.9520 2.00000 23 -19.9272 2.00000 24 -19.9255 2.00000 25 -19.8919 2.00000 26 -19.8699 2.00000 27 -19.8318 2.00000 28 -19.8278 2.00000 29 -19.7428 2.00000 30 -19.7400 2.00000 31 -19.7200 2.00000 32 -19.7015 2.00000 33 -19.6879 2.00000 34 -19.6869 2.00000 35 -19.6831 2.00000 36 -19.6589 2.00000 37 -19.4421 2.00000 38 -19.4149 2.00000 39 -19.4042 2.00000 40 -19.3944 2.00000 41 -19.3584 2.00000 42 -19.3403 2.00000 43 -19.3257 2.00000 44 -19.3198 2.00000 45 -19.3056 2.00000 46 -19.2979 2.00000 47 -19.2665 2.00000 48 -19.2316 2.00000 49 -19.2081 2.00000 50 -19.1903 2.00000 51 -19.1144 2.00000 52 -19.0957 2.00000 53 -19.0901 2.00000 54 -19.0780 2.00000 55 -19.0298 2.00000 56 -19.0282 2.00000 57 -19.0281 2.00000 58 -19.0090 2.00000 59 -18.9772 2.00000 60 -18.9560 2.00000 61 -18.9204 2.00000 62 -18.8964 2.00000 63 -13.5423 2.00000 64 -13.5411 2.00000 65 -13.0096 2.00000 66 -13.0055 2.00000 67 -12.9305 2.00000 68 -12.9291 2.00000 69 -12.8759 2.00000 70 -12.8723 2.00000 71 -11.7533 2.00000 72 -11.7528 2.00000 73 -11.7528 2.00000 74 -11.7520 2.00000 75 -11.7279 2.00000 76 -11.7276 2.00000 77 -11.4248 2.00000 78 -11.4191 2.00000 79 -11.4014 2.00000 80 -11.3961 2.00000 81 -11.3901 2.00000 82 -11.3891 2.00000 83 -11.3800 2.00000 84 -11.3772 2.00000 85 -11.3571 2.00000 86 -11.3569 2.00000 87 -11.3312 2.00000 88 -11.3264 2.00000 89 -11.3049 2.00000 90 -11.3024 2.00000 91 -11.3011 2.00000 92 -11.2987 2.00000 93 -11.2904 2.00000 94 -11.2876 2.00000 95 -9.6274 2.00000 96 -9.4554 2.00000 97 -9.4123 2.00000 98 -9.2698 2.00000 99 -9.2312 2.00000 100 -9.0565 2.00000 101 -9.0435 2.00000 102 -8.8202 2.00000 103 -8.1750 2.00000 104 -8.0593 2.00000 105 -7.9889 2.00000 106 -7.9110 2.00000 107 -7.8934 2.00000 108 -7.8604 2.00000 109 -7.8135 2.00000 110 -7.8007 2.00000 111 -7.7828 2.00000 112 -7.6591 2.00000 113 -7.6569 2.00000 114 -7.6542 2.00000 115 -7.6317 2.00000 116 -7.6174 2.00000 117 -7.5600 2.00000 118 -7.5493 2.00000 119 -7.5015 2.00000 120 -7.4699 2.00000 121 -7.4162 2.00000 122 -7.3892 2.00000 123 -7.3536 2.00000 124 -7.2567 2.00000 125 -7.1462 2.00000 126 -7.1437 2.00000 127 -7.1300 2.00000 128 -7.0585 2.00000 129 -6.9824 2.00000 130 -6.9082 2.00000 131 -6.7743 2.00000 132 -6.7730 2.00000 133 -6.7709 2.00000 134 -6.7163 2.00000 135 -6.6857 2.00000 136 -6.6786 2.00000 137 -6.5996 2.00000 138 -6.5530 2.00000 139 -6.5315 2.00000 140 -6.4101 2.00000 141 -6.4062 2.00000 142 -6.3825 2.00000 143 -6.2763 2.00000 144 -6.2608 2.00000 145 -6.1225 2.00000 146 -6.0834 2.00000 147 -5.9025 2.00000 148 -5.8946 2.00000 149 -5.5570 2.00000 150 -5.4561 2.00000 151 -5.4056 2.00000 152 -5.3402 2.00000 153 -5.1333 2.00000 154 -5.1005 2.00000 155 -5.0313 2.00000 156 -5.0241 2.00000 157 -4.9640 2.00000 158 -4.8586 2.00000 159 -4.7985 2.00000 160 -4.7425 2.00000 161 -4.6734 2.00000 162 -4.6411 2.00000 163 -4.6279 2.00000 164 -4.5488 2.00000 165 -4.5215 2.00000 166 -4.5082 2.00000 167 -4.3385 2.00000 168 -4.3053 2.00000 169 -4.0065 2.00000 170 -3.8806 2.00000 171 -3.8557 2.00000 172 -3.8176 2.00000 173 -3.7818 2.00000 174 -3.7745 2.00000 175 -3.6841 2.00000 176 -3.6554 2.00000 177 -3.6328 2.00000 178 -3.5879 2.00000 179 -3.5598 2.00000 180 -3.5530 2.00000 181 -3.4497 2.00000 182 -3.4204 2.00000 183 -3.3952 2.00000 184 -3.3868 2.00000 185 -3.3555 2.00000 186 -3.3340 2.00000 187 -3.3210 2.00000 188 -3.3058 2.00000 189 -3.2675 2.00000 190 -3.2513 2.00000 191 -3.2184 2.00000 192 -3.1754 2.00000 193 -3.1473 2.00000 194 -3.0970 2.00000 195 -3.0734 2.00000 196 -3.0355 2.00000 197 -3.0153 2.00000 198 -2.9693 2.00000 199 -2.9634 2.00000 200 -2.8845 2.00000 201 -2.8798 2.00000 202 -2.8264 2.00000 203 -2.7632 2.00000 204 -2.7528 2.00000 205 -2.7510 2.00000 206 -2.7161 2.00000 207 -2.7056 2.00000 208 -2.6752 2.00000 209 -2.5880 2.00000 210 -2.5371 2.00000 211 -2.4821 2.00000 212 -2.4475 2.00000 213 -2.4002 2.00000 214 -2.3971 2.00000 215 -2.3788 2.00000 216 -2.3712 2.00000 217 -2.3623 2.00000 218 -2.2703 2.00000 219 -2.2619 2.00000 220 -2.2134 2.00000 221 -2.1178 2.00000 222 -2.1035 2.00000 223 -2.0952 2.00000 224 -1.9864 2.00000 225 -1.9831 2.00000 226 -1.9690 2.00000 227 -1.9378 2.00000 228 -1.9257 2.00000 229 -1.7091 2.00000 230 -1.7035 2.00000 231 -1.7020 2.00000 232 -1.6813 2.00000 233 -1.6741 2.00000 234 -1.6299 2.00000 235 -1.5810 2.00000 236 -1.5793 2.00000 237 -1.4722 2.00000 238 -1.4681 2.00000 239 -1.4529 2.00000 240 -1.3997 2.00000 241 -1.3771 2.00000 242 -1.3328 2.00000 243 -1.3265 2.00000 244 -1.3254 2.00000 245 -1.2924 2.00000 246 -1.2751 2.00000 247 -1.2326 2.00000 248 -1.2258 2.00000 249 -1.2242 2.00000 250 -1.1893 2.00000 251 -1.1715 2.00000 252 -1.1484 2.00000 253 -1.1439 2.00000 254 -1.1186 2.00000 255 -1.0980 2.00000 256 -1.0722 2.00000 257 -1.0721 2.00000 258 -1.0658 2.00000 259 -1.0424 2.00000 260 -1.0412 2.00000 261 -1.0316 2.00000 262 -1.0247 2.00000 263 -0.9831 2.00000 264 -0.9753 2.00000 265 -0.9745 2.00000 266 -0.9525 2.00000 267 -0.9515 2.00000 268 -0.9123 2.00000 269 -0.8969 2.00000 270 -0.8836 2.00000 271 -0.8747 2.00000 272 -0.8541 2.00000 273 -0.8331 2.00000 274 -0.7973 2.00000 275 -0.7414 2.00000 276 -0.7348 2.00000 277 -0.7198 2.00000 278 -0.6794 2.00000 279 -0.5329 2.00000 280 -0.5166 2.00000 281 4.9511 0.00000 282 5.1232 0.00000 283 5.2073 0.00000 284 5.7197 0.00000 285 6.3021 0.00000 286 6.3779 0.00000 287 6.5939 0.00000 288 6.6623 0.00000 289 6.7345 0.00000 290 6.8465 0.00000 291 6.8614 0.00000 292 6.8827 0.00000 293 7.0050 0.00000 294 7.1117 0.00000 295 7.1295 0.00000 296 7.1357 0.00000 297 7.1675 0.00000 298 7.2472 0.00000 299 7.2581 0.00000 300 7.3071 0.00000 301 7.3607 0.00000 302 7.4924 0.00000 303 7.5227 0.00000 304 7.5371 0.00000 305 7.5978 0.00000 306 7.6192 0.00000 307 7.6337 0.00000 308 7.6692 0.00000 309 7.6844 0.00000 310 7.6900 0.00000 311 7.7643 0.00000 312 7.7760 0.00000 313 7.7781 0.00000 314 7.8221 0.00000 315 7.8312 0.00000 316 7.8719 0.00000 317 7.9085 0.00000 318 7.9104 0.00000 319 7.9155 0.00000 320 8.0198 0.00000 321 8.0222 0.00000 322 8.0493 0.00000 323 8.1635 0.00000 324 8.2018 0.00000 325 8.2088 0.00000 326 8.2223 0.00000 327 8.2436 0.00000 328 8.2559 0.00000 329 8.3582 0.00000 330 8.3775 0.00000 331 8.3976 0.00000 332 8.4496 0.00000 333 8.4731 0.00000 334 8.4987 0.00000 335 8.5053 0.00000 336 8.5072 0.00000 337 8.5523 0.00000 338 8.5532 0.00000 339 8.6103 0.00000 340 8.6195 0.00000 341 8.6649 0.00000 342 8.6666 0.00000 343 8.7008 0.00000 344 8.7970 0.00000 345 8.8005 0.00000 346 8.8097 0.00000 347 8.8206 0.00000 348 8.8376 0.00000 349 8.8746 0.00000 350 8.9596 0.00000 351 8.9771 0.00000 352 8.9842 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2534 2.00000 2 -28.2534 2.00000 3 -27.8889 2.00000 4 -27.8888 2.00000 5 -27.8177 2.00000 6 -27.8177 2.00000 7 -27.8118 2.00000 8 -27.8117 2.00000 9 -23.5827 2.00000 10 -23.5741 2.00000 11 -23.5167 2.00000 12 -23.5138 2.00000 13 -23.2666 2.00000 14 -23.2611 2.00000 15 -23.2070 2.00000 16 -23.2026 2.00000 17 -20.1409 2.00000 18 -20.1068 2.00000 19 -20.0892 2.00000 20 -20.0392 2.00000 21 -19.9679 2.00000 22 -19.9567 2.00000 23 -19.9238 2.00000 24 -19.9218 2.00000 25 -19.8841 2.00000 26 -19.8770 2.00000 27 -19.8301 2.00000 28 -19.8266 2.00000 29 -19.7429 2.00000 30 -19.7398 2.00000 31 -19.7197 2.00000 32 -19.7059 2.00000 33 -19.6998 2.00000 34 -19.6874 2.00000 35 -19.6810 2.00000 36 -19.6488 2.00000 37 -19.4406 2.00000 38 -19.4167 2.00000 39 -19.3995 2.00000 40 -19.3929 2.00000 41 -19.3499 2.00000 42 -19.3484 2.00000 43 -19.3252 2.00000 44 -19.3215 2.00000 45 -19.3047 2.00000 46 -19.2964 2.00000 47 -19.2540 2.00000 48 -19.2399 2.00000 49 -19.2221 2.00000 50 -19.1826 2.00000 51 -19.1131 2.00000 52 -19.0984 2.00000 53 -19.0918 2.00000 54 -19.0783 2.00000 55 -19.0313 2.00000 56 -19.0309 2.00000 57 -19.0271 2.00000 58 -19.0104 2.00000 59 -18.9766 2.00000 60 -18.9557 2.00000 61 -18.9204 2.00000 62 -18.8962 2.00000 63 -13.5444 2.00000 64 -13.5439 2.00000 65 -13.0115 2.00000 66 -13.0067 2.00000 67 -12.9230 2.00000 68 -12.9222 2.00000 69 -12.8761 2.00000 70 -12.8717 2.00000 71 -11.7541 2.00000 72 -11.7533 2.00000 73 -11.7527 2.00000 74 -11.7525 2.00000 75 -11.7300 2.00000 76 -11.7294 2.00000 77 -11.4254 2.00000 78 -11.4193 2.00000 79 -11.4014 2.00000 80 -11.3970 2.00000 81 -11.3900 2.00000 82 -11.3896 2.00000 83 -11.3811 2.00000 84 -11.3771 2.00000 85 -11.3572 2.00000 86 -11.3564 2.00000 87 -11.3313 2.00000 88 -11.3266 2.00000 89 -11.3037 2.00000 90 -11.3027 2.00000 91 -11.3017 2.00000 92 -11.2993 2.00000 93 -11.2907 2.00000 94 -11.2876 2.00000 95 -9.5877 2.00000 96 -9.4038 2.00000 97 -9.3776 2.00000 98 -9.2895 2.00000 99 -9.2100 2.00000 100 -9.0920 2.00000 101 -9.0751 2.00000 102 -8.9179 2.00000 103 -8.1367 2.00000 104 -8.1146 2.00000 105 -8.0439 2.00000 106 -7.8940 2.00000 107 -7.8831 2.00000 108 -7.8706 2.00000 109 -7.8172 2.00000 110 -7.7857 2.00000 111 -7.7677 2.00000 112 -7.6969 2.00000 113 -7.6841 2.00000 114 -7.6455 2.00000 115 -7.6276 2.00000 116 -7.5898 2.00000 117 -7.5873 2.00000 118 -7.5285 2.00000 119 -7.4841 2.00000 120 -7.4780 2.00000 121 -7.4520 2.00000 122 -7.3438 2.00000 123 -7.3314 2.00000 124 -7.2479 2.00000 125 -7.2259 2.00000 126 -7.1378 2.00000 127 -7.0548 2.00000 128 -7.0359 2.00000 129 -6.8948 2.00000 130 -6.8928 2.00000 131 -6.8351 2.00000 132 -6.8050 2.00000 133 -6.7359 2.00000 134 -6.7289 2.00000 135 -6.7047 2.00000 136 -6.6713 2.00000 137 -6.5624 2.00000 138 -6.5208 2.00000 139 -6.4874 2.00000 140 -6.4578 2.00000 141 -6.4427 2.00000 142 -6.3298 2.00000 143 -6.3240 2.00000 144 -6.2987 2.00000 145 -6.1089 2.00000 146 -6.0977 2.00000 147 -5.9141 2.00000 148 -5.8755 2.00000 149 -5.5418 2.00000 150 -5.4756 2.00000 151 -5.3474 2.00000 152 -5.3267 2.00000 153 -5.1646 2.00000 154 -5.0887 2.00000 155 -5.0461 2.00000 156 -5.0203 2.00000 157 -4.9960 2.00000 158 -4.8436 2.00000 159 -4.7617 2.00000 160 -4.7293 2.00000 161 -4.7123 2.00000 162 -4.6797 2.00000 163 -4.6376 2.00000 164 -4.5424 2.00000 165 -4.4847 2.00000 166 -4.4490 2.00000 167 -4.4173 2.00000 168 -4.3882 2.00000 169 -3.9665 2.00000 170 -3.9447 2.00000 171 -3.8907 2.00000 172 -3.7924 2.00000 173 -3.7571 2.00000 174 -3.7362 2.00000 175 -3.6562 2.00000 176 -3.6432 2.00000 177 -3.5612 2.00000 178 -3.4943 2.00000 179 -3.4903 2.00000 180 -3.4771 2.00000 181 -3.4642 2.00000 182 -3.4056 2.00000 183 -3.3693 2.00000 184 -3.3677 2.00000 185 -3.3477 2.00000 186 -3.3412 2.00000 187 -3.3038 2.00000 188 -3.2885 2.00000 189 -3.2877 2.00000 190 -3.2462 2.00000 191 -3.2280 2.00000 192 -3.2053 2.00000 193 -3.1858 2.00000 194 -3.1228 2.00000 195 -3.1047 2.00000 196 -3.0712 2.00000 197 -3.0393 2.00000 198 -3.0324 2.00000 199 -2.9691 2.00000 200 -2.9392 2.00000 201 -2.9011 2.00000 202 -2.8255 2.00000 203 -2.8101 2.00000 204 -2.7970 2.00000 205 -2.7812 2.00000 206 -2.7770 2.00000 207 -2.7054 2.00000 208 -2.6934 2.00000 209 -2.5638 2.00000 210 -2.5466 2.00000 211 -2.4744 2.00000 212 -2.4364 2.00000 213 -2.4156 2.00000 214 -2.4050 2.00000 215 -2.3673 2.00000 216 -2.3671 2.00000 217 -2.3242 2.00000 218 -2.2079 2.00000 219 -2.2078 2.00000 220 -2.1785 2.00000 221 -2.1172 2.00000 222 -2.1171 2.00000 223 -2.0546 2.00000 224 -1.9798 2.00000 225 -1.9619 2.00000 226 -1.9608 2.00000 227 -1.9592 2.00000 228 -1.9433 2.00000 229 -1.6956 2.00000 230 -1.6863 2.00000 231 -1.6813 2.00000 232 -1.6779 2.00000 233 -1.6644 2.00000 234 -1.6577 2.00000 235 -1.6031 2.00000 236 -1.5927 2.00000 237 -1.4939 2.00000 238 -1.4626 2.00000 239 -1.4482 2.00000 240 -1.3811 2.00000 241 -1.3602 2.00000 242 -1.3369 2.00000 243 -1.3320 2.00000 244 -1.3162 2.00000 245 -1.2924 2.00000 246 -1.2723 2.00000 247 -1.2381 2.00000 248 -1.2314 2.00000 249 -1.2154 2.00000 250 -1.1761 2.00000 251 -1.1728 2.00000 252 -1.1381 2.00000 253 -1.1287 2.00000 254 -1.1183 2.00000 255 -1.1056 2.00000 256 -1.0934 2.00000 257 -1.0750 2.00000 258 -1.0706 2.00000 259 -1.0674 2.00000 260 -1.0319 2.00000 261 -1.0275 2.00000 262 -1.0269 2.00000 263 -0.9942 2.00000 264 -0.9936 2.00000 265 -0.9909 2.00000 266 -0.9814 2.00000 267 -0.9380 2.00000 268 -0.9312 2.00000 269 -0.9278 2.00000 270 -0.8844 2.00000 271 -0.8740 2.00000 272 -0.8363 2.00000 273 -0.8297 2.00000 274 -0.8278 2.00000 275 -0.7495 2.00000 276 -0.7309 2.00000 277 -0.7219 2.00000 278 -0.7139 2.00000 279 -0.5303 2.00000 280 -0.5090 2.00000 281 4.9752 0.00000 282 5.2051 0.00000 283 5.9500 0.00000 284 5.9772 0.00000 285 6.0671 0.00000 286 6.1811 0.00000 287 6.3075 0.00000 288 6.5238 0.00000 289 6.5278 0.00000 290 6.5958 0.00000 291 6.7928 0.00000 292 6.8164 0.00000 293 6.8487 0.00000 294 6.9180 0.00000 295 7.0560 0.00000 296 7.0955 0.00000 297 7.1302 0.00000 298 7.1873 0.00000 299 7.1910 0.00000 300 7.3454 0.00000 301 7.3713 0.00000 302 7.4234 0.00000 303 7.4751 0.00000 304 7.5311 0.00000 305 7.5810 0.00000 306 7.5995 0.00000 307 7.6392 0.00000 308 7.6463 0.00000 309 7.7353 0.00000 310 7.8083 0.00000 311 7.8107 0.00000 312 7.8339 0.00000 313 7.8346 0.00000 314 7.8467 0.00000 315 7.8730 0.00000 316 7.9123 0.00000 317 7.9869 0.00000 318 8.0297 0.00000 319 8.0443 0.00000 320 8.0741 0.00000 321 8.1259 0.00000 322 8.1530 0.00000 323 8.1636 0.00000 324 8.1734 0.00000 325 8.2759 0.00000 326 8.2770 0.00000 327 8.2844 0.00000 328 8.3444 0.00000 329 8.3457 0.00000 330 8.3534 0.00000 331 8.3637 0.00000 332 8.4855 0.00000 333 8.5151 0.00000 334 8.5179 0.00000 335 8.5497 0.00000 336 8.5824 0.00000 337 8.5855 0.00000 338 8.6384 0.00000 339 8.6436 0.00000 340 8.6693 0.00000 341 8.6757 0.00000 342 8.7176 0.00000 343 8.7260 0.00000 344 8.7480 0.00000 345 8.8376 0.00000 346 8.8582 0.00000 347 8.8587 0.00000 348 8.8870 0.00000 349 8.9113 0.00000 350 8.9131 0.00000 351 8.9887 0.00000 352 8.9952 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2534 2.00000 2 -28.2534 2.00000 3 -27.8889 2.00000 4 -27.8889 2.00000 5 -27.8177 2.00000 6 -27.8177 2.00000 7 -27.8118 2.00000 8 -27.8117 2.00000 9 -23.5820 2.00000 10 -23.5749 2.00000 11 -23.5174 2.00000 12 -23.5130 2.00000 13 -23.2670 2.00000 14 -23.2607 2.00000 15 -23.2065 2.00000 16 -23.2030 2.00000 17 -20.1407 2.00000 18 -20.1067 2.00000 19 -20.0895 2.00000 20 -20.0395 2.00000 21 -19.9663 2.00000 22 -19.9557 2.00000 23 -19.9249 2.00000 24 -19.9241 2.00000 25 -19.8818 2.00000 26 -19.8772 2.00000 27 -19.8292 2.00000 28 -19.8288 2.00000 29 -19.7416 2.00000 30 -19.7414 2.00000 31 -19.7222 2.00000 32 -19.7038 2.00000 33 -19.6980 2.00000 34 -19.6857 2.00000 35 -19.6840 2.00000 36 -19.6483 2.00000 37 -19.4384 2.00000 38 -19.4167 2.00000 39 -19.4018 2.00000 40 -19.3934 2.00000 41 -19.3539 2.00000 42 -19.3444 2.00000 43 -19.3238 2.00000 44 -19.3233 2.00000 45 -19.3043 2.00000 46 -19.2956 2.00000 47 -19.2601 2.00000 48 -19.2355 2.00000 49 -19.2154 2.00000 50 -19.1876 2.00000 51 -19.1138 2.00000 52 -19.0980 2.00000 53 -19.0923 2.00000 54 -19.0777 2.00000 55 -19.0322 2.00000 56 -19.0302 2.00000 57 -19.0275 2.00000 58 -19.0096 2.00000 59 -18.9766 2.00000 60 -18.9556 2.00000 61 -18.9203 2.00000 62 -18.8965 2.00000 63 -13.5442 2.00000 64 -13.5440 2.00000 65 -13.0094 2.00000 66 -13.0090 2.00000 67 -12.9228 2.00000 68 -12.9224 2.00000 69 -12.8738 2.00000 70 -12.8737 2.00000 71 -11.7538 2.00000 72 -11.7536 2.00000 73 -11.7527 2.00000 74 -11.7527 2.00000 75 -11.7298 2.00000 76 -11.7296 2.00000 77 -11.4231 2.00000 78 -11.4230 2.00000 79 -11.3994 2.00000 80 -11.3992 2.00000 81 -11.3877 2.00000 82 -11.3872 2.00000 83 -11.3816 2.00000 84 -11.3808 2.00000 85 -11.3565 2.00000 86 -11.3565 2.00000 87 -11.3289 2.00000 88 -11.3288 2.00000 89 -11.3028 2.00000 90 -11.3025 2.00000 91 -11.3015 2.00000 92 -11.3013 2.00000 93 -11.2890 2.00000 94 -11.2888 2.00000 95 -9.5872 2.00000 96 -9.4037 2.00000 97 -9.3772 2.00000 98 -9.2825 2.00000 99 -9.2114 2.00000 100 -9.1005 2.00000 101 -9.0776 2.00000 102 -8.9131 2.00000 103 -8.1365 2.00000 104 -8.1130 2.00000 105 -8.0460 2.00000 106 -7.9005 2.00000 107 -7.8924 2.00000 108 -7.8490 2.00000 109 -7.8160 2.00000 110 -7.7824 2.00000 111 -7.7548 2.00000 112 -7.7443 2.00000 113 -7.7043 2.00000 114 -7.6171 2.00000 115 -7.6029 2.00000 116 -7.5810 2.00000 117 -7.5763 2.00000 118 -7.5549 2.00000 119 -7.4851 2.00000 120 -7.4697 2.00000 121 -7.4423 2.00000 122 -7.3459 2.00000 123 -7.3435 2.00000 124 -7.2432 2.00000 125 -7.2416 2.00000 126 -7.1292 2.00000 127 -7.0558 2.00000 128 -7.0327 2.00000 129 -6.9132 2.00000 130 -6.8767 2.00000 131 -6.8363 2.00000 132 -6.8147 2.00000 133 -6.7396 2.00000 134 -6.7116 2.00000 135 -6.7084 2.00000 136 -6.6934 2.00000 137 -6.5484 2.00000 138 -6.4926 2.00000 139 -6.4843 2.00000 140 -6.4803 2.00000 141 -6.4394 2.00000 142 -6.3242 2.00000 143 -6.3191 2.00000 144 -6.3162 2.00000 145 -6.1092 2.00000 146 -6.0960 2.00000 147 -5.9044 2.00000 148 -5.8862 2.00000 149 -5.5190 2.00000 150 -5.4851 2.00000 151 -5.3517 2.00000 152 -5.3453 2.00000 153 -5.1281 2.00000 154 -5.1254 2.00000 155 -5.0578 2.00000 156 -5.0213 2.00000 157 -4.9233 2.00000 158 -4.9066 2.00000 159 -4.7351 2.00000 160 -4.7185 2.00000 161 -4.7143 2.00000 162 -4.6927 2.00000 163 -4.6025 2.00000 164 -4.5928 2.00000 165 -4.4840 2.00000 166 -4.4542 2.00000 167 -4.4226 2.00000 168 -4.3836 2.00000 169 -3.9705 2.00000 170 -3.9515 2.00000 171 -3.8811 2.00000 172 -3.7763 2.00000 173 -3.7547 2.00000 174 -3.7457 2.00000 175 -3.6630 2.00000 176 -3.6329 2.00000 177 -3.5464 2.00000 178 -3.5027 2.00000 179 -3.4945 2.00000 180 -3.4885 2.00000 181 -3.4778 2.00000 182 -3.3917 2.00000 183 -3.3789 2.00000 184 -3.3687 2.00000 185 -3.3520 2.00000 186 -3.3212 2.00000 187 -3.3199 2.00000 188 -3.2892 2.00000 189 -3.2639 2.00000 190 -3.2432 2.00000 191 -3.2259 2.00000 192 -3.2001 2.00000 193 -3.1979 2.00000 194 -3.1042 2.00000 195 -3.0922 2.00000 196 -3.0859 2.00000 197 -3.0282 2.00000 198 -3.0233 2.00000 199 -2.9485 2.00000 200 -2.9444 2.00000 201 -2.8953 2.00000 202 -2.8899 2.00000 203 -2.8161 2.00000 204 -2.8017 2.00000 205 -2.7811 2.00000 206 -2.7561 2.00000 207 -2.7100 2.00000 208 -2.7005 2.00000 209 -2.5560 2.00000 210 -2.5273 2.00000 211 -2.4719 2.00000 212 -2.4354 2.00000 213 -2.4147 2.00000 214 -2.4117 2.00000 215 -2.3718 2.00000 216 -2.3533 2.00000 217 -2.3318 2.00000 218 -2.2313 2.00000 219 -2.2193 2.00000 220 -2.1535 2.00000 221 -2.1236 2.00000 222 -2.1088 2.00000 223 -2.0603 2.00000 224 -1.9762 2.00000 225 -1.9758 2.00000 226 -1.9697 2.00000 227 -1.9644 2.00000 228 -1.9369 2.00000 229 -1.7026 2.00000 230 -1.6805 2.00000 231 -1.6722 2.00000 232 -1.6710 2.00000 233 -1.6702 2.00000 234 -1.6511 2.00000 235 -1.6098 2.00000 236 -1.5762 2.00000 237 -1.5031 2.00000 238 -1.4616 2.00000 239 -1.4504 2.00000 240 -1.3808 2.00000 241 -1.3615 2.00000 242 -1.3422 2.00000 243 -1.3280 2.00000 244 -1.3139 2.00000 245 -1.2860 2.00000 246 -1.2742 2.00000 247 -1.2648 2.00000 248 -1.2208 2.00000 249 -1.2056 2.00000 250 -1.1833 2.00000 251 -1.1582 2.00000 252 -1.1580 2.00000 253 -1.1427 2.00000 254 -1.1337 2.00000 255 -1.1201 2.00000 256 -1.0873 2.00000 257 -1.0744 2.00000 258 -1.0479 2.00000 259 -1.0341 2.00000 260 -1.0325 2.00000 261 -1.0094 2.00000 262 -1.0010 2.00000 263 -0.9966 2.00000 264 -0.9921 2.00000 265 -0.9864 2.00000 266 -0.9693 2.00000 267 -0.9679 2.00000 268 -0.9479 2.00000 269 -0.9139 2.00000 270 -0.8929 2.00000 271 -0.8674 2.00000 272 -0.8639 2.00000 273 -0.8293 2.00000 274 -0.8260 2.00000 275 -0.7798 2.00000 276 -0.7404 2.00000 277 -0.7236 2.00000 278 -0.6661 2.00000 279 -0.5324 2.00000 280 -0.5228 2.00000 281 5.1488 0.00000 282 5.4591 0.00000 283 5.5166 0.00000 284 5.5996 0.00000 285 6.1224 0.00000 286 6.1869 0.00000 287 6.3554 0.00000 288 6.4974 0.00000 289 6.5109 0.00000 290 6.6506 0.00000 291 6.8299 0.00000 292 6.8585 0.00000 293 6.9506 0.00000 294 7.0862 0.00000 295 7.1026 0.00000 296 7.1326 0.00000 297 7.1721 0.00000 298 7.2527 0.00000 299 7.2698 0.00000 300 7.2873 0.00000 301 7.3845 0.00000 302 7.4135 0.00000 303 7.4300 0.00000 304 7.5602 0.00000 305 7.5733 0.00000 306 7.5979 0.00000 307 7.6439 0.00000 308 7.6663 0.00000 309 7.6832 0.00000 310 7.7212 0.00000 311 7.7871 0.00000 312 7.8194 0.00000 313 7.8196 0.00000 314 7.8641 0.00000 315 7.9015 0.00000 316 7.9331 0.00000 317 7.9556 0.00000 318 7.9709 0.00000 319 8.0355 0.00000 320 8.0518 0.00000 321 8.0948 0.00000 322 8.1536 0.00000 323 8.1888 0.00000 324 8.1970 0.00000 325 8.2279 0.00000 326 8.2420 0.00000 327 8.2869 0.00000 328 8.2908 0.00000 329 8.3428 0.00000 330 8.3724 0.00000 331 8.3967 0.00000 332 8.3981 0.00000 333 8.4206 0.00000 334 8.4929 0.00000 335 8.5291 0.00000 336 8.5618 0.00000 337 8.5880 0.00000 338 8.5992 0.00000 339 8.6115 0.00000 340 8.6836 0.00000 341 8.7039 0.00000 342 8.7468 0.00000 343 8.7879 0.00000 344 8.8241 0.00000 345 8.8402 0.00000 346 8.8654 0.00000 347 8.9000 0.00000 348 8.9124 0.00000 349 8.9203 0.00000 350 8.9534 0.00000 351 8.9987 0.00000 352 9.0211 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2534 2.00000 2 -28.2534 2.00000 3 -27.8889 2.00000 4 -27.8888 2.00000 5 -27.8177 2.00000 6 -27.8177 2.00000 7 -27.8118 2.00000 8 -27.8117 2.00000 9 -23.5813 2.00000 10 -23.5756 2.00000 11 -23.5182 2.00000 12 -23.5123 2.00000 13 -23.2675 2.00000 14 -23.2603 2.00000 15 -23.2061 2.00000 16 -23.2034 2.00000 17 -20.1410 2.00000 18 -20.1069 2.00000 19 -20.0891 2.00000 20 -20.0387 2.00000 21 -19.9651 2.00000 22 -19.9565 2.00000 23 -19.9289 2.00000 24 -19.9226 2.00000 25 -19.8791 2.00000 26 -19.8774 2.00000 27 -19.8305 2.00000 28 -19.8287 2.00000 29 -19.7431 2.00000 30 -19.7400 2.00000 31 -19.7238 2.00000 32 -19.7005 2.00000 33 -19.6982 2.00000 34 -19.6870 2.00000 35 -19.6848 2.00000 36 -19.6476 2.00000 37 -19.4361 2.00000 38 -19.4168 2.00000 39 -19.4038 2.00000 40 -19.3939 2.00000 41 -19.3585 2.00000 42 -19.3404 2.00000 43 -19.3259 2.00000 44 -19.3209 2.00000 45 -19.3040 2.00000 46 -19.2949 2.00000 47 -19.2659 2.00000 48 -19.2284 2.00000 49 -19.2125 2.00000 50 -19.1914 2.00000 51 -19.1140 2.00000 52 -19.0982 2.00000 53 -19.0927 2.00000 54 -19.0777 2.00000 55 -19.0330 2.00000 56 -19.0293 2.00000 57 -19.0281 2.00000 58 -19.0089 2.00000 59 -18.9766 2.00000 60 -18.9555 2.00000 61 -18.9204 2.00000 62 -18.8967 2.00000 63 -13.5446 2.00000 64 -13.5437 2.00000 65 -13.0112 2.00000 66 -13.0071 2.00000 67 -12.9234 2.00000 68 -12.9216 2.00000 69 -12.8761 2.00000 70 -12.8715 2.00000 71 -11.7547 2.00000 72 -11.7533 2.00000 73 -11.7530 2.00000 74 -11.7519 2.00000 75 -11.7299 2.00000 76 -11.7296 2.00000 77 -11.4253 2.00000 78 -11.4196 2.00000 79 -11.4017 2.00000 80 -11.3967 2.00000 81 -11.3906 2.00000 82 -11.3891 2.00000 83 -11.3806 2.00000 84 -11.3781 2.00000 85 -11.3571 2.00000 86 -11.3569 2.00000 87 -11.3316 2.00000 88 -11.3263 2.00000 89 -11.3039 2.00000 90 -11.3034 2.00000 91 -11.3013 2.00000 92 -11.2990 2.00000 93 -11.2907 2.00000 94 -11.2874 2.00000 95 -9.5865 2.00000 96 -9.4035 2.00000 97 -9.3762 2.00000 98 -9.2751 2.00000 99 -9.2149 2.00000 100 -9.1038 2.00000 101 -9.0844 2.00000 102 -8.9082 2.00000 103 -8.1377 2.00000 104 -8.1119 2.00000 105 -8.0466 2.00000 106 -7.9125 2.00000 107 -7.8781 2.00000 108 -7.8542 2.00000 109 -7.8140 2.00000 110 -7.7921 2.00000 111 -7.7749 2.00000 112 -7.7076 2.00000 113 -7.6867 2.00000 114 -7.6435 2.00000 115 -7.6188 2.00000 116 -7.5803 2.00000 117 -7.5741 2.00000 118 -7.5173 2.00000 119 -7.4881 2.00000 120 -7.4737 2.00000 121 -7.4413 2.00000 122 -7.3661 2.00000 123 -7.3412 2.00000 124 -7.2646 2.00000 125 -7.2229 2.00000 126 -7.1199 2.00000 127 -7.0573 2.00000 128 -7.0194 2.00000 129 -6.9135 2.00000 130 -6.9008 2.00000 131 -6.8275 2.00000 132 -6.7819 2.00000 133 -6.7748 2.00000 134 -6.7635 2.00000 135 -6.6951 2.00000 136 -6.6663 2.00000 137 -6.5280 2.00000 138 -6.4904 2.00000 139 -6.4863 2.00000 140 -6.4826 2.00000 141 -6.4388 2.00000 142 -6.3415 2.00000 143 -6.3232 2.00000 144 -6.2984 2.00000 145 -6.1224 2.00000 146 -6.0794 2.00000 147 -5.8988 2.00000 148 -5.8976 2.00000 149 -5.5367 2.00000 150 -5.4276 2.00000 151 -5.3868 2.00000 152 -5.3423 2.00000 153 -5.1488 2.00000 154 -5.1129 2.00000 155 -5.0592 2.00000 156 -5.0142 2.00000 157 -4.9828 2.00000 158 -4.8391 2.00000 159 -4.7363 2.00000 160 -4.7117 2.00000 161 -4.7108 2.00000 162 -4.7007 2.00000 163 -4.6430 2.00000 164 -4.5740 2.00000 165 -4.4775 2.00000 166 -4.4614 2.00000 167 -4.4205 2.00000 168 -4.3881 2.00000 169 -3.9708 2.00000 170 -3.9445 2.00000 171 -3.8953 2.00000 172 -3.7761 2.00000 173 -3.7697 2.00000 174 -3.7204 2.00000 175 -3.6470 2.00000 176 -3.6208 2.00000 177 -3.5309 2.00000 178 -3.5297 2.00000 179 -3.5110 2.00000 180 -3.4819 2.00000 181 -3.4648 2.00000 182 -3.4230 2.00000 183 -3.3875 2.00000 184 -3.3589 2.00000 185 -3.3211 2.00000 186 -3.3147 2.00000 187 -3.3111 2.00000 188 -3.2746 2.00000 189 -3.2704 2.00000 190 -3.2429 2.00000 191 -3.2412 2.00000 192 -3.2004 2.00000 193 -3.1948 2.00000 194 -3.1270 2.00000 195 -3.1127 2.00000 196 -3.0948 2.00000 197 -3.0239 2.00000 198 -2.9991 2.00000 199 -2.9607 2.00000 200 -2.9310 2.00000 201 -2.8848 2.00000 202 -2.8813 2.00000 203 -2.8294 2.00000 204 -2.8031 2.00000 205 -2.7834 2.00000 206 -2.7377 2.00000 207 -2.7059 2.00000 208 -2.6942 2.00000 209 -2.5924 2.00000 210 -2.5094 2.00000 211 -2.4609 2.00000 212 -2.4529 2.00000 213 -2.4110 2.00000 214 -2.3965 2.00000 215 -2.3807 2.00000 216 -2.3533 2.00000 217 -2.3324 2.00000 218 -2.2298 2.00000 219 -2.2009 2.00000 220 -2.1667 2.00000 221 -2.1327 2.00000 222 -2.1182 2.00000 223 -2.0621 2.00000 224 -2.0018 2.00000 225 -1.9691 2.00000 226 -1.9608 2.00000 227 -1.9578 2.00000 228 -1.9484 2.00000 229 -1.6978 2.00000 230 -1.6871 2.00000 231 -1.6685 2.00000 232 -1.6644 2.00000 233 -1.6625 2.00000 234 -1.6544 2.00000 235 -1.6012 2.00000 236 -1.5747 2.00000 237 -1.4914 2.00000 238 -1.4672 2.00000 239 -1.4476 2.00000 240 -1.4114 2.00000 241 -1.3581 2.00000 242 -1.3472 2.00000 243 -1.3375 2.00000 244 -1.3299 2.00000 245 -1.3097 2.00000 246 -1.2857 2.00000 247 -1.2314 2.00000 248 -1.2290 2.00000 249 -1.1810 2.00000 250 -1.1763 2.00000 251 -1.1758 2.00000 252 -1.1521 2.00000 253 -1.1227 2.00000 254 -1.0926 2.00000 255 -1.0897 2.00000 256 -1.0849 2.00000 257 -1.0757 2.00000 258 -1.0740 2.00000 259 -1.0635 2.00000 260 -1.0454 2.00000 261 -1.0226 2.00000 262 -1.0043 2.00000 263 -1.0003 2.00000 264 -0.9940 2.00000 265 -0.9854 2.00000 266 -0.9645 2.00000 267 -0.9460 2.00000 268 -0.9217 2.00000 269 -0.9141 2.00000 270 -0.8932 2.00000 271 -0.8857 2.00000 272 -0.8649 2.00000 273 -0.8293 2.00000 274 -0.8240 2.00000 275 -0.7916 2.00000 276 -0.7495 2.00000 277 -0.7177 2.00000 278 -0.6741 2.00000 279 -0.5232 2.00000 280 -0.5208 2.00000 281 5.2373 0.00000 282 5.4731 0.00000 283 5.6767 0.00000 284 5.7103 0.00000 285 5.7885 0.00000 286 5.9371 0.00000 287 6.0949 0.00000 288 6.4350 0.00000 289 6.7384 0.00000 290 6.7639 0.00000 291 6.9067 0.00000 292 7.0048 0.00000 293 7.0084 0.00000 294 7.0624 0.00000 295 7.1073 0.00000 296 7.1575 0.00000 297 7.1859 0.00000 298 7.2112 0.00000 299 7.2561 0.00000 300 7.3508 0.00000 301 7.3991 0.00000 302 7.4796 0.00000 303 7.5222 0.00000 304 7.5305 0.00000 305 7.5498 0.00000 306 7.6242 0.00000 307 7.6599 0.00000 308 7.6634 0.00000 309 7.6834 0.00000 310 7.7664 0.00000 311 7.7811 0.00000 312 7.8001 0.00000 313 7.8071 0.00000 314 7.8708 0.00000 315 7.8907 0.00000 316 7.9188 0.00000 317 7.9522 0.00000 318 7.9716 0.00000 319 8.0064 0.00000 320 8.0350 0.00000 321 8.0537 0.00000 322 8.0922 0.00000 323 8.1220 0.00000 324 8.1724 0.00000 325 8.1883 0.00000 326 8.2163 0.00000 327 8.2310 0.00000 328 8.3025 0.00000 329 8.3569 0.00000 330 8.3832 0.00000 331 8.3960 0.00000 332 8.4336 0.00000 333 8.4754 0.00000 334 8.5176 0.00000 335 8.5232 0.00000 336 8.5638 0.00000 337 8.6019 0.00000 338 8.6090 0.00000 339 8.6193 0.00000 340 8.6263 0.00000 341 8.6864 0.00000 342 8.7055 0.00000 343 8.7116 0.00000 344 8.8052 0.00000 345 8.8094 0.00000 346 8.9031 0.00000 347 8.9254 0.00000 348 8.9475 0.00000 349 8.9865 0.00000 350 8.9947 0.00000 351 9.0139 0.00000 352 9.0199 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.709 0.090 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.090 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.797 -0.000 0.000 -16.549 -0.000 0.000 -0.001 -0.001 -0.000 -16.799 0.000 -0.000 -16.551 0.000 -0.001 -0.001 0.000 0.000 -16.798 0.000 0.000 -16.550 -0.000 -0.000 -16.549 -0.000 0.000 -16.297 -0.000 0.000 -0.001 -0.001 -0.000 -16.551 0.000 -0.000 -16.299 0.000 -0.001 -0.001 0.000 0.000 -16.550 0.000 0.000 -16.298 0.000 0.000 -0.002 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.013 -0.021 0.000 0.014 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.073 0.008 0.000 -0.064 0.003 0.000 0.000 -0.001 -0.002 0.001 0.000 0.000 3.182 0.000 0.000 -1.182 0.000 0.000 0.030 0.007 0.000 0.000 0.000 -0.013 0.073 0.000 3.050 -0.050 0.000 -1.078 0.049 0.000 0.000 0.030 -0.013 -0.005 -0.021 0.008 0.000 -0.050 3.230 0.000 0.049 -1.236 0.000 0.000 -0.016 -0.010 -0.010 0.000 0.000 -1.182 0.000 0.000 1.195 0.000 0.000 -0.024 -0.006 0.000 0.000 0.000 0.014 -0.064 0.000 -1.078 0.049 0.000 1.116 -0.048 0.000 0.000 -0.024 0.013 0.005 0.021 0.003 0.000 0.049 -1.236 0.000 -0.048 1.254 0.000 0.000 0.012 0.009 0.010 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 -0.006 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.030 -0.016 0.000 -0.024 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.005 0.010 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2907703 Edisp (eV): -12.29873 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.70772 1126.70772 1126.70772 Ewald -5134.99382 -8211.00427 -7140.88981 0.00000 -0.00013 375.74828 Hartree 6063.03474 3987.37215 4417.10410 -0.00000 -0.00001 261.64241 E(xc) -2508.39811 -2513.18648 -2509.50378 0.00003 0.00000 1.11149 Local -9180.34387 -4251.43829 -5533.38786 0.00027 0.00003 -620.09006 n-local -683.58498 -692.94896 -683.23028 0.00271 -0.00302 -2.33937 augment 156.66784 170.63198 155.66196 -0.00043 -0.00004 -0.43674 Kinetic 10174.76169 10398.56401 10181.02789 0.06539 -0.00086 -16.18935 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.01055 -15.01501 -13.67281 0.00000 -0.00000 0.43057 ------------------------------------------------------------------------------------- Total -0.15934 -0.31715 -0.18288 0.00000 0.00000 -0.12276 in kB -0.16658 -0.33156 -0.19118 0.00000 0.00000 -0.12834 external pressure = -0.23 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.55 direct lattice vectors reciprocal lattice vectors 19.912744866 0.000000000 -0.211475068 0.050270419 -0.062217262 0.004832850 9.956372433 8.036354862 -0.105737534 0.000000000 0.124434525 0.000000000 -0.921633098 0.000000000 9.586658924 0.001108931 0.000000000 0.104418237 length of vectors 19.913867776 12.795449657 9.630858575 0.080134008 0.124434525 0.104424126 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 -.926E-06 0.541E+02 0.126E+03 -.103E-04 -.545E+02 0.463E+00 0.000E+00 0.391E+00 0.534E-03 0.603E-07 -.531E-03 0.127E+03 0.926E-06 -.541E+02 -.126E+03 0.103E-04 0.545E+02 -.463E+00 0.000E+00 -.391E+00 -.534E-03 -.604E-07 0.531E-03 -.140E+03 -.156E-05 0.594E+02 0.139E+03 0.195E-04 -.597E+02 0.615E+00 0.847E-21 0.289E+00 -.642E-05 -.828E-07 0.130E-02 0.140E+03 0.156E-05 -.594E+02 -.139E+03 -.195E-04 0.597E+02 -.615E+00 -.847E-21 -.289E+00 0.642E-05 0.828E-07 -.130E-02 -.358E+02 -.745E+02 -.640E+02 0.352E+02 0.739E+02 0.645E+02 0.540E+00 0.542E+00 -.407E+00 -.599E-03 0.645E-03 -.244E-02 0.358E+02 -.745E+02 0.640E+02 -.352E+02 0.739E+02 -.645E+02 -.540E+00 0.542E+00 0.407E+00 0.599E-03 0.645E-03 0.244E-02 0.358E+02 0.745E+02 0.640E+02 -.352E+02 -.739E+02 -.645E+02 -.540E+00 -.542E+00 0.407E+00 0.599E-03 -.645E-03 0.244E-02 -.358E+02 0.745E+02 -.640E+02 0.352E+02 -.739E+02 0.645E+02 0.540E+00 -.542E+00 -.407E+00 -.599E-03 -.645E-03 -.244E-02 -.815E-12 0.111E-13 -.220E-11 -.460E-13 -.611E-13 -.740E-13 -.246E-24 0.000E+00 0.000E+00 0.381E-12 0.838E-12 -.103E-11 0.249E-13 -.390E-13 0.261E-13 0.154E-13 0.239E-13 0.231E-13 -.646E-26 0.000E+00 0.000E+00 -.263E-12 -.110E-11 0.372E-12 -.378E-13 0.454E-14 -.196E-13 0.359E-13 -.584E-13 0.575E-13 -.414E-24 0.000E+00 -.827E-24 0.106E-11 0.191E-11 -.206E-11 0.104E-11 0.312E-11 0.227E-11 0.351E-13 0.333E-13 0.187E-14 0.362E-24 0.000E+00 0.000E+00 -.911E-12 -.428E-12 -.549E-12 -.106E+01 0.779E+00 0.188E+01 0.106E+01 -.613E+00 -.224E+01 -.588E-02 -.148E+00 0.340E+00 0.114E-03 -.161E-03 0.549E-03 0.106E+01 0.779E+00 -.188E+01 -.106E+01 -.613E+00 0.224E+01 0.588E-02 -.148E+00 -.340E+00 -.115E-03 -.161E-03 -.549E-03 0.106E+01 -.779E+00 -.188E+01 -.106E+01 0.613E+00 0.224E+01 0.588E-02 0.148E+00 -.340E+00 -.114E-03 0.161E-03 -.549E-03 -.106E+01 -.779E+00 0.188E+01 0.106E+01 0.613E+00 -.224E+01 -.588E-02 0.148E+00 0.340E+00 0.115E-03 0.161E-03 0.549E-03 -.548E+02 0.470E+01 -.582E+01 0.539E+02 -.665E+01 0.639E+01 0.930E+00 0.198E+01 -.581E+00 -.122E-02 -.131E-02 -.124E-02 0.548E+02 0.470E+01 0.582E+01 -.539E+02 -.665E+01 -.639E+01 -.930E+00 0.198E+01 0.581E+00 0.122E-02 -.131E-02 0.124E-02 0.548E+02 -.470E+01 0.582E+01 -.539E+02 0.665E+01 -.639E+01 -.930E+00 -.198E+01 0.581E+00 0.122E-02 0.131E-02 0.124E-02 -.548E+02 -.470E+01 -.582E+01 0.539E+02 0.665E+01 0.639E+01 0.930E+00 -.198E+01 -.581E+00 -.122E-02 0.131E-02 -.124E-02 0.519E+02 -.399E+01 0.121E+02 -.545E+02 0.546E+01 -.120E+02 0.249E+01 -.146E+01 -.698E-01 -.842E-04 0.909E-03 -.175E-02 -.519E+02 -.399E+01 -.121E+02 0.545E+02 0.546E+01 0.120E+02 -.249E+01 -.146E+01 0.698E-01 0.841E-04 0.909E-03 0.175E-02 -.519E+02 0.399E+01 -.121E+02 0.545E+02 -.546E+01 0.120E+02 -.249E+01 0.146E+01 0.698E-01 0.842E-04 -.909E-03 0.175E-02 0.519E+02 0.399E+01 0.121E+02 -.545E+02 -.546E+01 -.120E+02 0.249E+01 0.146E+01 -.698E-01 -.841E-04 -.909E-03 -.175E-02 0.131E+02 0.844E-07 -.558E+02 -.135E+02 0.104E-04 0.561E+02 0.383E+00 0.000E+00 -.242E+00 -.147E-02 -.547E-07 0.386E-02 -.131E+02 -.844E-07 0.558E+02 0.135E+02 -.104E-04 -.561E+02 -.383E+00 0.000E+00 0.242E+00 0.147E-02 0.547E-07 -.386E-02 0.363E+02 0.413E-06 0.759E+02 -.369E+02 0.784E-05 -.763E+02 0.622E+00 0.000E+00 0.441E+00 -.305E-02 -.772E-07 0.924E-03 -.363E+02 -.413E-06 -.759E+02 0.369E+02 -.784E-05 0.763E+02 -.622E+00 0.000E+00 -.441E+00 0.305E-02 0.772E-07 -.924E-03 0.208E+02 -.818E+02 0.314E+02 -.210E+02 0.820E+02 -.319E+02 0.229E+00 -.171E+00 0.387E+00 -.107E-02 0.118E-02 -.106E-02 -.208E+02 -.818E+02 -.314E+02 0.210E+02 0.820E+02 0.319E+02 -.229E+00 -.171E+00 -.387E+00 0.107E-02 0.118E-02 0.106E-02 -.208E+02 0.818E+02 -.314E+02 0.210E+02 -.820E+02 0.319E+02 -.229E+00 0.171E+00 -.387E+00 0.107E-02 -.118E-02 0.106E-02 0.208E+02 0.818E+02 0.314E+02 -.210E+02 -.820E+02 -.319E+02 0.229E+00 0.171E+00 0.387E+00 -.107E-02 -.118E-02 -.106E-02 0.242E+02 -.227E+03 0.100E+03 -.342E+02 0.263E+03 -.120E+03 0.101E+02 -.353E+02 0.202E+02 -.432E-03 0.111E-02 0.248E-03 -.242E+02 -.227E+03 -.100E+03 0.342E+02 0.263E+03 0.120E+03 -.101E+02 -.353E+02 -.202E+02 0.432E-03 0.111E-02 -.248E-03 -.242E+02 0.227E+03 -.100E+03 0.342E+02 -.263E+03 0.120E+03 -.101E+02 0.353E+02 -.202E+02 0.432E-03 -.111E-02 -.248E-03 0.242E+02 0.227E+03 0.100E+03 -.342E+02 -.263E+03 -.120E+03 0.101E+02 0.353E+02 0.202E+02 -.432E-03 -.111E-02 0.248E-03 0.103E+02 0.236E+03 0.113E+03 -.191E+02 -.272E+03 -.135E+03 0.891E+01 0.359E+02 0.222E+02 -.850E-03 -.998E-03 0.245E-02 -.103E+02 0.236E+03 -.113E+03 0.191E+02 -.272E+03 0.135E+03 -.891E+01 0.359E+02 -.222E+02 0.849E-03 -.998E-03 -.245E-02 -.103E+02 -.236E+03 -.113E+03 0.191E+02 0.272E+03 0.135E+03 -.891E+01 -.359E+02 -.222E+02 0.850E-03 0.998E-03 -.245E-02 0.103E+02 -.236E+03 0.113E+03 -.191E+02 0.272E+03 -.135E+03 0.891E+01 -.359E+02 0.222E+02 -.849E-03 0.998E-03 0.245E-02 0.347E+02 0.141E+02 -.236E+03 -.488E+02 -.160E+02 0.277E+03 0.142E+02 0.188E+01 -.411E+02 -.654E-04 -.543E-03 -.293E-02 -.347E+02 0.141E+02 0.236E+03 0.488E+02 -.160E+02 -.277E+03 -.142E+02 0.188E+01 0.411E+02 0.653E-04 -.543E-03 0.293E-02 -.347E+02 -.141E+02 0.236E+03 0.488E+02 0.160E+02 -.277E+03 -.142E+02 -.188E+01 0.411E+02 0.654E-04 0.543E-03 0.293E-02 0.347E+02 -.141E+02 -.236E+03 -.488E+02 0.160E+02 0.277E+03 0.142E+02 -.188E+01 -.411E+02 -.653E-04 0.543E-03 -.293E-02 -.127E+02 -.204E+03 0.987E+02 0.441E+01 0.238E+03 -.115E+03 0.837E+01 -.340E+02 0.163E+02 -.401E-03 -.866E-03 0.403E-03 0.127E+02 -.204E+03 -.987E+02 -.441E+01 0.238E+03 0.115E+03 -.837E+01 -.340E+02 -.163E+02 0.401E-03 -.866E-03 -.404E-03 0.127E+02 0.204E+03 -.987E+02 -.441E+01 -.238E+03 0.115E+03 -.837E+01 0.340E+02 -.163E+02 0.401E-03 0.866E-03 -.403E-03 -.127E+02 0.204E+03 0.987E+02 0.441E+01 -.238E+03 -.115E+03 0.837E+01 0.340E+02 0.163E+02 -.401E-03 0.866E-03 0.404E-03 0.746E+01 0.196E+03 0.103E+03 -.178E+02 -.228E+03 -.119E+03 0.105E+02 0.323E+02 0.162E+02 -.307E-03 -.280E-03 0.100E-02 -.746E+01 0.196E+03 -.103E+03 0.178E+02 -.228E+03 0.119E+03 -.105E+02 0.323E+02 -.162E+02 0.307E-03 -.280E-03 -.100E-02 -.746E+01 -.196E+03 -.103E+03 0.178E+02 0.228E+03 0.119E+03 -.105E+02 -.323E+02 -.162E+02 0.307E-03 0.280E-03 -.100E-02 0.746E+01 -.196E+03 0.103E+03 -.178E+02 0.228E+03 -.119E+03 0.105E+02 -.323E+02 0.162E+02 -.307E-03 0.280E-03 0.100E-02 0.254E+02 -.124E+02 -.224E+03 -.379E+02 0.141E+02 0.263E+03 0.125E+02 -.165E+01 -.388E+02 0.106E-02 -.157E-03 0.454E-03 -.254E+02 -.124E+02 0.224E+03 0.379E+02 0.141E+02 -.263E+03 -.125E+02 -.165E+01 0.388E+02 -.106E-02 -.157E-03 -.454E-03 -.254E+02 0.124E+02 0.224E+03 0.379E+02 -.141E+02 -.263E+03 -.125E+02 0.165E+01 0.388E+02 -.106E-02 0.157E-03 -.454E-03 0.254E+02 0.124E+02 -.224E+03 -.379E+02 -.141E+02 0.263E+03 0.125E+02 0.165E+01 -.388E+02 0.106E-02 0.157E-03 0.454E-03 -.248E+03 -.462E+02 -.123E+02 0.288E+03 0.525E+02 0.161E+02 -.404E+02 -.630E+01 -.381E+01 -.908E-03 -.769E-03 -.430E-03 0.248E+03 -.462E+02 0.123E+02 -.288E+03 0.525E+02 -.161E+02 0.404E+02 -.630E+01 0.381E+01 0.908E-03 -.769E-03 0.430E-03 0.248E+03 0.462E+02 0.123E+02 -.288E+03 -.525E+02 -.161E+02 0.404E+02 0.630E+01 0.381E+01 0.908E-03 0.769E-03 0.430E-03 -.248E+03 0.462E+02 -.123E+02 0.288E+03 -.525E+02 0.161E+02 -.404E+02 0.630E+01 -.381E+01 -.908E-03 0.769E-03 -.430E-03 -.279E+03 0.167E+02 -.228E+01 0.326E+03 -.183E+02 0.331E+01 -.469E+02 0.157E+01 -.107E+01 -.211E-03 0.532E-03 0.159E-02 0.279E+03 0.167E+02 0.228E+01 -.326E+03 -.183E+02 -.331E+01 0.469E+02 0.157E+01 0.107E+01 0.211E-03 0.532E-03 -.159E-02 0.279E+03 -.167E+02 0.228E+01 -.326E+03 0.183E+02 -.331E+01 0.469E+02 -.157E+01 0.107E+01 0.211E-03 -.532E-03 -.159E-02 -.279E+03 -.167E+02 -.228E+01 0.326E+03 0.183E+02 0.331E+01 -.469E+02 -.157E+01 -.107E+01 -.211E-03 -.532E-03 0.159E-02 -.124E+02 0.127E-05 -.123E+03 -.157E+01 0.205E-05 0.909E+02 0.140E+02 0.000E+00 0.325E+02 -.502E-02 0.127E-06 0.538E-02 0.124E+02 -.127E-05 0.123E+03 0.157E+01 -.205E-05 -.909E+02 -.140E+02 0.000E+00 -.325E+02 0.502E-02 -.127E-06 -.538E-02 0.481E+00 0.318E-05 -.111E+03 -.470E+01 -.402E-06 0.777E+02 0.421E+01 0.000E+00 0.329E+02 0.928E-03 0.935E-08 -.101E-02 -.481E+00 -.318E-05 0.111E+03 0.470E+01 0.402E-06 -.777E+02 -.421E+01 0.000E+00 -.329E+02 -.928E-03 -.934E-08 0.101E-02 0.271E+02 0.528E+02 -.739E+00 -.319E+02 -.210E+02 -.963E+01 0.483E+01 -.319E+02 0.104E+02 -.932E-03 0.265E-03 -.143E-02 -.271E+02 0.528E+02 0.739E+00 0.319E+02 -.210E+02 0.963E+01 -.483E+01 -.319E+02 -.104E+02 0.932E-03 0.265E-03 0.143E-02 -.271E+02 -.528E+02 0.739E+00 0.319E+02 0.210E+02 0.963E+01 -.483E+01 0.319E+02 -.104E+02 0.932E-03 -.265E-03 0.143E-02 0.271E+02 -.528E+02 -.739E+00 -.319E+02 0.210E+02 -.963E+01 0.483E+01 0.319E+02 0.104E+02 -.932E-03 -.265E-03 -.143E-02 0.189E+02 -.106E+03 0.157E+03 -.535E+02 0.993E+02 -.176E+03 0.346E+02 0.686E+01 0.189E+02 0.217E-03 -.484E-03 -.100E-02 -.189E+02 -.106E+03 -.157E+03 0.535E+02 0.993E+02 0.176E+03 -.346E+02 0.686E+01 -.189E+02 -.217E-03 -.484E-03 0.100E-02 -.189E+02 0.106E+03 -.157E+03 0.535E+02 -.993E+02 0.176E+03 -.346E+02 -.686E+01 -.189E+02 -.217E-03 0.484E-03 0.100E-02 0.189E+02 0.106E+03 0.157E+03 -.535E+02 -.993E+02 -.176E+03 0.346E+02 -.686E+01 0.189E+02 0.217E-03 0.484E-03 -.100E-02 0.233E+02 0.105E+03 0.116E+03 -.605E+02 -.931E+02 -.119E+03 0.372E+02 -.117E+02 0.287E+01 0.128E-02 0.898E-03 -.770E-02 -.233E+02 0.105E+03 -.116E+03 0.605E+02 -.931E+02 0.119E+03 -.372E+02 -.117E+02 -.287E+01 -.128E-02 0.898E-03 0.770E-02 -.233E+02 -.105E+03 -.116E+03 0.605E+02 0.931E+02 0.119E+03 -.372E+02 0.117E+02 -.287E+01 -.128E-02 -.898E-03 0.770E-02 0.233E+02 -.105E+03 0.116E+03 -.605E+02 0.931E+02 -.119E+03 0.372E+02 0.117E+02 0.287E+01 0.128E-02 -.898E-03 -.770E-02 -.164E+02 0.357E+02 -.285E+02 0.379E+02 -.137E+02 0.415E+02 -.215E+02 -.220E+02 -.130E+02 -.744E-03 -.678E-03 0.142E-02 0.164E+02 0.357E+02 0.285E+02 -.379E+02 -.137E+02 -.415E+02 0.215E+02 -.220E+02 0.130E+02 0.744E-03 -.678E-03 -.142E-02 0.164E+02 -.357E+02 0.285E+02 -.379E+02 0.137E+02 -.415E+02 0.215E+02 0.220E+02 0.130E+02 0.744E-03 0.678E-03 -.142E-02 -.164E+02 -.357E+02 -.285E+02 0.379E+02 0.137E+02 0.415E+02 -.215E+02 0.220E+02 -.130E+02 -.744E-03 0.678E-03 0.142E-02 0.329E+02 -.408E-05 -.526E+02 -.613E+02 -.128E-05 0.295E+02 0.284E+02 0.000E+00 0.230E+02 0.132E-02 0.175E-07 -.341E-02 -.329E+02 0.408E-05 0.526E+02 0.613E+02 0.128E-05 -.295E+02 -.284E+02 0.000E+00 -.230E+02 -.132E-02 -.175E-07 0.341E-02 -.736E+02 0.195E-05 -.375E+02 0.816E+02 0.390E-07 0.390E+02 -.790E+01 0.000E+00 -.146E+01 -.105E-04 -.117E-07 0.558E-03 0.736E+02 -.195E-05 0.375E+02 -.816E+02 -.390E-07 -.390E+02 0.790E+01 0.000E+00 0.146E+01 0.105E-04 0.117E-07 -.558E-03 0.314E+02 -.352E-06 -.941E+02 -.354E+02 0.457E-06 0.102E+03 0.404E+01 0.000E+00 -.746E+01 0.695E-04 0.383E-08 0.228E-03 -.314E+02 0.352E-06 0.941E+02 0.354E+02 -.457E-06 -.102E+03 -.404E+01 0.000E+00 0.746E+01 -.695E-04 -.383E-08 -.228E-03 -.532E+02 -.180E-06 -.392E+02 0.600E+02 0.362E-07 0.420E+02 -.678E+01 0.000E+00 -.281E+01 0.824E-05 0.329E-08 -.547E-04 0.532E+02 0.180E-06 0.392E+02 -.600E+02 -.362E-07 -.420E+02 0.678E+01 0.000E+00 0.281E+01 -.824E-05 -.329E-08 0.547E-04 0.481E+02 0.430E-08 -.900E+02 -.533E+02 0.150E-06 0.967E+02 0.519E+01 0.000E+00 -.666E+01 0.416E-04 0.284E-08 -.419E-04 -.481E+02 -.430E-08 0.900E+02 0.533E+02 -.150E-06 -.967E+02 -.519E+01 0.000E+00 0.666E+01 -.416E-04 -.284E-08 0.419E-04 -.359E+02 0.270E+02 -.492E+02 0.403E+02 -.289E+02 0.544E+02 -.439E+01 0.189E+01 -.520E+01 -.110E-04 0.103E-04 -.136E-03 0.359E+02 0.270E+02 0.492E+02 -.403E+02 -.289E+02 -.544E+02 0.439E+01 0.189E+01 0.520E+01 0.110E-04 0.103E-04 0.136E-03 0.359E+02 -.270E+02 0.492E+02 -.403E+02 0.289E+02 -.544E+02 0.439E+01 -.189E+01 0.520E+01 0.110E-04 -.103E-04 0.136E-03 -.359E+02 -.270E+02 -.492E+02 0.403E+02 0.289E+02 0.544E+02 -.439E+01 -.189E+01 -.520E+01 -.110E-04 -.103E-04 -.136E-03 0.417E+02 0.656E+02 0.189E+02 -.459E+02 -.717E+02 -.207E+02 0.419E+01 0.615E+01 0.179E+01 -.368E-03 -.134E-03 -.333E-03 -.417E+02 0.656E+02 -.189E+02 0.459E+02 -.717E+02 0.207E+02 -.419E+01 0.615E+01 -.179E+01 0.369E-03 -.134E-03 0.333E-03 -.417E+02 -.656E+02 -.189E+02 0.459E+02 0.717E+02 0.207E+02 -.419E+01 -.615E+01 -.179E+01 0.368E-03 0.134E-03 0.333E-03 0.417E+02 -.656E+02 0.189E+02 -.459E+02 0.717E+02 -.207E+02 0.419E+01 -.615E+01 0.179E+01 -.369E-03 0.134E-03 -.333E-03 -.630E+02 -.189E+02 0.459E+02 0.700E+02 0.187E+02 -.494E+02 -.700E+01 0.278E+00 0.347E+01 -.122E-03 -.592E-04 0.680E-04 0.630E+02 -.189E+02 -.459E+02 -.700E+02 0.187E+02 0.494E+02 0.700E+01 0.278E+00 -.347E+01 0.122E-03 -.593E-04 -.680E-04 0.630E+02 0.189E+02 -.459E+02 -.700E+02 -.187E+02 0.494E+02 0.700E+01 -.278E+00 -.347E+01 0.122E-03 0.592E-04 -.680E-04 -.630E+02 0.189E+02 0.459E+02 0.700E+02 -.187E+02 -.494E+02 -.700E+01 -.278E+00 0.347E+01 -.122E-03 0.593E-04 0.680E-04 -.176E+02 -.454E+02 -.242E+02 0.188E+02 0.489E+02 0.312E+02 -.113E+01 -.354E+01 -.693E+01 -.369E-06 -.142E-03 0.436E-04 0.176E+02 -.454E+02 0.242E+02 -.188E+02 0.489E+02 -.312E+02 0.113E+01 -.354E+01 0.693E+01 0.361E-06 -.142E-03 -.436E-04 0.176E+02 0.454E+02 0.242E+02 -.188E+02 -.489E+02 -.312E+02 0.113E+01 0.354E+01 0.693E+01 0.369E-06 0.142E-03 -.436E-04 -.176E+02 0.454E+02 -.242E+02 0.188E+02 -.489E+02 0.312E+02 -.113E+01 0.354E+01 -.693E+01 -.361E-06 0.142E-03 0.436E-04 -.524E+02 0.259E+02 0.660E+02 0.580E+02 -.261E+02 -.723E+02 -.556E+01 0.211E+00 0.629E+01 -.268E-03 -.188E-03 -.255E-03 0.524E+02 0.259E+02 -.660E+02 -.580E+02 -.261E+02 0.723E+02 0.556E+01 0.211E+00 -.629E+01 0.268E-03 -.188E-03 0.255E-03 0.524E+02 -.259E+02 -.660E+02 -.580E+02 0.261E+02 0.723E+02 0.556E+01 -.211E+00 -.629E+01 0.268E-03 0.188E-03 0.255E-03 -.524E+02 -.259E+02 0.660E+02 0.580E+02 0.261E+02 -.723E+02 -.556E+01 -.211E+00 0.629E+01 -.268E-03 0.188E-03 -.255E-03 -.324E+02 0.505E+02 -.234E+02 0.353E+02 -.545E+02 0.296E+02 -.284E+01 0.405E+01 -.628E+01 -.184E-04 -.217E-03 -.465E-03 0.324E+02 0.505E+02 0.234E+02 -.353E+02 -.545E+02 -.296E+02 0.284E+01 0.405E+01 0.628E+01 0.184E-04 -.217E-03 0.465E-03 0.324E+02 -.505E+02 0.234E+02 -.353E+02 0.545E+02 -.296E+02 0.284E+01 -.405E+01 0.628E+01 0.184E-04 0.217E-03 0.465E-03 -.324E+02 -.505E+02 -.234E+02 0.353E+02 0.545E+02 0.296E+02 -.284E+01 -.405E+01 -.628E+01 -.184E-04 0.217E-03 -.465E-03 -.260E+01 0.802E+02 -.297E+01 0.331E+01 -.879E+02 0.237E+01 -.736E+00 0.767E+01 0.592E+00 -.133E-03 0.513E-04 0.207E-03 0.260E+01 0.802E+02 0.297E+01 -.331E+01 -.879E+02 -.237E+01 0.736E+00 0.767E+01 -.592E+00 0.133E-03 0.513E-04 -.207E-03 0.260E+01 -.802E+02 0.297E+01 -.331E+01 0.879E+02 -.237E+01 0.736E+00 -.767E+01 -.592E+00 0.133E-03 -.513E-04 -.207E-03 -.260E+01 -.802E+02 -.297E+01 0.331E+01 0.879E+02 0.237E+01 -.736E+00 -.767E+01 0.592E+00 -.133E-03 -.513E-04 0.207E-03 0.467E+02 -.102E+02 0.216E+02 -.534E+02 0.120E+02 -.254E+02 0.676E+01 -.178E+01 0.384E+01 -.113E-04 -.121E-03 0.283E-03 -.467E+02 -.102E+02 -.216E+02 0.534E+02 0.120E+02 0.254E+02 -.676E+01 -.178E+01 -.384E+01 0.113E-04 -.121E-03 -.283E-03 -.467E+02 0.102E+02 -.216E+02 0.534E+02 -.120E+02 0.254E+02 -.676E+01 0.178E+01 -.384E+01 0.113E-04 0.121E-03 -.283E-03 0.467E+02 0.102E+02 0.216E+02 -.534E+02 -.120E+02 -.254E+02 0.676E+01 0.178E+01 0.384E+01 -.113E-04 0.121E-03 0.283E-03 -.597E+02 -.747E-06 0.157E+02 0.668E+02 -.130E-05 -.182E+02 -.709E+01 0.000E+00 0.247E+01 -.182E-03 0.952E-08 -.976E-04 0.597E+02 0.747E-06 -.157E+02 -.668E+02 0.130E-05 0.182E+02 0.709E+01 0.000E+00 -.247E+01 0.182E-03 -.952E-08 0.976E-04 0.131E+02 0.846E-07 -.803E+02 -.135E+02 -.121E-06 0.885E+02 0.407E+00 0.000E+00 -.815E+01 -.610E-05 0.678E-08 0.829E-04 -.131E+02 -.846E-07 0.803E+02 0.135E+02 0.121E-06 -.885E+02 -.407E+00 0.000E+00 0.815E+01 0.610E-05 -.678E-08 -.829E-04 ----------------------------------------------------------------------------------------------- -.519E-10 -.147E-09 -.556E-10 0.220E-12 0.307E-13 0.156E-12 -.639E-13 0.355E-14 -.107E-13 0.628E-11 0.546E-10 -.361E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43585 -0.00000 3.86912 0.007731 -0.000000 -0.000386 5.55526 -0.00000 5.50607 -0.007731 -0.000000 0.000386 2.94349 -0.00000 8.91443 -0.002726 -0.000000 0.002070 16.04762 -0.00000 0.46076 0.002726 -0.000000 -0.002070 23.02414 4.94010 7.81276 0.001987 0.000305 -0.003012 15.87972 4.94010 1.35095 -0.001987 0.000305 0.003012 5.92335 3.09625 1.45669 -0.001987 -0.000305 0.003012 13.06776 3.09625 7.91849 0.001987 -0.000305 -0.003012 9.49556 -0.00000 4.68759 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.51737 4.01818 4.74046 0.000000 -0.000000 -0.000000 14.47374 4.01818 4.63472 0.000000 -0.000000 -0.000000 19.71812 4.02050 2.15101 -0.003919 -0.005554 -0.013398 19.18574 4.02050 7.01270 0.003919 -0.005554 0.013398 9.22937 4.01585 7.11844 0.003919 0.005554 0.013398 9.76175 4.01585 2.25675 -0.003919 0.005554 -0.013398 21.34641 5.28157 4.73100 0.001150 0.016087 0.012082 17.55744 5.28157 4.43271 -0.001150 0.016087 -0.012082 7.60107 2.75478 4.53845 -0.001150 -0.016087 -0.012082 11.39004 2.75478 4.83673 0.001150 -0.016087 0.012082 17.05918 2.75532 9.27728 0.000205 0.008327 0.010334 21.84468 2.75532 -0.11357 -0.000205 0.008327 -0.010334 11.88830 5.28103 -0.00783 -0.000205 -0.008327 -0.010334 7.10281 5.28103 9.38301 0.000205 -0.008327 0.010334 3.89737 -0.00000 2.58082 0.000264 -0.000000 -0.002081 15.09374 -0.00000 6.79436 -0.000264 -0.000000 0.002081 2.27580 -0.00000 5.83068 0.003250 -0.000000 0.001392 16.71531 -0.00000 3.54450 -0.003250 -0.000000 -0.001392 23.43531 6.24556 1.02340 0.002826 -0.000988 -0.007985 15.46855 6.24556 8.14031 -0.002826 -0.000988 0.007985 5.51217 1.79080 8.24605 -0.002826 0.000988 0.007985 13.47894 1.79080 1.12914 0.002826 0.000988 -0.007985 20.45752 3.86620 8.60089 0.003299 -0.013033 -0.001105 18.44634 3.86620 0.56281 -0.003299 -0.013033 0.001105 8.48997 4.17016 0.66855 -0.003299 0.013033 0.001105 10.50114 4.17016 8.70663 0.003299 0.013033 -0.001105 20.93400 4.17358 3.84086 0.000439 -0.003764 -0.011637 17.96986 4.17358 5.32285 -0.000439 -0.003764 0.011637 8.01349 3.86278 5.42859 -0.000439 0.003764 0.011637 10.97763 3.86278 3.94660 0.000439 0.003764 -0.011637 20.76852 5.09662 6.07693 0.008690 0.003124 0.000230 18.13534 5.09662 3.08678 -0.008690 0.003124 -0.000230 8.17897 2.93974 3.19252 -0.008690 -0.003124 -0.000230 10.81214 2.93974 6.18266 0.008690 -0.003124 0.000230 20.90249 6.59667 4.14416 0.004271 -0.012969 -0.002443 18.00136 6.59667 5.01955 -0.004271 -0.012969 0.002443 8.04499 1.43968 5.12528 -0.004271 0.012969 0.002443 10.94612 1.43968 4.24990 0.004271 0.012969 -0.002443 20.40706 1.45341 8.90057 0.010012 0.001281 0.005875 18.49680 1.45341 0.26314 -0.010012 0.001281 -0.005875 8.54043 6.58295 0.36888 -0.010012 -0.001281 -0.005875 10.45068 6.58295 9.00631 0.010012 -0.001281 0.005875 21.30880 2.95812 1.26476 0.001452 0.003273 0.005002 17.59506 2.95812 7.89894 -0.001452 0.003273 -0.005002 7.63868 5.07823 8.00468 -0.001452 -0.003273 -0.005002 11.35243 5.07823 1.37050 0.001452 -0.003273 0.005002 22.83413 5.35033 4.82963 -0.017582 -0.003900 0.003399 16.06973 5.35033 4.33408 0.017582 -0.003900 -0.003399 6.11336 2.68602 4.43982 0.017582 0.003900 -0.003399 12.87775 2.68602 4.93536 -0.017582 0.003900 0.003399 3.40276 2.70195 0.11750 -0.019572 -0.001207 -0.002452 15.58835 2.70195 9.25768 0.019572 -0.001207 0.002452 25.54472 5.33440 9.15195 0.019572 0.001207 0.002452 13.35913 5.33440 0.01176 -0.019572 0.001207 -0.002452 0.71999 -0.00000 1.94591 0.006616 -0.000000 0.001064 18.27112 -0.00000 7.42928 -0.006616 -0.000000 -0.001064 10.02070 -0.00000 6.65179 -0.013650 -0.000000 0.007644 8.97041 -0.00000 2.72339 0.013650 -0.000000 -0.007644 3.66808 2.74843 6.13876 -0.003056 0.008941 -0.003897 15.32304 2.74843 3.23642 0.003056 0.008941 0.003897 25.27941 5.28793 3.13069 0.003056 -0.008941 0.003897 13.62445 5.28793 6.03302 -0.003056 -0.008941 -0.003897 20.44401 5.84724 1.50230 -0.016338 -0.010443 0.001125 18.45985 5.84724 7.66141 0.016338 -0.010443 -0.001125 8.50348 2.18912 7.76715 0.016338 0.010443 -0.001125 10.48763 2.18912 1.60804 -0.016338 0.010443 0.001125 19.86570 2.20815 6.23462 -0.012545 0.020667 0.011352 19.03816 2.20815 2.92909 0.012545 0.020667 -0.011352 9.08179 5.82820 3.03483 0.012545 -0.020667 -0.011352 9.90932 5.82820 6.34035 -0.012545 -0.020667 0.011352 3.61088 2.99841 3.20664 -0.010917 -0.002363 -0.002661 15.38023 2.99841 6.16855 0.010917 -0.002363 0.002661 25.33660 5.03794 6.06281 0.010917 0.002363 0.002661 13.56726 5.03794 3.10090 -0.010917 0.002363 -0.002661 12.30421 -0.00000 7.91292 0.014787 -0.000000 0.015932 6.68691 -0.00000 1.46227 -0.014787 -0.000000 -0.015932 1.68340 -0.00000 2.14076 0.006189 -0.000000 -0.003388 17.30772 -0.00000 7.23442 -0.006189 -0.000000 0.003388 0.26841 -0.00000 2.80599 -0.005213 -0.000000 0.003004 18.72270 -0.00000 6.56919 0.005213 -0.000000 -0.003004 10.93859 -0.00000 7.04836 0.000695 -0.000000 -0.022546 8.05252 -0.00000 2.32683 -0.000695 -0.000000 0.022546 9.42757 -0.00000 7.42145 0.000000 -0.000000 -0.004920 9.56354 -0.00000 1.95373 -0.000000 -0.000000 0.004920 4.28810 2.45712 6.87524 0.001080 -0.009164 -0.001971 14.70301 2.45712 2.49994 -0.001080 -0.009164 0.001971 24.65938 5.57923 2.39421 -0.001080 0.009164 0.001971 14.24447 5.57923 6.76950 0.001080 0.009164 -0.001971 3.13859 1.93985 5.91548 -0.001349 -0.009218 0.001403 15.85252 1.93985 3.45970 0.001349 -0.009218 -0.001403 25.80889 6.09651 3.35396 0.001349 0.009218 -0.001403 13.09497 6.09651 5.80975 -0.001349 0.009218 0.001403 21.34108 5.81500 1.08599 0.004435 0.002235 -0.005571 17.56278 5.81500 8.07772 -0.004435 0.002235 0.005571 7.60641 2.22136 8.18346 -0.004435 -0.002235 0.005571 11.38470 2.22136 1.19172 0.004435 -0.002235 -0.005571 20.60890 6.28860 2.37111 0.006641 0.005287 -0.004481 18.29496 6.28860 6.79260 -0.006641 0.005287 0.004481 8.33859 1.74776 6.89834 -0.006641 -0.005287 0.004481 10.65252 1.74776 2.47685 0.006641 -0.005287 -0.004481 20.52865 2.17947 5.52102 0.005137 0.000886 -0.015558 18.37520 2.17947 3.64269 -0.005137 0.000886 0.015558 8.41883 5.85688 3.74843 -0.005137 -0.000886 0.015558 10.57228 5.85688 5.62676 0.005137 -0.000886 -0.015558 20.24011 1.70795 6.99775 0.000845 0.001039 -0.013440 18.66375 1.70795 2.16596 -0.000845 0.001039 0.013440 8.70737 6.32841 2.27169 -0.000845 -0.001039 0.013440 10.28374 6.32841 7.10349 0.000845 -0.001039 -0.013440 3.69647 2.01587 3.12489 0.002379 -0.000916 0.003149 15.29464 2.01587 6.25030 -0.002379 -0.000916 -0.003149 25.25101 6.02048 6.14456 -0.002379 0.000916 -0.003149 13.65284 6.02048 3.01915 0.002379 0.000916 0.003149 22.68461 3.20650 2.51825 0.007525 0.006193 0.003043 16.21925 3.20650 6.64545 -0.007525 0.006193 -0.003043 6.26288 4.82986 6.75119 -0.007525 -0.006193 -0.003043 12.72824 4.82986 2.62399 0.007525 -0.006193 0.003043 13.25084 -0.00000 7.61539 0.013704 -0.000000 -0.029021 5.74028 -0.00000 1.75979 -0.013704 -0.000000 0.029021 12.28278 -0.00000 8.89326 -0.014193 -0.000000 0.016007 6.70833 -0.00000 0.48193 0.014193 -0.000000 -0.016007 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8554813620 eV energy without entropy= -689.8554813620 energy(sigma->0) = -689.85548136 d Force = 0.5158822E-03[ 0.316E-03, 0.716E-03] d Energy = 0.5371907E-03-0.213E-04 d Force = 0.2170985E+00[ 0.213E+00, 0.221E+00] d Ewald = 0.1872738E+00 0.298E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4396322E-02 (-0.1902232E+00) number of electron 559.9999999 magnetization augmentation part 35.0819181 magnetization free energy = -0.677552352579E+03 energy without entropy= -0.677552352579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.3845601E-02 (-0.4338117E-02) number of electron 559.9999999 magnetization augmentation part 35.0803341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9258 0.9258 free energy = -0.677556198180E+03 energy without entropy= -0.677556198180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2730711E-03 (-0.8123087E-04) number of electron 559.9999999 magnetization augmentation part 35.0809448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 1.0648 1.7709 free energy = -0.677555925108E+03 energy without entropy= -0.677555925108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8550608E-04 (-0.6196546E-04) number of electron 559.9999999 magnetization augmentation part 35.0813761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.1022 0.9926 1.0350 free energy = -0.677555839602E+03 energy without entropy= -0.677555839602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1119479E-05 (-0.9217004E-05) number of electron 559.9999999 magnetization augmentation part 35.0813761 magnetization free energy = -0.677555840722E+03 energy without entropy= -0.677555840722E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5364 2 -35.5364 3 -35.1525 4 -35.1525 5 -35.0884 6 -35.0884 7 -35.0884 8 -35.0884 9 -39.1744 10 -39.2063 11 -39.0912 12 -39.0912 13 -39.0858 14 -39.0858 15 -39.0858 16 -39.0858 17 -95.1641 18 -95.1641 19 -95.1641 20 -95.1641 21 -94.8682 22 -94.8682 23 -94.8682 24 -94.8682 25 -93.8920 26 -93.8920 27 -93.3514 28 -93.3514 29 -93.2649 30 -93.2649 31 -93.2649 32 -93.2649 33 -74.4291 34 -74.4291 35 -74.4291 36 -74.4291 37 -74.6730 38 -74.6730 39 -74.6730 40 -74.6730 41 -74.6444 42 -74.6444 43 -74.6444 44 -74.6444 45 -74.8417 46 -74.8417 47 -74.8417 48 -74.8417 49 -74.5964 50 -74.5964 51 -74.5964 52 -74.5964 53 -74.5383 54 -74.5383 55 -74.5383 56 -74.5383 57 -74.7312 58 -74.7312 59 -74.7312 60 -74.7312 61 -74.1936 62 -74.1936 63 -74.1936 64 -74.1936 65 -75.2523 66 -75.2523 67 -74.9232 68 -74.9232 69 -75.1317 70 -75.1317 71 -75.1317 72 -75.1317 73 -74.8746 74 -74.8746 75 -74.8746 76 -74.8746 77 -75.3790 78 -75.3790 79 -75.3790 80 -75.3790 81 -75.1636 82 -75.1636 83 -75.1636 84 -75.1636 85 -75.1210 86 -75.1210 87 -38.7827 88 -38.7827 89 -39.1565 90 -39.1565 91 -38.0686 92 -38.0686 93 -38.9959 94 -38.9959 95 -38.2601 96 -38.2600 97 -38.2601 98 -38.2600 99 -38.5957 100 -38.5957 101 -38.5957 102 -38.5957 103 -38.2640 104 -38.2640 105 -38.2640 106 -38.2640 107 -38.5137 108 -38.5137 109 -38.5137 110 -38.5137 111 -39.1349 112 -39.1349 113 -39.1349 114 -39.1349 115 -38.8373 116 -38.8374 117 -38.8373 118 -38.8374 119 -38.6426 120 -38.6427 121 -38.6426 122 -38.6427 123 -38.5173 124 -38.5173 125 -38.5173 126 -38.5173 127 -38.6185 128 -38.6185 129 -38.7900 130 -38.7900 E-fermi : -0.2872 XC(G=0): -8.5156 alpha+bet : -7.6872 Fermi energy: -0.2871636611 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2525 2.00000 2 -28.2525 2.00000 3 -27.8868 2.00000 4 -27.8867 2.00000 5 -27.8169 2.00000 6 -27.8169 2.00000 7 -27.8110 2.00000 8 -27.8110 2.00000 9 -23.5879 2.00000 10 -23.5794 2.00000 11 -23.5214 2.00000 12 -23.5186 2.00000 13 -23.2639 2.00000 14 -23.2584 2.00000 15 -23.2044 2.00000 16 -23.2000 2.00000 17 -20.1392 2.00000 18 -20.1132 2.00000 19 -20.0804 2.00000 20 -20.0550 2.00000 21 -19.9702 2.00000 22 -19.9510 2.00000 23 -19.9276 2.00000 24 -19.9233 2.00000 25 -19.8940 2.00000 26 -19.8736 2.00000 27 -19.8347 2.00000 28 -19.8329 2.00000 29 -19.7344 2.00000 30 -19.7303 2.00000 31 -19.7131 2.00000 32 -19.7004 2.00000 33 -19.6980 2.00000 34 -19.6828 2.00000 35 -19.6722 2.00000 36 -19.6609 2.00000 37 -19.4506 2.00000 38 -19.4136 2.00000 39 -19.4049 2.00000 40 -19.3931 2.00000 41 -19.3596 2.00000 42 -19.3583 2.00000 43 -19.3266 2.00000 44 -19.3215 2.00000 45 -19.3123 2.00000 46 -19.3062 2.00000 47 -19.2515 2.00000 48 -19.2383 2.00000 49 -19.2154 2.00000 50 -19.1757 2.00000 51 -19.1139 2.00000 52 -19.1028 2.00000 53 -19.0976 2.00000 54 -19.0791 2.00000 55 -19.0295 2.00000 56 -19.0287 2.00000 57 -19.0200 2.00000 58 -19.0038 2.00000 59 -18.9708 2.00000 60 -18.9488 2.00000 61 -18.9132 2.00000 62 -18.8884 2.00000 63 -13.5407 2.00000 64 -13.5394 2.00000 65 -13.0120 2.00000 66 -13.0071 2.00000 67 -12.9319 2.00000 68 -12.9298 2.00000 69 -12.8772 2.00000 70 -12.8744 2.00000 71 -11.7529 2.00000 72 -11.7517 2.00000 73 -11.7516 2.00000 74 -11.7511 2.00000 75 -11.7270 2.00000 76 -11.7268 2.00000 77 -11.4231 2.00000 78 -11.4168 2.00000 79 -11.3997 2.00000 80 -11.3948 2.00000 81 -11.3878 2.00000 82 -11.3877 2.00000 83 -11.3790 2.00000 84 -11.3743 2.00000 85 -11.3561 2.00000 86 -11.3553 2.00000 87 -11.3301 2.00000 88 -11.3257 2.00000 89 -11.3038 2.00000 90 -11.3009 2.00000 91 -11.3009 2.00000 92 -11.2984 2.00000 93 -11.2895 2.00000 94 -11.2869 2.00000 95 -9.6256 2.00000 96 -9.4574 2.00000 97 -9.4167 2.00000 98 -9.2531 2.00000 99 -9.2525 2.00000 100 -9.0199 2.00000 101 -9.0102 2.00000 102 -8.8617 2.00000 103 -8.1849 2.00000 104 -8.0541 2.00000 105 -7.9760 2.00000 106 -7.8983 2.00000 107 -7.8963 2.00000 108 -7.8653 2.00000 109 -7.8093 2.00000 110 -7.7834 2.00000 111 -7.7823 2.00000 112 -7.6931 2.00000 113 -7.6785 2.00000 114 -7.6493 2.00000 115 -7.6262 2.00000 116 -7.6210 2.00000 117 -7.5623 2.00000 118 -7.5370 2.00000 119 -7.4900 2.00000 120 -7.4820 2.00000 121 -7.4288 2.00000 122 -7.3458 2.00000 123 -7.3450 2.00000 124 -7.2384 2.00000 125 -7.1554 2.00000 126 -7.1541 2.00000 127 -7.1243 2.00000 128 -7.0377 2.00000 129 -6.9443 2.00000 130 -6.9000 2.00000 131 -6.8085 2.00000 132 -6.8038 2.00000 133 -6.7691 2.00000 134 -6.7452 2.00000 135 -6.6999 2.00000 136 -6.6687 2.00000 137 -6.5479 2.00000 138 -6.5397 2.00000 139 -6.5396 2.00000 140 -6.4196 2.00000 141 -6.3968 2.00000 142 -6.3902 2.00000 143 -6.2717 2.00000 144 -6.2645 2.00000 145 -6.1053 2.00000 146 -6.1015 2.00000 147 -5.9160 2.00000 148 -5.8765 2.00000 149 -5.5369 2.00000 150 -5.5012 2.00000 151 -5.3668 2.00000 152 -5.3480 2.00000 153 -5.1360 2.00000 154 -5.0743 2.00000 155 -5.0681 2.00000 156 -5.0185 2.00000 157 -5.0081 2.00000 158 -4.8508 2.00000 159 -4.7555 2.00000 160 -4.7389 2.00000 161 -4.7368 2.00000 162 -4.6337 2.00000 163 -4.6148 2.00000 164 -4.5787 2.00000 165 -4.5115 2.00000 166 -4.4848 2.00000 167 -4.3287 2.00000 168 -4.3130 2.00000 169 -3.9844 2.00000 170 -3.8894 2.00000 171 -3.8563 2.00000 172 -3.8265 2.00000 173 -3.7901 2.00000 174 -3.7637 2.00000 175 -3.6846 2.00000 176 -3.6598 2.00000 177 -3.6363 2.00000 178 -3.6021 2.00000 179 -3.5653 2.00000 180 -3.5154 2.00000 181 -3.4287 2.00000 182 -3.4110 2.00000 183 -3.4045 2.00000 184 -3.4039 2.00000 185 -3.3663 2.00000 186 -3.3460 2.00000 187 -3.3233 2.00000 188 -3.2900 2.00000 189 -3.2856 2.00000 190 -3.2596 2.00000 191 -3.2091 2.00000 192 -3.1607 2.00000 193 -3.1421 2.00000 194 -3.1243 2.00000 195 -3.0806 2.00000 196 -3.0127 2.00000 197 -2.9921 2.00000 198 -2.9918 2.00000 199 -2.9682 2.00000 200 -2.9126 2.00000 201 -2.8981 2.00000 202 -2.8308 2.00000 203 -2.7636 2.00000 204 -2.7553 2.00000 205 -2.7462 2.00000 206 -2.7049 2.00000 207 -2.6962 2.00000 208 -2.6844 2.00000 209 -2.5648 2.00000 210 -2.5487 2.00000 211 -2.4665 2.00000 212 -2.4421 2.00000 213 -2.4298 2.00000 214 -2.4234 2.00000 215 -2.3745 2.00000 216 -2.3583 2.00000 217 -2.3486 2.00000 218 -2.2845 2.00000 219 -2.2697 2.00000 220 -2.1975 2.00000 221 -2.1199 2.00000 222 -2.1046 2.00000 223 -2.1003 2.00000 224 -1.9728 2.00000 225 -1.9705 2.00000 226 -1.9555 2.00000 227 -1.9352 2.00000 228 -1.9271 2.00000 229 -1.7187 2.00000 230 -1.7111 2.00000 231 -1.7096 2.00000 232 -1.6864 2.00000 233 -1.6538 2.00000 234 -1.6501 2.00000 235 -1.6040 2.00000 236 -1.5623 2.00000 237 -1.4616 2.00000 238 -1.4605 2.00000 239 -1.4566 2.00000 240 -1.3858 2.00000 241 -1.3525 2.00000 242 -1.3414 2.00000 243 -1.3356 2.00000 244 -1.3330 2.00000 245 -1.2936 2.00000 246 -1.2510 2.00000 247 -1.2498 2.00000 248 -1.2307 2.00000 249 -1.2254 2.00000 250 -1.2060 2.00000 251 -1.1691 2.00000 252 -1.1382 2.00000 253 -1.1221 2.00000 254 -1.1115 2.00000 255 -1.1014 2.00000 256 -1.0900 2.00000 257 -1.0725 2.00000 258 -1.0627 2.00000 259 -1.0380 2.00000 260 -1.0337 2.00000 261 -1.0180 2.00000 262 -1.0146 2.00000 263 -1.0112 2.00000 264 -1.0041 2.00000 265 -0.9932 2.00000 266 -0.9781 2.00000 267 -0.9311 2.00000 268 -0.9225 2.00000 269 -0.8993 2.00000 270 -0.8730 2.00000 271 -0.8347 2.00000 272 -0.8347 2.00000 273 -0.8282 2.00000 274 -0.8011 2.00000 275 -0.7261 2.00000 276 -0.7209 2.00000 277 -0.7193 2.00000 278 -0.7155 2.00000 279 -0.5267 2.00000 280 -0.5154 2.00000 281 4.4151 0.00000 282 5.5480 0.00000 283 5.7243 0.00000 284 6.0298 0.00000 285 6.1461 0.00000 286 6.3111 0.00000 287 6.3742 0.00000 288 6.4420 0.00000 289 6.5852 0.00000 290 6.6703 0.00000 291 6.7939 0.00000 292 6.8758 0.00000 293 6.9469 0.00000 294 6.9673 0.00000 295 7.1087 0.00000 296 7.1407 0.00000 297 7.1589 0.00000 298 7.2084 0.00000 299 7.3741 0.00000 300 7.4324 0.00000 301 7.4454 0.00000 302 7.4523 0.00000 303 7.5326 0.00000 304 7.5364 0.00000 305 7.5538 0.00000 306 7.5910 0.00000 307 7.5927 0.00000 308 7.6823 0.00000 309 7.7286 0.00000 310 7.7442 0.00000 311 7.7883 0.00000 312 7.7890 0.00000 313 7.8028 0.00000 314 7.8960 0.00000 315 7.8973 0.00000 316 7.8995 0.00000 317 7.9567 0.00000 318 7.9611 0.00000 319 7.9935 0.00000 320 8.0229 0.00000 321 8.0360 0.00000 322 8.0798 0.00000 323 8.1096 0.00000 324 8.1814 0.00000 325 8.2184 0.00000 326 8.2205 0.00000 327 8.2311 0.00000 328 8.2448 0.00000 329 8.3256 0.00000 330 8.3612 0.00000 331 8.4085 0.00000 332 8.4494 0.00000 333 8.4571 0.00000 334 8.4718 0.00000 335 8.4931 0.00000 336 8.5421 0.00000 337 8.5592 0.00000 338 8.5715 0.00000 339 8.6643 0.00000 340 8.6886 0.00000 341 8.6932 0.00000 342 8.7192 0.00000 343 8.7330 0.00000 344 8.7511 0.00000 345 8.7830 0.00000 346 8.8158 0.00000 347 8.8563 0.00000 348 8.8973 0.00000 349 8.9105 0.00000 350 8.9942 0.00000 351 8.9948 0.00000 352 9.0066 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2525 2.00000 2 -28.2525 2.00000 3 -27.8868 2.00000 4 -27.8868 2.00000 5 -27.8169 2.00000 6 -27.8169 2.00000 7 -27.8110 2.00000 8 -27.8110 2.00000 9 -23.5872 2.00000 10 -23.5801 2.00000 11 -23.5222 2.00000 12 -23.5178 2.00000 13 -23.2643 2.00000 14 -23.2580 2.00000 15 -23.2040 2.00000 16 -23.2005 2.00000 17 -20.1390 2.00000 18 -20.1127 2.00000 19 -20.0807 2.00000 20 -20.0559 2.00000 21 -19.9688 2.00000 22 -19.9500 2.00000 23 -19.9267 2.00000 24 -19.9252 2.00000 25 -19.8944 2.00000 26 -19.8737 2.00000 27 -19.8346 2.00000 28 -19.8338 2.00000 29 -19.7326 2.00000 30 -19.7318 2.00000 31 -19.7163 2.00000 32 -19.7007 2.00000 33 -19.6935 2.00000 34 -19.6804 2.00000 35 -19.6765 2.00000 36 -19.6598 2.00000 37 -19.4485 2.00000 38 -19.4138 2.00000 39 -19.4073 2.00000 40 -19.3938 2.00000 41 -19.3636 2.00000 42 -19.3542 2.00000 43 -19.3247 2.00000 44 -19.3242 2.00000 45 -19.3114 2.00000 46 -19.3042 2.00000 47 -19.2582 2.00000 48 -19.2347 2.00000 49 -19.2085 2.00000 50 -19.1808 2.00000 51 -19.1131 2.00000 52 -19.1029 2.00000 53 -19.0974 2.00000 54 -19.0796 2.00000 55 -19.0296 2.00000 56 -19.0289 2.00000 57 -19.0205 2.00000 58 -19.0031 2.00000 59 -18.9707 2.00000 60 -18.9487 2.00000 61 -18.9133 2.00000 62 -18.8885 2.00000 63 -13.5401 2.00000 64 -13.5401 2.00000 65 -13.0098 2.00000 66 -13.0093 2.00000 67 -12.9311 2.00000 68 -12.9308 2.00000 69 -12.8758 2.00000 70 -12.8754 2.00000 71 -11.7524 2.00000 72 -11.7521 2.00000 73 -11.7515 2.00000 74 -11.7514 2.00000 75 -11.7269 2.00000 76 -11.7268 2.00000 77 -11.4207 2.00000 78 -11.4205 2.00000 79 -11.3977 2.00000 80 -11.3976 2.00000 81 -11.3853 2.00000 82 -11.3849 2.00000 83 -11.3792 2.00000 84 -11.3784 2.00000 85 -11.3553 2.00000 86 -11.3553 2.00000 87 -11.3278 2.00000 88 -11.3277 2.00000 89 -11.3025 2.00000 90 -11.3021 2.00000 91 -11.3003 2.00000 92 -11.3000 2.00000 93 -11.2880 2.00000 94 -11.2880 2.00000 95 -9.6149 2.00000 96 -9.4845 2.00000 97 -9.4033 2.00000 98 -9.2847 2.00000 99 -9.1948 2.00000 100 -9.0692 2.00000 101 -8.9816 2.00000 102 -8.8660 2.00000 103 -8.1762 2.00000 104 -8.0559 2.00000 105 -8.0056 2.00000 106 -7.8978 2.00000 107 -7.8768 2.00000 108 -7.8622 2.00000 109 -7.8041 2.00000 110 -7.8022 2.00000 111 -7.7405 2.00000 112 -7.7380 2.00000 113 -7.6580 2.00000 114 -7.6492 2.00000 115 -7.6107 2.00000 116 -7.6024 2.00000 117 -7.5675 2.00000 118 -7.5647 2.00000 119 -7.4866 2.00000 120 -7.4771 2.00000 121 -7.4191 2.00000 122 -7.3622 2.00000 123 -7.3101 2.00000 124 -7.2514 2.00000 125 -7.1702 2.00000 126 -7.1501 2.00000 127 -7.1289 2.00000 128 -7.1203 2.00000 129 -6.8903 2.00000 130 -6.8730 2.00000 131 -6.8312 2.00000 132 -6.8036 2.00000 133 -6.7620 2.00000 134 -6.7122 2.00000 135 -6.7000 2.00000 136 -6.6654 2.00000 137 -6.5893 2.00000 138 -6.5460 2.00000 139 -6.5254 2.00000 140 -6.4151 2.00000 141 -6.4052 2.00000 142 -6.3880 2.00000 143 -6.2681 2.00000 144 -6.2659 2.00000 145 -6.1118 2.00000 146 -6.0931 2.00000 147 -5.9083 2.00000 148 -5.8847 2.00000 149 -5.5256 2.00000 150 -5.5087 2.00000 151 -5.3864 2.00000 152 -5.3447 2.00000 153 -5.1111 2.00000 154 -5.0973 2.00000 155 -5.0672 2.00000 156 -5.0182 2.00000 157 -4.9406 2.00000 158 -4.9078 2.00000 159 -4.7602 2.00000 160 -4.7539 2.00000 161 -4.6737 2.00000 162 -4.6524 2.00000 163 -4.6091 2.00000 164 -4.5921 2.00000 165 -4.5119 2.00000 166 -4.5023 2.00000 167 -4.3363 2.00000 168 -4.3095 2.00000 169 -3.9942 2.00000 170 -3.9025 2.00000 171 -3.8371 2.00000 172 -3.8238 2.00000 173 -3.7866 2.00000 174 -3.7598 2.00000 175 -3.7003 2.00000 176 -3.6935 2.00000 177 -3.6022 2.00000 178 -3.5970 2.00000 179 -3.5720 2.00000 180 -3.5370 2.00000 181 -3.4194 2.00000 182 -3.4173 2.00000 183 -3.3924 2.00000 184 -3.3886 2.00000 185 -3.3470 2.00000 186 -3.3438 2.00000 187 -3.3234 2.00000 188 -3.3152 2.00000 189 -3.2747 2.00000 190 -3.2592 2.00000 191 -3.2173 2.00000 192 -3.1454 2.00000 193 -3.1358 2.00000 194 -3.1118 2.00000 195 -3.0827 2.00000 196 -3.0456 2.00000 197 -3.0412 2.00000 198 -2.9854 2.00000 199 -2.9481 2.00000 200 -2.8892 2.00000 201 -2.8655 2.00000 202 -2.8548 2.00000 203 -2.7528 2.00000 204 -2.7512 2.00000 205 -2.7283 2.00000 206 -2.7098 2.00000 207 -2.7057 2.00000 208 -2.6894 2.00000 209 -2.5741 2.00000 210 -2.5417 2.00000 211 -2.4570 2.00000 212 -2.4544 2.00000 213 -2.4099 2.00000 214 -2.4086 2.00000 215 -2.3700 2.00000 216 -2.3636 2.00000 217 -2.3611 2.00000 218 -2.3213 2.00000 219 -2.2744 2.00000 220 -2.1765 2.00000 221 -2.1207 2.00000 222 -2.1076 2.00000 223 -2.0908 2.00000 224 -1.9806 2.00000 225 -1.9756 2.00000 226 -1.9473 2.00000 227 -1.9465 2.00000 228 -1.9302 2.00000 229 -1.7116 2.00000 230 -1.7093 2.00000 231 -1.6990 2.00000 232 -1.6779 2.00000 233 -1.6714 2.00000 234 -1.6310 2.00000 235 -1.5861 2.00000 236 -1.5835 2.00000 237 -1.4776 2.00000 238 -1.4760 2.00000 239 -1.4393 2.00000 240 -1.3749 2.00000 241 -1.3744 2.00000 242 -1.3476 2.00000 243 -1.3214 2.00000 244 -1.3180 2.00000 245 -1.2889 2.00000 246 -1.2647 2.00000 247 -1.2543 2.00000 248 -1.2463 2.00000 249 -1.2193 2.00000 250 -1.1891 2.00000 251 -1.1753 2.00000 252 -1.1417 2.00000 253 -1.1340 2.00000 254 -1.1298 2.00000 255 -1.1015 2.00000 256 -1.0917 2.00000 257 -1.0877 2.00000 258 -1.0452 2.00000 259 -1.0386 2.00000 260 -1.0254 2.00000 261 -1.0165 2.00000 262 -1.0041 2.00000 263 -0.9972 2.00000 264 -0.9930 2.00000 265 -0.9705 2.00000 266 -0.9578 2.00000 267 -0.9473 2.00000 268 -0.9287 2.00000 269 -0.9126 2.00000 270 -0.8841 2.00000 271 -0.8650 2.00000 272 -0.8334 2.00000 273 -0.8312 2.00000 274 -0.7971 2.00000 275 -0.7402 2.00000 276 -0.7322 2.00000 277 -0.7208 2.00000 278 -0.6663 2.00000 279 -0.5358 2.00000 280 -0.5240 2.00000 281 4.7608 0.00000 282 4.9294 0.00000 283 5.8408 0.00000 284 5.9092 0.00000 285 6.1756 0.00000 286 6.3600 0.00000 287 6.3897 0.00000 288 6.5061 0.00000 289 6.6414 0.00000 290 6.7646 0.00000 291 6.8695 0.00000 292 6.9696 0.00000 293 7.0093 0.00000 294 7.0359 0.00000 295 7.0553 0.00000 296 7.1831 0.00000 297 7.1876 0.00000 298 7.2932 0.00000 299 7.3053 0.00000 300 7.3222 0.00000 301 7.3909 0.00000 302 7.3997 0.00000 303 7.4992 0.00000 304 7.5580 0.00000 305 7.5726 0.00000 306 7.6012 0.00000 307 7.6485 0.00000 308 7.6557 0.00000 309 7.6712 0.00000 310 7.7268 0.00000 311 7.7503 0.00000 312 7.7710 0.00000 313 7.7935 0.00000 314 7.8152 0.00000 315 7.8440 0.00000 316 7.8950 0.00000 317 7.9203 0.00000 318 7.9640 0.00000 319 8.0000 0.00000 320 8.0266 0.00000 321 8.0530 0.00000 322 8.0970 0.00000 323 8.1103 0.00000 324 8.1600 0.00000 325 8.2257 0.00000 326 8.2323 0.00000 327 8.2464 0.00000 328 8.2655 0.00000 329 8.3234 0.00000 330 8.3329 0.00000 331 8.3506 0.00000 332 8.4010 0.00000 333 8.4352 0.00000 334 8.4790 0.00000 335 8.5147 0.00000 336 8.5670 0.00000 337 8.5689 0.00000 338 8.6068 0.00000 339 8.6332 0.00000 340 8.6992 0.00000 341 8.7127 0.00000 342 8.7174 0.00000 343 8.7280 0.00000 344 8.7649 0.00000 345 8.7795 0.00000 346 8.8126 0.00000 347 8.8883 0.00000 348 8.9172 0.00000 349 8.9244 0.00000 350 8.9559 0.00000 351 8.9809 0.00000 352 9.0199 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2525 2.00000 2 -28.2525 2.00000 3 -27.8868 2.00000 4 -27.8867 2.00000 5 -27.8169 2.00000 6 -27.8169 2.00000 7 -27.8110 2.00000 8 -27.8109 2.00000 9 -23.5865 2.00000 10 -23.5808 2.00000 11 -23.5229 2.00000 12 -23.5170 2.00000 13 -23.2647 2.00000 14 -23.2575 2.00000 15 -23.2035 2.00000 16 -23.2009 2.00000 17 -20.1393 2.00000 18 -20.1129 2.00000 19 -20.0802 2.00000 20 -20.0553 2.00000 21 -19.9676 2.00000 22 -19.9506 2.00000 23 -19.9273 2.00000 24 -19.9255 2.00000 25 -19.8951 2.00000 26 -19.8729 2.00000 27 -19.8366 2.00000 28 -19.8325 2.00000 29 -19.7332 2.00000 30 -19.7304 2.00000 31 -19.7189 2.00000 32 -19.7001 2.00000 33 -19.6884 2.00000 34 -19.6830 2.00000 35 -19.6786 2.00000 36 -19.6585 2.00000 37 -19.4464 2.00000 38 -19.4140 2.00000 39 -19.4094 2.00000 40 -19.3942 2.00000 41 -19.3681 2.00000 42 -19.3500 2.00000 43 -19.3271 2.00000 44 -19.3215 2.00000 45 -19.3110 2.00000 46 -19.3028 2.00000 47 -19.2644 2.00000 48 -19.2279 2.00000 49 -19.2043 2.00000 50 -19.1866 2.00000 51 -19.1139 2.00000 52 -19.1029 2.00000 53 -19.0971 2.00000 54 -19.0793 2.00000 55 -19.0295 2.00000 56 -19.0291 2.00000 57 -19.0210 2.00000 58 -19.0022 2.00000 59 -18.9706 2.00000 60 -18.9486 2.00000 61 -18.9133 2.00000 62 -18.8887 2.00000 63 -13.5407 2.00000 64 -13.5394 2.00000 65 -13.0116 2.00000 66 -13.0076 2.00000 67 -12.9315 2.00000 68 -12.9301 2.00000 69 -12.8774 2.00000 70 -12.8739 2.00000 71 -11.7523 2.00000 72 -11.7521 2.00000 73 -11.7517 2.00000 74 -11.7514 2.00000 75 -11.7270 2.00000 76 -11.7267 2.00000 77 -11.4229 2.00000 78 -11.4171 2.00000 79 -11.4000 2.00000 80 -11.3944 2.00000 81 -11.3883 2.00000 82 -11.3872 2.00000 83 -11.3785 2.00000 84 -11.3753 2.00000 85 -11.3561 2.00000 86 -11.3557 2.00000 87 -11.3302 2.00000 88 -11.3254 2.00000 89 -11.3041 2.00000 90 -11.3017 2.00000 91 -11.3003 2.00000 92 -11.2980 2.00000 93 -11.2896 2.00000 94 -11.2869 2.00000 95 -9.6248 2.00000 96 -9.4526 2.00000 97 -9.4090 2.00000 98 -9.2665 2.00000 99 -9.2284 2.00000 100 -9.0537 2.00000 101 -9.0409 2.00000 102 -8.8176 2.00000 103 -8.1777 2.00000 104 -8.0614 2.00000 105 -7.9906 2.00000 106 -7.9112 2.00000 107 -7.8924 2.00000 108 -7.8605 2.00000 109 -7.8066 2.00000 110 -7.8013 2.00000 111 -7.7746 2.00000 112 -7.6610 2.00000 113 -7.6582 2.00000 114 -7.6578 2.00000 115 -7.6208 2.00000 116 -7.6156 2.00000 117 -7.5523 2.00000 118 -7.5498 2.00000 119 -7.4925 2.00000 120 -7.4613 2.00000 121 -7.4157 2.00000 122 -7.3890 2.00000 123 -7.3536 2.00000 124 -7.2558 2.00000 125 -7.1468 2.00000 126 -7.1424 2.00000 127 -7.1301 2.00000 128 -7.0577 2.00000 129 -6.9821 2.00000 130 -6.9076 2.00000 131 -6.7730 2.00000 132 -6.7730 2.00000 133 -6.7697 2.00000 134 -6.7151 2.00000 135 -6.6858 2.00000 136 -6.6777 2.00000 137 -6.5981 2.00000 138 -6.5504 2.00000 139 -6.5315 2.00000 140 -6.4089 2.00000 141 -6.4058 2.00000 142 -6.3810 2.00000 143 -6.2759 2.00000 144 -6.2607 2.00000 145 -6.1209 2.00000 146 -6.0821 2.00000 147 -5.9007 2.00000 148 -5.8928 2.00000 149 -5.5584 2.00000 150 -5.4575 2.00000 151 -5.4072 2.00000 152 -5.3416 2.00000 153 -5.1334 2.00000 154 -5.0991 2.00000 155 -5.0307 2.00000 156 -5.0225 2.00000 157 -4.9661 2.00000 158 -4.8605 2.00000 159 -4.8022 2.00000 160 -4.7461 2.00000 161 -4.6759 2.00000 162 -4.6473 2.00000 163 -4.6346 2.00000 164 -4.5505 2.00000 165 -4.5236 2.00000 166 -4.5096 2.00000 167 -4.3403 2.00000 168 -4.3071 2.00000 169 -4.0092 2.00000 170 -3.8825 2.00000 171 -3.8569 2.00000 172 -3.8207 2.00000 173 -3.7849 2.00000 174 -3.7758 2.00000 175 -3.6859 2.00000 176 -3.6560 2.00000 177 -3.6326 2.00000 178 -3.5861 2.00000 179 -3.5587 2.00000 180 -3.5518 2.00000 181 -3.4481 2.00000 182 -3.4212 2.00000 183 -3.3920 2.00000 184 -3.3879 2.00000 185 -3.3535 2.00000 186 -3.3342 2.00000 187 -3.3204 2.00000 188 -3.3051 2.00000 189 -3.2664 2.00000 190 -3.2497 2.00000 191 -3.2202 2.00000 192 -3.1762 2.00000 193 -3.1481 2.00000 194 -3.0966 2.00000 195 -3.0763 2.00000 196 -3.0373 2.00000 197 -3.0129 2.00000 198 -2.9698 2.00000 199 -2.9637 2.00000 200 -2.8843 2.00000 201 -2.8786 2.00000 202 -2.8261 2.00000 203 -2.7634 2.00000 204 -2.7517 2.00000 205 -2.7511 2.00000 206 -2.7143 2.00000 207 -2.7007 2.00000 208 -2.6751 2.00000 209 -2.5864 2.00000 210 -2.5351 2.00000 211 -2.4808 2.00000 212 -2.4483 2.00000 213 -2.4006 2.00000 214 -2.3962 2.00000 215 -2.3773 2.00000 216 -2.3733 2.00000 217 -2.3624 2.00000 218 -2.2699 2.00000 219 -2.2626 2.00000 220 -2.2127 2.00000 221 -2.1177 2.00000 222 -2.1035 2.00000 223 -2.0970 2.00000 224 -1.9868 2.00000 225 -1.9831 2.00000 226 -1.9700 2.00000 227 -1.9388 2.00000 228 -1.9258 2.00000 229 -1.7089 2.00000 230 -1.7048 2.00000 231 -1.7021 2.00000 232 -1.6798 2.00000 233 -1.6730 2.00000 234 -1.6305 2.00000 235 -1.5813 2.00000 236 -1.5799 2.00000 237 -1.4725 2.00000 238 -1.4698 2.00000 239 -1.4538 2.00000 240 -1.4018 2.00000 241 -1.3788 2.00000 242 -1.3343 2.00000 243 -1.3264 2.00000 244 -1.3253 2.00000 245 -1.2938 2.00000 246 -1.2750 2.00000 247 -1.2326 2.00000 248 -1.2254 2.00000 249 -1.2243 2.00000 250 -1.1895 2.00000 251 -1.1719 2.00000 252 -1.1487 2.00000 253 -1.1451 2.00000 254 -1.1165 2.00000 255 -1.0987 2.00000 256 -1.0725 2.00000 257 -1.0723 2.00000 258 -1.0662 2.00000 259 -1.0421 2.00000 260 -1.0407 2.00000 261 -1.0327 2.00000 262 -1.0236 2.00000 263 -0.9834 2.00000 264 -0.9760 2.00000 265 -0.9742 2.00000 266 -0.9516 2.00000 267 -0.9510 2.00000 268 -0.9115 2.00000 269 -0.8968 2.00000 270 -0.8836 2.00000 271 -0.8735 2.00000 272 -0.8513 2.00000 273 -0.8318 2.00000 274 -0.7979 2.00000 275 -0.7411 2.00000 276 -0.7329 2.00000 277 -0.7193 2.00000 278 -0.6762 2.00000 279 -0.5329 2.00000 280 -0.5159 2.00000 281 4.9477 0.00000 282 5.1216 0.00000 283 5.2073 0.00000 284 5.7193 0.00000 285 6.2999 0.00000 286 6.3778 0.00000 287 6.5941 0.00000 288 6.6609 0.00000 289 6.7307 0.00000 290 6.8475 0.00000 291 6.8605 0.00000 292 6.8802 0.00000 293 7.0043 0.00000 294 7.1094 0.00000 295 7.1295 0.00000 296 7.1353 0.00000 297 7.1695 0.00000 298 7.2476 0.00000 299 7.2586 0.00000 300 7.3070 0.00000 301 7.3606 0.00000 302 7.4929 0.00000 303 7.5247 0.00000 304 7.5373 0.00000 305 7.5985 0.00000 306 7.6156 0.00000 307 7.6357 0.00000 308 7.6713 0.00000 309 7.6855 0.00000 310 7.6906 0.00000 311 7.7652 0.00000 312 7.7785 0.00000 313 7.7785 0.00000 314 7.8201 0.00000 315 7.8339 0.00000 316 7.8715 0.00000 317 7.9119 0.00000 318 7.9135 0.00000 319 7.9168 0.00000 320 8.0227 0.00000 321 8.0248 0.00000 322 8.0483 0.00000 323 8.1643 0.00000 324 8.2013 0.00000 325 8.2146 0.00000 326 8.2217 0.00000 327 8.2452 0.00000 328 8.2561 0.00000 329 8.3583 0.00000 330 8.3776 0.00000 331 8.4040 0.00000 332 8.4523 0.00000 333 8.4732 0.00000 334 8.4974 0.00000 335 8.5071 0.00000 336 8.5105 0.00000 337 8.5538 0.00000 338 8.5545 0.00000 339 8.6092 0.00000 340 8.6205 0.00000 341 8.6642 0.00000 342 8.6688 0.00000 343 8.7027 0.00000 344 8.7975 0.00000 345 8.8019 0.00000 346 8.8101 0.00000 347 8.8190 0.00000 348 8.8396 0.00000 349 8.8755 0.00000 350 8.9597 0.00000 351 8.9792 0.00000 352 8.9842 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2525 2.00000 2 -28.2525 2.00000 3 -27.8868 2.00000 4 -27.8867 2.00000 5 -27.8169 2.00000 6 -27.8169 2.00000 7 -27.8110 2.00000 8 -27.8110 2.00000 9 -23.5877 2.00000 10 -23.5791 2.00000 11 -23.5213 2.00000 12 -23.5185 2.00000 13 -23.2642 2.00000 14 -23.2587 2.00000 15 -23.2045 2.00000 16 -23.2002 2.00000 17 -20.1442 2.00000 18 -20.1094 2.00000 19 -20.0931 2.00000 20 -20.0425 2.00000 21 -19.9667 2.00000 22 -19.9555 2.00000 23 -19.9239 2.00000 24 -19.9220 2.00000 25 -19.8872 2.00000 26 -19.8802 2.00000 27 -19.8348 2.00000 28 -19.8314 2.00000 29 -19.7338 2.00000 30 -19.7301 2.00000 31 -19.7184 2.00000 32 -19.7060 2.00000 33 -19.6985 2.00000 34 -19.6826 2.00000 35 -19.6766 2.00000 36 -19.6491 2.00000 37 -19.4454 2.00000 38 -19.4157 2.00000 39 -19.4042 2.00000 40 -19.3925 2.00000 41 -19.3596 2.00000 42 -19.3583 2.00000 43 -19.3272 2.00000 44 -19.3227 2.00000 45 -19.3112 2.00000 46 -19.3013 2.00000 47 -19.2517 2.00000 48 -19.2361 2.00000 49 -19.2181 2.00000 50 -19.1785 2.00000 51 -19.1124 2.00000 52 -19.1055 2.00000 53 -19.0989 2.00000 54 -19.0797 2.00000 55 -19.0317 2.00000 56 -19.0308 2.00000 57 -19.0200 2.00000 58 -19.0037 2.00000 59 -18.9703 2.00000 60 -18.9482 2.00000 61 -18.9133 2.00000 62 -18.8886 2.00000 63 -13.5428 2.00000 64 -13.5423 2.00000 65 -13.0136 2.00000 66 -13.0088 2.00000 67 -12.9239 2.00000 68 -12.9232 2.00000 69 -12.8776 2.00000 70 -12.8733 2.00000 71 -11.7530 2.00000 72 -11.7527 2.00000 73 -11.7521 2.00000 74 -11.7514 2.00000 75 -11.7291 2.00000 76 -11.7285 2.00000 77 -11.4235 2.00000 78 -11.4174 2.00000 79 -11.4000 2.00000 80 -11.3953 2.00000 81 -11.3882 2.00000 82 -11.3877 2.00000 83 -11.3796 2.00000 84 -11.3751 2.00000 85 -11.3560 2.00000 86 -11.3553 2.00000 87 -11.3303 2.00000 88 -11.3256 2.00000 89 -11.3030 2.00000 90 -11.3020 2.00000 91 -11.3010 2.00000 92 -11.2985 2.00000 93 -11.2899 2.00000 94 -11.2869 2.00000 95 -9.5851 2.00000 96 -9.4012 2.00000 97 -9.3744 2.00000 98 -9.2866 2.00000 99 -9.2062 2.00000 100 -9.0895 2.00000 101 -9.0726 2.00000 102 -8.9155 2.00000 103 -8.1391 2.00000 104 -8.1168 2.00000 105 -8.0445 2.00000 106 -7.8942 2.00000 107 -7.8833 2.00000 108 -7.8703 2.00000 109 -7.8122 2.00000 110 -7.7771 2.00000 111 -7.7691 2.00000 112 -7.6952 2.00000 113 -7.6835 2.00000 114 -7.6501 2.00000 115 -7.6160 2.00000 116 -7.5895 2.00000 117 -7.5807 2.00000 118 -7.5318 2.00000 119 -7.4740 2.00000 120 -7.4705 2.00000 121 -7.4506 2.00000 122 -7.3431 2.00000 123 -7.3311 2.00000 124 -7.2473 2.00000 125 -7.2244 2.00000 126 -7.1372 2.00000 127 -7.0545 2.00000 128 -7.0359 2.00000 129 -6.8945 2.00000 130 -6.8932 2.00000 131 -6.8331 2.00000 132 -6.8032 2.00000 133 -6.7357 2.00000 134 -6.7279 2.00000 135 -6.7042 2.00000 136 -6.6708 2.00000 137 -6.5620 2.00000 138 -6.5205 2.00000 139 -6.4856 2.00000 140 -6.4569 2.00000 141 -6.4410 2.00000 142 -6.3297 2.00000 143 -6.3221 2.00000 144 -6.2986 2.00000 145 -6.1076 2.00000 146 -6.0963 2.00000 147 -5.9124 2.00000 148 -5.8740 2.00000 149 -5.5431 2.00000 150 -5.4769 2.00000 151 -5.3487 2.00000 152 -5.3280 2.00000 153 -5.1646 2.00000 154 -5.0877 2.00000 155 -5.0448 2.00000 156 -5.0190 2.00000 157 -4.9985 2.00000 158 -4.8457 2.00000 159 -4.7655 2.00000 160 -4.7355 2.00000 161 -4.7159 2.00000 162 -4.6859 2.00000 163 -4.6397 2.00000 164 -4.5442 2.00000 165 -4.4857 2.00000 166 -4.4500 2.00000 167 -4.4196 2.00000 168 -4.3901 2.00000 169 -3.9692 2.00000 170 -3.9472 2.00000 171 -3.8931 2.00000 172 -3.7939 2.00000 173 -3.7579 2.00000 174 -3.7370 2.00000 175 -3.6572 2.00000 176 -3.6452 2.00000 177 -3.5618 2.00000 178 -3.4929 2.00000 179 -3.4905 2.00000 180 -3.4767 2.00000 181 -3.4637 2.00000 182 -3.4071 2.00000 183 -3.3699 2.00000 184 -3.3663 2.00000 185 -3.3474 2.00000 186 -3.3409 2.00000 187 -3.3035 2.00000 188 -3.2894 2.00000 189 -3.2878 2.00000 190 -3.2463 2.00000 191 -3.2258 2.00000 192 -3.2036 2.00000 193 -3.1879 2.00000 194 -3.1222 2.00000 195 -3.1053 2.00000 196 -3.0711 2.00000 197 -3.0394 2.00000 198 -3.0322 2.00000 199 -2.9680 2.00000 200 -2.9361 2.00000 201 -2.9003 2.00000 202 -2.8257 2.00000 203 -2.8101 2.00000 204 -2.7966 2.00000 205 -2.7809 2.00000 206 -2.7766 2.00000 207 -2.7014 2.00000 208 -2.6910 2.00000 209 -2.5620 2.00000 210 -2.5454 2.00000 211 -2.4752 2.00000 212 -2.4375 2.00000 213 -2.4142 2.00000 214 -2.4054 2.00000 215 -2.3677 2.00000 216 -2.3662 2.00000 217 -2.3238 2.00000 218 -2.2085 2.00000 219 -2.2070 2.00000 220 -2.1795 2.00000 221 -2.1189 2.00000 222 -2.1166 2.00000 223 -2.0548 2.00000 224 -1.9806 2.00000 225 -1.9621 2.00000 226 -1.9611 2.00000 227 -1.9600 2.00000 228 -1.9439 2.00000 229 -1.6945 2.00000 230 -1.6870 2.00000 231 -1.6805 2.00000 232 -1.6770 2.00000 233 -1.6640 2.00000 234 -1.6588 2.00000 235 -1.6031 2.00000 236 -1.5933 2.00000 237 -1.4948 2.00000 238 -1.4638 2.00000 239 -1.4491 2.00000 240 -1.3839 2.00000 241 -1.3625 2.00000 242 -1.3368 2.00000 243 -1.3327 2.00000 244 -1.3158 2.00000 245 -1.2912 2.00000 246 -1.2722 2.00000 247 -1.2374 2.00000 248 -1.2326 2.00000 249 -1.2159 2.00000 250 -1.1764 2.00000 251 -1.1724 2.00000 252 -1.1383 2.00000 253 -1.1286 2.00000 254 -1.1191 2.00000 255 -1.1045 2.00000 256 -1.0944 2.00000 257 -1.0747 2.00000 258 -1.0719 2.00000 259 -1.0673 2.00000 260 -1.0327 2.00000 261 -1.0271 2.00000 262 -1.0259 2.00000 263 -0.9947 2.00000 264 -0.9934 2.00000 265 -0.9918 2.00000 266 -0.9798 2.00000 267 -0.9380 2.00000 268 -0.9311 2.00000 269 -0.9280 2.00000 270 -0.8838 2.00000 271 -0.8748 2.00000 272 -0.8347 2.00000 273 -0.8287 2.00000 274 -0.8267 2.00000 275 -0.7457 2.00000 276 -0.7306 2.00000 277 -0.7218 2.00000 278 -0.7102 2.00000 279 -0.5302 2.00000 280 -0.5085 2.00000 281 4.9727 0.00000 282 5.2041 0.00000 283 5.9502 0.00000 284 5.9756 0.00000 285 6.0653 0.00000 286 6.1782 0.00000 287 6.3056 0.00000 288 6.5209 0.00000 289 6.5279 0.00000 290 6.5950 0.00000 291 6.7933 0.00000 292 6.8163 0.00000 293 6.8482 0.00000 294 6.9144 0.00000 295 7.0559 0.00000 296 7.0963 0.00000 297 7.1302 0.00000 298 7.1863 0.00000 299 7.1906 0.00000 300 7.3485 0.00000 301 7.3726 0.00000 302 7.4247 0.00000 303 7.4754 0.00000 304 7.5296 0.00000 305 7.5802 0.00000 306 7.5995 0.00000 307 7.6408 0.00000 308 7.6475 0.00000 309 7.7374 0.00000 310 7.8106 0.00000 311 7.8127 0.00000 312 7.8340 0.00000 313 7.8374 0.00000 314 7.8508 0.00000 315 7.8751 0.00000 316 7.9105 0.00000 317 7.9883 0.00000 318 8.0283 0.00000 319 8.0451 0.00000 320 8.0768 0.00000 321 8.1291 0.00000 322 8.1547 0.00000 323 8.1621 0.00000 324 8.1744 0.00000 325 8.2745 0.00000 326 8.2781 0.00000 327 8.2891 0.00000 328 8.3466 0.00000 329 8.3475 0.00000 330 8.3509 0.00000 331 8.3661 0.00000 332 8.4888 0.00000 333 8.5116 0.00000 334 8.5178 0.00000 335 8.5509 0.00000 336 8.5828 0.00000 337 8.5916 0.00000 338 8.6370 0.00000 339 8.6475 0.00000 340 8.6709 0.00000 341 8.6759 0.00000 342 8.7176 0.00000 343 8.7294 0.00000 344 8.7507 0.00000 345 8.8385 0.00000 346 8.8618 0.00000 347 8.8627 0.00000 348 8.8887 0.00000 349 8.9124 0.00000 350 8.9181 0.00000 351 8.9892 0.00000 352 9.0004 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2525 2.00000 2 -28.2525 2.00000 3 -27.8868 2.00000 4 -27.8868 2.00000 5 -27.8169 2.00000 6 -27.8169 2.00000 7 -27.8110 2.00000 8 -27.8110 2.00000 9 -23.5870 2.00000 10 -23.5799 2.00000 11 -23.5221 2.00000 12 -23.5177 2.00000 13 -23.2646 2.00000 14 -23.2583 2.00000 15 -23.2041 2.00000 16 -23.2006 2.00000 17 -20.1441 2.00000 18 -20.1094 2.00000 19 -20.0933 2.00000 20 -20.0428 2.00000 21 -19.9652 2.00000 22 -19.9544 2.00000 23 -19.9250 2.00000 24 -19.9242 2.00000 25 -19.8849 2.00000 26 -19.8803 2.00000 27 -19.8340 2.00000 28 -19.8336 2.00000 29 -19.7322 2.00000 30 -19.7319 2.00000 31 -19.7209 2.00000 32 -19.7038 2.00000 33 -19.6969 2.00000 34 -19.6812 2.00000 35 -19.6795 2.00000 36 -19.6484 2.00000 37 -19.4432 2.00000 38 -19.4158 2.00000 39 -19.4068 2.00000 40 -19.3931 2.00000 41 -19.3635 2.00000 42 -19.3542 2.00000 43 -19.3254 2.00000 44 -19.3250 2.00000 45 -19.3104 2.00000 46 -19.3006 2.00000 47 -19.2579 2.00000 48 -19.2318 2.00000 49 -19.2114 2.00000 50 -19.1835 2.00000 51 -19.1131 2.00000 52 -19.1051 2.00000 53 -19.0995 2.00000 54 -19.0790 2.00000 55 -19.0316 2.00000 56 -19.0311 2.00000 57 -19.0205 2.00000 58 -19.0029 2.00000 59 -18.9702 2.00000 60 -18.9482 2.00000 61 -18.9133 2.00000 62 -18.8888 2.00000 63 -13.5426 2.00000 64 -13.5424 2.00000 65 -13.0114 2.00000 66 -13.0110 2.00000 67 -12.9237 2.00000 68 -12.9233 2.00000 69 -12.8754 2.00000 70 -12.8752 2.00000 71 -11.7529 2.00000 72 -11.7528 2.00000 73 -11.7519 2.00000 74 -11.7518 2.00000 75 -11.7289 2.00000 76 -11.7287 2.00000 77 -11.4212 2.00000 78 -11.4211 2.00000 79 -11.3979 2.00000 80 -11.3976 2.00000 81 -11.3859 2.00000 82 -11.3854 2.00000 83 -11.3799 2.00000 84 -11.3790 2.00000 85 -11.3553 2.00000 86 -11.3553 2.00000 87 -11.3279 2.00000 88 -11.3278 2.00000 89 -11.3021 2.00000 90 -11.3018 2.00000 91 -11.3008 2.00000 92 -11.3005 2.00000 93 -11.2882 2.00000 94 -11.2881 2.00000 95 -9.5846 2.00000 96 -9.4011 2.00000 97 -9.3739 2.00000 98 -9.2798 2.00000 99 -9.2077 2.00000 100 -9.0977 2.00000 101 -9.0749 2.00000 102 -8.9108 2.00000 103 -8.1389 2.00000 104 -8.1152 2.00000 105 -8.0466 2.00000 106 -7.9006 2.00000 107 -7.8925 2.00000 108 -7.8487 2.00000 109 -7.8108 2.00000 110 -7.7741 2.00000 111 -7.7550 2.00000 112 -7.7459 2.00000 113 -7.7025 2.00000 114 -7.6099 2.00000 115 -7.5945 2.00000 116 -7.5806 2.00000 117 -7.5792 2.00000 118 -7.5560 2.00000 119 -7.4761 2.00000 120 -7.4602 2.00000 121 -7.4416 2.00000 122 -7.3461 2.00000 123 -7.3435 2.00000 124 -7.2419 2.00000 125 -7.2403 2.00000 126 -7.1287 2.00000 127 -7.0556 2.00000 128 -7.0332 2.00000 129 -6.9131 2.00000 130 -6.8753 2.00000 131 -6.8348 2.00000 132 -6.8145 2.00000 133 -6.7387 2.00000 134 -6.7121 2.00000 135 -6.7074 2.00000 136 -6.6919 2.00000 137 -6.5479 2.00000 138 -6.4908 2.00000 139 -6.4840 2.00000 140 -6.4795 2.00000 141 -6.4375 2.00000 142 -6.3223 2.00000 143 -6.3189 2.00000 144 -6.3161 2.00000 145 -6.1078 2.00000 146 -6.0947 2.00000 147 -5.9027 2.00000 148 -5.8846 2.00000 149 -5.5203 2.00000 150 -5.4863 2.00000 151 -5.3531 2.00000 152 -5.3466 2.00000 153 -5.1281 2.00000 154 -5.1257 2.00000 155 -5.0554 2.00000 156 -5.0199 2.00000 157 -4.9259 2.00000 158 -4.9086 2.00000 159 -4.7401 2.00000 160 -4.7227 2.00000 161 -4.7194 2.00000 162 -4.6981 2.00000 163 -4.6047 2.00000 164 -4.5948 2.00000 165 -4.4850 2.00000 166 -4.4552 2.00000 167 -4.4248 2.00000 168 -4.3856 2.00000 169 -3.9732 2.00000 170 -3.9539 2.00000 171 -3.8837 2.00000 172 -3.7780 2.00000 173 -3.7548 2.00000 174 -3.7474 2.00000 175 -3.6638 2.00000 176 -3.6350 2.00000 177 -3.5464 2.00000 178 -3.5025 2.00000 179 -3.4938 2.00000 180 -3.4881 2.00000 181 -3.4770 2.00000 182 -3.3929 2.00000 183 -3.3794 2.00000 184 -3.3680 2.00000 185 -3.3513 2.00000 186 -3.3221 2.00000 187 -3.3205 2.00000 188 -3.2891 2.00000 189 -3.2625 2.00000 190 -3.2424 2.00000 191 -3.2256 2.00000 192 -3.2001 2.00000 193 -3.1978 2.00000 194 -3.1041 2.00000 195 -3.0920 2.00000 196 -3.0856 2.00000 197 -3.0286 2.00000 198 -3.0234 2.00000 199 -2.9479 2.00000 200 -2.9418 2.00000 201 -2.8949 2.00000 202 -2.8890 2.00000 203 -2.8170 2.00000 204 -2.8011 2.00000 205 -2.7801 2.00000 206 -2.7557 2.00000 207 -2.7058 2.00000 208 -2.6975 2.00000 209 -2.5549 2.00000 210 -2.5255 2.00000 211 -2.4736 2.00000 212 -2.4343 2.00000 213 -2.4149 2.00000 214 -2.4131 2.00000 215 -2.3702 2.00000 216 -2.3530 2.00000 217 -2.3322 2.00000 218 -2.2319 2.00000 219 -2.2185 2.00000 220 -2.1544 2.00000 221 -2.1231 2.00000 222 -2.1104 2.00000 223 -2.0604 2.00000 224 -1.9763 2.00000 225 -1.9762 2.00000 226 -1.9704 2.00000 227 -1.9653 2.00000 228 -1.9376 2.00000 229 -1.7016 2.00000 230 -1.6800 2.00000 231 -1.6731 2.00000 232 -1.6706 2.00000 233 -1.6691 2.00000 234 -1.6521 2.00000 235 -1.6100 2.00000 236 -1.5766 2.00000 237 -1.5038 2.00000 238 -1.4627 2.00000 239 -1.4517 2.00000 240 -1.3829 2.00000 241 -1.3638 2.00000 242 -1.3424 2.00000 243 -1.3283 2.00000 244 -1.3137 2.00000 245 -1.2862 2.00000 246 -1.2730 2.00000 247 -1.2655 2.00000 248 -1.2212 2.00000 249 -1.2070 2.00000 250 -1.1829 2.00000 251 -1.1569 2.00000 252 -1.1567 2.00000 253 -1.1440 2.00000 254 -1.1347 2.00000 255 -1.1198 2.00000 256 -1.0883 2.00000 257 -1.0751 2.00000 258 -1.0485 2.00000 259 -1.0347 2.00000 260 -1.0315 2.00000 261 -1.0091 2.00000 262 -1.0010 2.00000 263 -0.9966 2.00000 264 -0.9922 2.00000 265 -0.9863 2.00000 266 -0.9698 2.00000 267 -0.9670 2.00000 268 -0.9468 2.00000 269 -0.9142 2.00000 270 -0.8918 2.00000 271 -0.8681 2.00000 272 -0.8627 2.00000 273 -0.8282 2.00000 274 -0.8248 2.00000 275 -0.7768 2.00000 276 -0.7401 2.00000 277 -0.7231 2.00000 278 -0.6621 2.00000 279 -0.5324 2.00000 280 -0.5225 2.00000 281 5.1453 0.00000 282 5.4581 0.00000 283 5.5169 0.00000 284 5.5977 0.00000 285 6.1211 0.00000 286 6.1869 0.00000 287 6.3528 0.00000 288 6.4958 0.00000 289 6.5084 0.00000 290 6.6511 0.00000 291 6.8298 0.00000 292 6.8575 0.00000 293 6.9479 0.00000 294 7.0861 0.00000 295 7.1023 0.00000 296 7.1320 0.00000 297 7.1718 0.00000 298 7.2530 0.00000 299 7.2711 0.00000 300 7.2866 0.00000 301 7.3834 0.00000 302 7.4139 0.00000 303 7.4304 0.00000 304 7.5607 0.00000 305 7.5750 0.00000 306 7.5997 0.00000 307 7.6446 0.00000 308 7.6667 0.00000 309 7.6866 0.00000 310 7.7211 0.00000 311 7.7877 0.00000 312 7.8214 0.00000 313 7.8230 0.00000 314 7.8672 0.00000 315 7.9014 0.00000 316 7.9341 0.00000 317 7.9566 0.00000 318 7.9714 0.00000 319 8.0365 0.00000 320 8.0537 0.00000 321 8.0955 0.00000 322 8.1554 0.00000 323 8.1909 0.00000 324 8.1977 0.00000 325 8.2288 0.00000 326 8.2420 0.00000 327 8.2892 0.00000 328 8.2909 0.00000 329 8.3435 0.00000 330 8.3736 0.00000 331 8.3962 0.00000 332 8.3973 0.00000 333 8.4248 0.00000 334 8.4948 0.00000 335 8.5314 0.00000 336 8.5652 0.00000 337 8.5866 0.00000 338 8.6011 0.00000 339 8.6130 0.00000 340 8.6831 0.00000 341 8.7055 0.00000 342 8.7489 0.00000 343 8.7913 0.00000 344 8.8283 0.00000 345 8.8403 0.00000 346 8.8685 0.00000 347 8.9017 0.00000 348 8.9152 0.00000 349 8.9202 0.00000 350 8.9529 0.00000 351 9.0000 0.00000 352 9.0222 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2525 2.00000 2 -28.2525 2.00000 3 -27.8868 2.00000 4 -27.8867 2.00000 5 -27.8169 2.00000 6 -27.8169 2.00000 7 -27.8110 2.00000 8 -27.8110 2.00000 9 -23.5863 2.00000 10 -23.5806 2.00000 11 -23.5228 2.00000 12 -23.5169 2.00000 13 -23.2650 2.00000 14 -23.2578 2.00000 15 -23.2037 2.00000 16 -23.2010 2.00000 17 -20.1443 2.00000 18 -20.1096 2.00000 19 -20.0929 2.00000 20 -20.0421 2.00000 21 -19.9640 2.00000 22 -19.9552 2.00000 23 -19.9290 2.00000 24 -19.9227 2.00000 25 -19.8822 2.00000 26 -19.8804 2.00000 27 -19.8353 2.00000 28 -19.8335 2.00000 29 -19.7335 2.00000 30 -19.7306 2.00000 31 -19.7227 2.00000 32 -19.7008 2.00000 33 -19.6968 2.00000 34 -19.6829 2.00000 35 -19.6802 2.00000 36 -19.6474 2.00000 37 -19.4408 2.00000 38 -19.4159 2.00000 39 -19.4089 2.00000 40 -19.3936 2.00000 41 -19.3680 2.00000 42 -19.3502 2.00000 43 -19.3273 2.00000 44 -19.3230 2.00000 45 -19.3098 2.00000 46 -19.2999 2.00000 47 -19.2638 2.00000 48 -19.2246 2.00000 49 -19.2085 2.00000 50 -19.1873 2.00000 51 -19.1135 2.00000 52 -19.1053 2.00000 53 -19.1000 2.00000 54 -19.0787 2.00000 55 -19.0327 2.00000 56 -19.0303 2.00000 57 -19.0211 2.00000 58 -19.0021 2.00000 59 -18.9700 2.00000 60 -18.9481 2.00000 61 -18.9133 2.00000 62 -18.8889 2.00000 63 -13.5430 2.00000 64 -13.5420 2.00000 65 -13.0132 2.00000 66 -13.0092 2.00000 67 -12.9243 2.00000 68 -12.9226 2.00000 69 -12.8777 2.00000 70 -12.8731 2.00000 71 -11.7536 2.00000 72 -11.7526 2.00000 73 -11.7524 2.00000 74 -11.7508 2.00000 75 -11.7289 2.00000 76 -11.7286 2.00000 77 -11.4234 2.00000 78 -11.4176 2.00000 79 -11.4003 2.00000 80 -11.3950 2.00000 81 -11.3888 2.00000 82 -11.3872 2.00000 83 -11.3791 2.00000 84 -11.3761 2.00000 85 -11.3561 2.00000 86 -11.3557 2.00000 87 -11.3306 2.00000 88 -11.3253 2.00000 89 -11.3032 2.00000 90 -11.3027 2.00000 91 -11.3006 2.00000 92 -11.2983 2.00000 93 -11.2899 2.00000 94 -11.2867 2.00000 95 -9.5839 2.00000 96 -9.4008 2.00000 97 -9.3729 2.00000 98 -9.2725 2.00000 99 -9.2116 2.00000 100 -9.1008 2.00000 101 -9.0816 2.00000 102 -8.9060 2.00000 103 -8.1401 2.00000 104 -8.1142 2.00000 105 -8.0471 2.00000 106 -7.9127 2.00000 107 -7.8782 2.00000 108 -7.8540 2.00000 109 -7.8077 2.00000 110 -7.7926 2.00000 111 -7.7668 2.00000 112 -7.7067 2.00000 113 -7.6863 2.00000 114 -7.6468 2.00000 115 -7.6097 2.00000 116 -7.5810 2.00000 117 -7.5662 2.00000 118 -7.5210 2.00000 119 -7.4753 2.00000 120 -7.4665 2.00000 121 -7.4402 2.00000 122 -7.3658 2.00000 123 -7.3421 2.00000 124 -7.2629 2.00000 125 -7.2217 2.00000 126 -7.1195 2.00000 127 -7.0575 2.00000 128 -7.0193 2.00000 129 -6.9136 2.00000 130 -6.9010 2.00000 131 -6.8258 2.00000 132 -6.7807 2.00000 133 -6.7738 2.00000 134 -6.7624 2.00000 135 -6.6942 2.00000 136 -6.6658 2.00000 137 -6.5279 2.00000 138 -6.4883 2.00000 139 -6.4852 2.00000 140 -6.4825 2.00000 141 -6.4371 2.00000 142 -6.3415 2.00000 143 -6.3213 2.00000 144 -6.2982 2.00000 145 -6.1209 2.00000 146 -6.0782 2.00000 147 -5.8973 2.00000 148 -5.8959 2.00000 149 -5.5377 2.00000 150 -5.4291 2.00000 151 -5.3883 2.00000 152 -5.3436 2.00000 153 -5.1491 2.00000 154 -5.1133 2.00000 155 -5.0565 2.00000 156 -5.0130 2.00000 157 -4.9850 2.00000 158 -4.8411 2.00000 159 -4.7423 2.00000 160 -4.7154 2.00000 161 -4.7147 2.00000 162 -4.7066 2.00000 163 -4.6456 2.00000 164 -4.5762 2.00000 165 -4.4787 2.00000 166 -4.4623 2.00000 167 -4.4225 2.00000 168 -4.3902 2.00000 169 -3.9735 2.00000 170 -3.9467 2.00000 171 -3.8978 2.00000 172 -3.7773 2.00000 173 -3.7707 2.00000 174 -3.7232 2.00000 175 -3.6466 2.00000 176 -3.6230 2.00000 177 -3.5303 2.00000 178 -3.5293 2.00000 179 -3.5106 2.00000 180 -3.4805 2.00000 181 -3.4659 2.00000 182 -3.4226 2.00000 183 -3.3877 2.00000 184 -3.3596 2.00000 185 -3.3219 2.00000 186 -3.3145 2.00000 187 -3.3119 2.00000 188 -3.2739 2.00000 189 -3.2703 2.00000 190 -3.2409 2.00000 191 -3.2389 2.00000 192 -3.2029 2.00000 193 -3.1924 2.00000 194 -3.1277 2.00000 195 -3.1138 2.00000 196 -3.0949 2.00000 197 -3.0238 2.00000 198 -2.9984 2.00000 199 -2.9603 2.00000 200 -2.9288 2.00000 201 -2.8841 2.00000 202 -2.8803 2.00000 203 -2.8291 2.00000 204 -2.8022 2.00000 205 -2.7838 2.00000 206 -2.7381 2.00000 207 -2.7014 2.00000 208 -2.6909 2.00000 209 -2.5914 2.00000 210 -2.5077 2.00000 211 -2.4638 2.00000 212 -2.4511 2.00000 213 -2.4095 2.00000 214 -2.4002 2.00000 215 -2.3790 2.00000 216 -2.3520 2.00000 217 -2.3329 2.00000 218 -2.2288 2.00000 219 -2.2015 2.00000 220 -2.1678 2.00000 221 -2.1324 2.00000 222 -2.1199 2.00000 223 -2.0620 2.00000 224 -2.0020 2.00000 225 -1.9694 2.00000 226 -1.9618 2.00000 227 -1.9579 2.00000 228 -1.9493 2.00000 229 -1.6964 2.00000 230 -1.6865 2.00000 231 -1.6682 2.00000 232 -1.6638 2.00000 233 -1.6636 2.00000 234 -1.6553 2.00000 235 -1.6010 2.00000 236 -1.5755 2.00000 237 -1.4919 2.00000 238 -1.4678 2.00000 239 -1.4493 2.00000 240 -1.4134 2.00000 241 -1.3586 2.00000 242 -1.3481 2.00000 243 -1.3393 2.00000 244 -1.3302 2.00000 245 -1.3099 2.00000 246 -1.2852 2.00000 247 -1.2311 2.00000 248 -1.2288 2.00000 249 -1.1817 2.00000 250 -1.1775 2.00000 251 -1.1753 2.00000 252 -1.1509 2.00000 253 -1.1219 2.00000 254 -1.0930 2.00000 255 -1.0896 2.00000 256 -1.0863 2.00000 257 -1.0763 2.00000 258 -1.0750 2.00000 259 -1.0627 2.00000 260 -1.0461 2.00000 261 -1.0216 2.00000 262 -1.0050 2.00000 263 -1.0001 2.00000 264 -0.9933 2.00000 265 -0.9861 2.00000 266 -0.9648 2.00000 267 -0.9455 2.00000 268 -0.9192 2.00000 269 -0.9141 2.00000 270 -0.8925 2.00000 271 -0.8861 2.00000 272 -0.8655 2.00000 273 -0.8281 2.00000 274 -0.8228 2.00000 275 -0.7877 2.00000 276 -0.7492 2.00000 277 -0.7173 2.00000 278 -0.6710 2.00000 279 -0.5232 2.00000 280 -0.5200 2.00000 281 5.2335 0.00000 282 5.4718 0.00000 283 5.6759 0.00000 284 5.7100 0.00000 285 5.7864 0.00000 286 5.9378 0.00000 287 6.0932 0.00000 288 6.4347 0.00000 289 6.7378 0.00000 290 6.7623 0.00000 291 6.9063 0.00000 292 7.0053 0.00000 293 7.0056 0.00000 294 7.0577 0.00000 295 7.1079 0.00000 296 7.1582 0.00000 297 7.1844 0.00000 298 7.2099 0.00000 299 7.2547 0.00000 300 7.3514 0.00000 301 7.3997 0.00000 302 7.4850 0.00000 303 7.5230 0.00000 304 7.5313 0.00000 305 7.5481 0.00000 306 7.6275 0.00000 307 7.6606 0.00000 308 7.6643 0.00000 309 7.6860 0.00000 310 7.7670 0.00000 311 7.7813 0.00000 312 7.8060 0.00000 313 7.8097 0.00000 314 7.8693 0.00000 315 7.8933 0.00000 316 7.9200 0.00000 317 7.9500 0.00000 318 7.9692 0.00000 319 8.0090 0.00000 320 8.0373 0.00000 321 8.0537 0.00000 322 8.0918 0.00000 323 8.1238 0.00000 324 8.1697 0.00000 325 8.1891 0.00000 326 8.2167 0.00000 327 8.2335 0.00000 328 8.3042 0.00000 329 8.3586 0.00000 330 8.3891 0.00000 331 8.3966 0.00000 332 8.4357 0.00000 333 8.4774 0.00000 334 8.5166 0.00000 335 8.5244 0.00000 336 8.5643 0.00000 337 8.6059 0.00000 338 8.6111 0.00000 339 8.6190 0.00000 340 8.6278 0.00000 341 8.6887 0.00000 342 8.7080 0.00000 343 8.7147 0.00000 344 8.8045 0.00000 345 8.8108 0.00000 346 8.9047 0.00000 347 8.9263 0.00000 348 8.9510 0.00000 349 8.9890 0.00000 350 8.9949 0.00000 351 9.0144 0.00000 352 9.0203 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.709 0.090 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.090 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.797 -0.000 0.000 -16.549 -0.000 0.000 -0.001 -0.001 -0.000 -16.799 0.000 -0.000 -16.551 0.000 -0.001 -0.001 0.000 0.000 -16.798 0.000 0.000 -16.549 -0.000 -0.000 -16.549 -0.000 0.000 -16.297 -0.000 0.000 -0.001 -0.001 -0.000 -16.551 0.000 -0.000 -16.299 0.000 -0.001 -0.001 0.000 0.000 -16.549 0.000 0.000 -16.298 0.000 0.000 -0.002 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.013 -0.021 0.000 0.014 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.074 0.009 0.000 -0.064 0.002 0.000 0.000 -0.000 -0.002 0.001 0.000 0.000 3.183 0.000 0.000 -1.184 0.000 0.000 0.030 0.007 0.000 0.000 0.000 -0.013 0.074 0.000 3.051 -0.050 0.000 -1.079 0.049 0.000 0.000 0.030 -0.013 -0.005 -0.021 0.009 0.000 -0.050 3.228 0.000 0.049 -1.234 0.000 0.000 -0.016 -0.010 -0.010 0.000 0.000 -1.184 0.000 0.000 1.197 0.000 0.000 -0.024 -0.006 0.000 0.000 0.000 0.014 -0.064 0.000 -1.079 0.049 0.000 1.117 -0.048 0.000 0.000 -0.024 0.013 0.005 0.021 0.002 0.000 0.049 -1.234 0.000 -0.048 1.252 0.000 0.000 0.012 0.009 0.010 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 -0.006 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.030 -0.016 0.000 -0.024 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.005 0.010 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2907594 Edisp (eV): -12.29921 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.68357 1126.68357 1126.68357 Ewald -5137.65746 -8205.48906 -7144.09184 0.00000 -0.00013 372.09053 Hartree 6061.42470 3990.09684 4415.77763 -0.00000 -0.00001 259.74404 E(xc) -2508.39371 -2513.16402 -2509.51405 0.00003 0.00000 1.11122 Local -9176.16908 -4259.05173 -5529.51625 0.00027 0.00004 -614.65798 n-local -683.65272 -692.87674 -683.10353 0.00272 -0.00313 -2.37376 augment 156.66389 170.58001 155.72552 -0.00043 -0.00009 -0.44421 Kinetic 10174.89933 10397.77394 10181.66555 0.06536 -0.00088 -16.31982 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.01863 -15.02039 -13.68553 0.00000 -0.00000 0.42453 ------------------------------------------------------------------------------------- Total -0.22012 -0.46759 -0.05893 0.00000 0.00000 -0.42546 in kB -0.23011 -0.48882 -0.06160 0.00000 0.00000 -0.44478 external pressure = -0.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.58 direct lattice vectors reciprocal lattice vectors 19.912816570 0.000000000 -0.206423023 0.050268884 -0.062210931 0.004820560 9.956408285 8.037172794 -0.103211511 0.000000000 0.124421861 0.000000000 -0.919215485 0.000000000 9.585596191 0.001082526 0.000000000 0.104427002 length of vectors 19.913886467 12.795970658 9.629569640 0.080127389 0.124421861 0.104432613 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 -.107E-05 0.540E+02 0.127E+03 -.103E-04 -.544E+02 0.473E+00 0.000E+00 0.394E+00 0.132E-02 0.123E-06 -.867E-03 0.127E+03 0.107E-05 -.540E+02 -.127E+03 0.103E-04 0.544E+02 -.473E+00 0.000E+00 -.394E+00 -.132E-02 -.123E-06 0.867E-03 -.140E+03 -.133E-05 0.592E+02 0.139E+03 0.195E-04 -.595E+02 0.626E+00 0.847E-21 0.289E+00 -.297E-03 -.172E-06 0.255E-02 0.140E+03 0.133E-05 -.592E+02 -.139E+03 -.195E-04 0.595E+02 -.626E+00 -.847E-21 -.289E+00 0.297E-03 0.172E-06 -.255E-02 -.358E+02 -.743E+02 -.640E+02 0.352E+02 0.737E+02 0.645E+02 0.538E+00 0.542E+00 -.409E+00 -.133E-02 0.127E-02 -.518E-02 0.358E+02 -.743E+02 0.640E+02 -.352E+02 0.737E+02 -.645E+02 -.538E+00 0.542E+00 0.409E+00 0.133E-02 0.127E-02 0.518E-02 0.358E+02 0.743E+02 0.640E+02 -.352E+02 -.737E+02 -.645E+02 -.538E+00 -.542E+00 0.409E+00 0.133E-02 -.127E-02 0.518E-02 -.358E+02 0.743E+02 -.640E+02 0.352E+02 -.737E+02 0.645E+02 0.538E+00 -.542E+00 -.409E+00 -.133E-02 -.127E-02 -.518E-02 -.834E-12 -.237E-14 -.219E-11 0.628E-13 0.129E-13 -.102E-12 -.207E-24 0.000E+00 0.207E-24 0.417E-12 0.875E-12 0.954E-12 0.253E-13 0.377E-13 0.373E-13 0.238E-12 -.215E-13 -.412E-12 -.129E-25 0.000E+00 -.258E-25 -.148E-11 -.521E-13 -.107E-12 -.363E-13 -.774E-14 -.126E-13 0.457E-13 0.179E-12 0.937E-13 0.258E-24 0.000E+00 -.414E-24 0.550E-12 -.740E-12 0.709E-12 0.104E-11 0.311E-11 0.228E-11 0.565E-13 -.151E-12 0.116E-12 0.414E-24 0.000E+00 0.000E+00 -.975E-13 -.761E-12 -.726E-12 -.966E+00 0.865E+00 0.204E+01 0.973E+00 -.699E+00 -.240E+01 -.224E-01 -.150E+00 0.340E+00 0.692E-04 -.308E-03 0.105E-02 0.966E+00 0.865E+00 -.204E+01 -.973E+00 -.699E+00 0.240E+01 0.224E-01 -.150E+00 -.340E+00 -.693E-04 -.308E-03 -.105E-02 0.966E+00 -.865E+00 -.204E+01 -.973E+00 0.699E+00 0.240E+01 0.224E-01 0.150E+00 -.340E+00 -.692E-04 0.308E-03 -.105E-02 -.966E+00 -.865E+00 0.204E+01 0.973E+00 0.699E+00 -.240E+01 -.224E-01 0.150E+00 0.340E+00 0.693E-04 0.308E-03 0.105E-02 -.553E+02 0.439E+01 -.571E+01 0.544E+02 -.635E+01 0.632E+01 0.963E+00 0.204E+01 -.585E+00 -.192E-02 -.243E-02 -.186E-02 0.553E+02 0.439E+01 0.571E+01 -.544E+02 -.635E+01 -.632E+01 -.963E+00 0.204E+01 0.585E+00 0.192E-02 -.243E-02 0.186E-02 0.553E+02 -.439E+01 0.571E+01 -.544E+02 0.635E+01 -.632E+01 -.963E+00 -.204E+01 0.585E+00 0.192E-02 0.243E-02 0.186E-02 -.553E+02 -.439E+01 -.571E+01 0.544E+02 0.635E+01 0.632E+01 0.963E+00 -.204E+01 -.585E+00 -.192E-02 0.243E-02 -.186E-02 0.520E+02 -.374E+01 0.114E+02 -.545E+02 0.520E+01 -.114E+02 0.246E+01 -.146E+01 -.278E-02 -.752E-04 0.136E-02 -.256E-02 -.520E+02 -.374E+01 -.114E+02 0.545E+02 0.520E+01 0.114E+02 -.246E+01 -.146E+01 0.278E-02 0.751E-04 0.136E-02 0.256E-02 -.520E+02 0.374E+01 -.114E+02 0.545E+02 -.520E+01 0.114E+02 -.246E+01 0.146E+01 0.278E-02 0.752E-04 -.136E-02 0.256E-02 0.520E+02 0.374E+01 0.114E+02 -.545E+02 -.520E+01 -.114E+02 0.246E+01 0.146E+01 -.278E-02 -.751E-04 -.136E-02 -.256E-02 0.134E+02 0.374E-06 -.559E+02 -.137E+02 0.104E-04 0.561E+02 0.384E+00 0.000E+00 -.241E+00 -.273E-02 -.111E-06 0.769E-02 -.134E+02 -.374E-06 0.559E+02 0.137E+02 -.104E-04 -.561E+02 -.384E+00 0.000E+00 0.241E+00 0.273E-02 0.111E-06 -.769E-02 0.359E+02 0.816E-06 0.760E+02 -.365E+02 0.787E-05 -.765E+02 0.627E+00 0.000E+00 0.446E+00 -.590E-02 -.164E-06 0.188E-02 -.359E+02 -.816E-06 -.760E+02 0.365E+02 -.787E-05 0.765E+02 -.627E+00 0.000E+00 -.446E+00 0.590E-02 0.164E-06 -.188E-02 0.205E+02 -.816E+02 0.315E+02 -.207E+02 0.818E+02 -.319E+02 0.237E+00 -.177E+00 0.395E+00 -.186E-02 0.229E-02 -.200E-02 -.205E+02 -.816E+02 -.315E+02 0.207E+02 0.818E+02 0.319E+02 -.237E+00 -.177E+00 -.395E+00 0.186E-02 0.229E-02 0.200E-02 -.205E+02 0.816E+02 -.315E+02 0.207E+02 -.818E+02 0.319E+02 -.237E+00 0.177E+00 -.395E+00 0.186E-02 -.229E-02 0.200E-02 0.205E+02 0.816E+02 0.315E+02 -.207E+02 -.818E+02 -.319E+02 0.237E+00 0.177E+00 0.395E+00 -.186E-02 -.229E-02 -.200E-02 0.241E+02 -.227E+03 0.100E+03 -.342E+02 0.262E+03 -.121E+03 0.101E+02 -.352E+02 0.202E+02 -.836E-03 0.217E-02 0.130E-04 -.241E+02 -.227E+03 -.100E+03 0.342E+02 0.262E+03 0.121E+03 -.101E+02 -.352E+02 -.202E+02 0.836E-03 0.217E-02 -.129E-04 -.241E+02 0.227E+03 -.100E+03 0.342E+02 -.262E+03 0.121E+03 -.101E+02 0.352E+02 -.202E+02 0.836E-03 -.217E-02 -.130E-04 0.241E+02 0.227E+03 0.100E+03 -.342E+02 -.262E+03 -.121E+03 0.101E+02 0.352E+02 0.202E+02 -.836E-03 -.217E-02 0.129E-04 0.101E+02 0.236E+03 0.113E+03 -.191E+02 -.272E+03 -.136E+03 0.898E+01 0.360E+02 0.222E+02 -.155E-02 -.180E-02 0.495E-02 -.101E+02 0.236E+03 -.113E+03 0.191E+02 -.272E+03 0.136E+03 -.898E+01 0.360E+02 -.222E+02 0.155E-02 -.180E-02 -.495E-02 -.101E+02 -.236E+03 -.113E+03 0.191E+02 0.272E+03 0.136E+03 -.898E+01 -.360E+02 -.222E+02 0.155E-02 0.180E-02 -.495E-02 0.101E+02 -.236E+03 0.113E+03 -.191E+02 0.272E+03 -.136E+03 0.898E+01 -.360E+02 0.222E+02 -.155E-02 0.180E-02 0.495E-02 0.344E+02 0.140E+02 -.236E+03 -.486E+02 -.159E+02 0.278E+03 0.142E+02 0.184E+01 -.411E+02 0.396E-05 -.112E-02 -.499E-02 -.344E+02 0.140E+02 0.236E+03 0.486E+02 -.159E+02 -.278E+03 -.142E+02 0.184E+01 0.411E+02 -.411E-05 -.112E-02 0.499E-02 -.344E+02 -.140E+02 0.236E+03 0.486E+02 0.159E+02 -.278E+03 -.142E+02 -.184E+01 0.411E+02 -.396E-05 0.112E-02 0.499E-02 0.344E+02 -.140E+02 -.236E+03 -.486E+02 0.159E+02 0.278E+03 0.142E+02 -.184E+01 -.411E+02 0.411E-05 0.112E-02 -.499E-02 -.130E+02 -.204E+03 0.989E+02 0.476E+01 0.238E+03 -.115E+03 0.834E+01 -.340E+02 0.162E+02 -.514E-03 -.187E-02 0.830E-03 0.130E+02 -.204E+03 -.989E+02 -.476E+01 0.238E+03 0.115E+03 -.834E+01 -.340E+02 -.162E+02 0.514E-03 -.187E-02 -.830E-03 0.130E+02 0.204E+03 -.989E+02 -.476E+01 -.238E+03 0.115E+03 -.834E+01 0.340E+02 -.162E+02 0.514E-03 0.187E-02 -.830E-03 -.130E+02 0.204E+03 0.989E+02 0.476E+01 -.238E+03 -.115E+03 0.834E+01 0.340E+02 0.162E+02 -.514E-03 0.187E-02 0.830E-03 0.753E+01 0.195E+03 0.103E+03 -.179E+02 -.228E+03 -.119E+03 0.104E+02 0.323E+02 0.162E+02 -.738E-03 -.110E-02 0.165E-02 -.753E+01 0.195E+03 -.103E+03 0.179E+02 -.228E+03 0.119E+03 -.104E+02 0.323E+02 -.162E+02 0.738E-03 -.110E-02 -.165E-02 -.753E+01 -.195E+03 -.103E+03 0.179E+02 0.228E+03 0.119E+03 -.104E+02 -.323E+02 -.162E+02 0.738E-03 0.110E-02 -.165E-02 0.753E+01 -.195E+03 0.103E+03 -.179E+02 0.228E+03 -.119E+03 0.104E+02 -.323E+02 0.162E+02 -.738E-03 0.110E-02 0.165E-02 0.257E+02 -.122E+02 -.224E+03 -.381E+02 0.138E+02 0.263E+03 0.125E+02 -.165E+01 -.388E+02 0.207E-02 -.488E-03 0.436E-03 -.257E+02 -.122E+02 0.224E+03 0.381E+02 0.138E+02 -.263E+03 -.125E+02 -.165E+01 0.388E+02 -.207E-02 -.488E-03 -.436E-03 -.257E+02 0.122E+02 0.224E+03 0.381E+02 -.138E+02 -.263E+03 -.125E+02 0.165E+01 0.388E+02 -.207E-02 0.488E-03 -.436E-03 0.257E+02 0.122E+02 -.224E+03 -.381E+02 -.138E+02 0.263E+03 0.125E+02 0.165E+01 -.388E+02 0.207E-02 0.488E-03 0.436E-03 -.248E+03 -.461E+02 -.123E+02 0.288E+03 0.524E+02 0.161E+02 -.404E+02 -.630E+01 -.378E+01 -.113E-02 -.142E-02 -.561E-03 0.248E+03 -.461E+02 0.123E+02 -.288E+03 0.524E+02 -.161E+02 0.404E+02 -.630E+01 0.378E+01 0.113E-02 -.142E-02 0.561E-03 0.248E+03 0.461E+02 0.123E+02 -.288E+03 -.524E+02 -.161E+02 0.404E+02 0.630E+01 0.378E+01 0.113E-02 0.142E-02 0.561E-03 -.248E+03 0.461E+02 -.123E+02 0.288E+03 -.524E+02 0.161E+02 -.404E+02 0.630E+01 -.378E+01 -.113E-02 0.142E-02 -.561E-03 -.279E+03 0.166E+02 -.212E+01 0.325E+03 -.182E+02 0.317E+01 -.469E+02 0.155E+01 -.109E+01 -.487E-03 0.896E-03 0.283E-02 0.279E+03 0.166E+02 0.212E+01 -.325E+03 -.182E+02 -.317E+01 0.469E+02 0.155E+01 0.109E+01 0.487E-03 0.896E-03 -.283E-02 0.279E+03 -.166E+02 0.212E+01 -.325E+03 0.182E+02 -.317E+01 0.469E+02 -.155E+01 0.109E+01 0.487E-03 -.896E-03 -.283E-02 -.279E+03 -.166E+02 -.212E+01 0.325E+03 0.182E+02 0.317E+01 -.469E+02 -.155E+01 -.109E+01 -.487E-03 -.896E-03 0.283E-02 -.120E+02 -.157E-05 -.123E+03 -.206E+01 0.204E-05 0.909E+02 0.141E+02 0.000E+00 0.325E+02 -.105E-01 0.261E-06 0.106E-01 0.120E+02 0.157E-05 0.123E+03 0.206E+01 -.204E-05 -.909E+02 -.141E+02 0.000E+00 -.325E+02 0.105E-01 -.261E-06 -.106E-01 0.422E+00 0.306E-05 -.111E+03 -.470E+01 -.407E-06 0.779E+02 0.424E+01 0.000E+00 0.330E+02 0.208E-02 0.197E-07 -.182E-02 -.422E+00 -.306E-05 0.111E+03 0.470E+01 0.407E-06 -.779E+02 -.424E+01 0.000E+00 -.330E+02 -.208E-02 -.197E-07 0.182E-02 0.270E+02 0.528E+02 -.926E+00 -.318E+02 -.209E+02 -.939E+01 0.481E+01 -.319E+02 0.104E+02 -.169E-02 0.587E-03 -.278E-02 -.270E+02 0.528E+02 0.926E+00 0.318E+02 -.209E+02 0.939E+01 -.481E+01 -.319E+02 -.104E+02 0.169E-02 0.587E-03 0.278E-02 -.270E+02 -.528E+02 0.926E+00 0.318E+02 0.209E+02 0.939E+01 -.481E+01 0.319E+02 -.104E+02 0.169E-02 -.587E-03 0.278E-02 0.270E+02 -.528E+02 -.926E+00 -.318E+02 0.209E+02 -.939E+01 0.481E+01 0.319E+02 0.104E+02 -.169E-02 -.587E-03 -.278E-02 0.190E+02 -.106E+03 0.157E+03 -.536E+02 0.992E+02 -.176E+03 0.346E+02 0.685E+01 0.189E+02 0.329E-03 -.992E-03 -.183E-02 -.190E+02 -.106E+03 -.157E+03 0.536E+02 0.992E+02 0.176E+03 -.346E+02 0.685E+01 -.189E+02 -.329E-03 -.992E-03 0.183E-02 -.190E+02 0.106E+03 -.157E+03 0.536E+02 -.992E+02 0.176E+03 -.346E+02 -.685E+01 -.189E+02 -.329E-03 0.992E-03 0.183E-02 0.190E+02 0.106E+03 0.157E+03 -.536E+02 -.992E+02 -.176E+03 0.346E+02 -.685E+01 0.189E+02 0.329E-03 0.992E-03 -.183E-02 0.232E+02 0.105E+03 0.115E+03 -.604E+02 -.934E+02 -.118E+03 0.372E+02 -.118E+02 0.277E+01 0.290E-02 0.200E-02 -.151E-01 -.232E+02 0.105E+03 -.115E+03 0.604E+02 -.934E+02 0.118E+03 -.372E+02 -.118E+02 -.277E+01 -.290E-02 0.200E-02 0.151E-01 -.232E+02 -.105E+03 -.115E+03 0.604E+02 0.934E+02 0.118E+03 -.372E+02 0.118E+02 -.277E+01 -.290E-02 -.200E-02 0.151E-01 0.232E+02 -.105E+03 0.115E+03 -.604E+02 0.934E+02 -.118E+03 0.372E+02 0.118E+02 0.277E+01 0.290E-02 -.200E-02 -.151E-01 -.167E+02 0.358E+02 -.285E+02 0.383E+02 -.139E+02 0.415E+02 -.215E+02 -.220E+02 -.130E+02 -.119E-02 -.149E-02 0.298E-02 0.167E+02 0.358E+02 0.285E+02 -.383E+02 -.139E+02 -.415E+02 0.215E+02 -.220E+02 0.130E+02 0.119E-02 -.149E-02 -.298E-02 0.167E+02 -.358E+02 0.285E+02 -.383E+02 0.139E+02 -.415E+02 0.215E+02 0.220E+02 0.130E+02 0.119E-02 0.149E-02 -.298E-02 -.167E+02 -.358E+02 -.285E+02 0.383E+02 0.139E+02 0.415E+02 -.215E+02 0.220E+02 -.130E+02 -.119E-02 0.149E-02 0.298E-02 0.326E+02 -.415E-05 -.525E+02 -.610E+02 -.129E-05 0.295E+02 0.284E+02 0.000E+00 0.230E+02 0.293E-02 0.401E-07 -.714E-02 -.326E+02 0.415E-05 0.525E+02 0.610E+02 0.129E-05 -.295E+02 -.284E+02 0.000E+00 -.230E+02 -.293E-02 -.401E-07 0.714E-02 -.737E+02 0.138E-05 -.374E+02 0.817E+02 0.375E-07 0.389E+02 -.792E+01 0.000E+00 -.145E+01 -.268E-04 -.193E-07 0.109E-02 0.737E+02 -.138E-05 0.374E+02 -.817E+02 -.375E-07 -.389E+02 0.792E+01 0.000E+00 0.145E+01 0.268E-04 0.193E-07 -.109E-02 0.313E+02 -.597E-06 -.941E+02 -.353E+02 0.456E-06 0.102E+03 0.403E+01 0.000E+00 -.746E+01 0.998E-04 0.888E-08 0.420E-03 -.313E+02 0.597E-06 0.941E+02 0.353E+02 -.456E-06 -.102E+03 -.403E+01 0.000E+00 0.746E+01 -.998E-04 -.888E-08 -.420E-03 -.533E+02 -.250E-06 -.393E+02 0.601E+02 0.357E-07 0.421E+02 -.679E+01 0.000E+00 -.281E+01 0.629E-04 0.691E-08 -.987E-04 0.533E+02 0.250E-06 0.393E+02 -.601E+02 -.357E-07 -.421E+02 0.679E+01 0.000E+00 0.281E+01 -.629E-04 -.691E-08 0.987E-04 0.481E+02 0.246E-07 -.900E+02 -.532E+02 0.150E-06 0.967E+02 0.518E+01 0.000E+00 -.666E+01 0.100E-03 0.581E-08 -.655E-04 -.481E+02 -.246E-07 0.900E+02 0.532E+02 -.150E-06 -.967E+02 -.518E+01 0.000E+00 0.666E+01 -.100E-03 -.581E-08 0.655E-04 -.358E+02 0.269E+02 -.491E+02 0.401E+02 -.288E+02 0.542E+02 -.435E+01 0.188E+01 -.516E+01 -.466E-04 0.275E-04 -.294E-03 0.358E+02 0.269E+02 0.491E+02 -.401E+02 -.288E+02 -.542E+02 0.435E+01 0.188E+01 0.516E+01 0.466E-04 0.275E-04 0.294E-03 0.358E+02 -.269E+02 0.491E+02 -.401E+02 0.288E+02 -.542E+02 0.435E+01 -.188E+01 0.516E+01 0.466E-04 -.275E-04 0.294E-03 -.358E+02 -.269E+02 -.491E+02 0.401E+02 0.288E+02 0.542E+02 -.435E+01 -.188E+01 -.516E+01 -.466E-04 -.275E-04 -.294E-03 0.416E+02 0.656E+02 0.187E+02 -.458E+02 -.718E+02 -.205E+02 0.418E+01 0.615E+01 0.178E+01 -.703E-03 -.255E-03 -.644E-03 -.416E+02 0.656E+02 -.187E+02 0.458E+02 -.718E+02 0.205E+02 -.418E+01 0.615E+01 -.178E+01 0.703E-03 -.255E-03 0.644E-03 -.416E+02 -.656E+02 -.187E+02 0.458E+02 0.718E+02 0.205E+02 -.418E+01 -.615E+01 -.178E+01 0.703E-03 0.255E-03 0.644E-03 0.416E+02 -.656E+02 0.187E+02 -.458E+02 0.718E+02 -.205E+02 0.418E+01 -.615E+01 0.178E+01 -.703E-03 0.255E-03 -.644E-03 -.631E+02 -.189E+02 0.459E+02 0.701E+02 0.186E+02 -.494E+02 -.701E+01 0.276E+00 0.346E+01 -.215E-03 -.120E-03 0.129E-03 0.631E+02 -.189E+02 -.459E+02 -.701E+02 0.186E+02 0.494E+02 0.701E+01 0.276E+00 -.346E+01 0.215E-03 -.120E-03 -.129E-03 0.631E+02 0.189E+02 -.459E+02 -.701E+02 -.186E+02 0.494E+02 0.701E+01 -.276E+00 -.346E+01 0.215E-03 0.120E-03 -.129E-03 -.631E+02 0.189E+02 0.459E+02 0.701E+02 -.186E+02 -.494E+02 -.701E+01 -.276E+00 0.346E+01 -.215E-03 0.120E-03 0.129E-03 -.175E+02 -.454E+02 -.242E+02 0.187E+02 0.489E+02 0.310E+02 -.112E+01 -.353E+01 -.691E+01 -.763E-05 -.287E-03 0.978E-04 0.175E+02 -.454E+02 0.242E+02 -.187E+02 0.489E+02 -.310E+02 0.112E+01 -.353E+01 0.691E+01 0.761E-05 -.287E-03 -.978E-04 0.175E+02 0.454E+02 0.242E+02 -.187E+02 -.489E+02 -.310E+02 0.112E+01 0.353E+01 0.691E+01 0.763E-05 0.287E-03 -.978E-04 -.175E+02 0.454E+02 -.242E+02 0.187E+02 -.489E+02 0.310E+02 -.112E+01 0.353E+01 -.691E+01 -.761E-05 0.287E-03 0.978E-04 -.524E+02 0.257E+02 0.659E+02 0.579E+02 -.260E+02 -.722E+02 -.556E+01 0.181E+00 0.630E+01 -.520E-03 -.378E-03 -.460E-03 0.524E+02 0.257E+02 -.659E+02 -.579E+02 -.260E+02 0.722E+02 0.556E+01 0.181E+00 -.630E+01 0.520E-03 -.378E-03 0.460E-03 0.524E+02 -.257E+02 -.659E+02 -.579E+02 0.260E+02 0.722E+02 0.556E+01 -.181E+00 -.630E+01 0.520E-03 0.378E-03 0.460E-03 -.524E+02 -.257E+02 0.659E+02 0.579E+02 0.260E+02 -.722E+02 -.556E+01 -.181E+00 0.630E+01 -.520E-03 0.378E-03 -.460E-03 -.326E+02 0.508E+02 -.235E+02 0.354E+02 -.548E+02 0.297E+02 -.286E+01 0.408E+01 -.627E+01 -.130E-04 -.442E-03 -.858E-03 0.326E+02 0.508E+02 0.235E+02 -.354E+02 -.548E+02 -.297E+02 0.286E+01 0.408E+01 0.627E+01 0.130E-04 -.442E-03 0.858E-03 0.326E+02 -.508E+02 0.235E+02 -.354E+02 0.548E+02 -.297E+02 0.286E+01 -.408E+01 0.627E+01 0.130E-04 0.442E-03 0.858E-03 -.326E+02 -.508E+02 -.235E+02 0.354E+02 0.548E+02 0.297E+02 -.286E+01 -.408E+01 -.627E+01 -.130E-04 0.442E-03 -.858E-03 -.254E+01 0.802E+02 -.311E+01 0.324E+01 -.879E+02 0.252E+01 -.729E+00 0.767E+01 0.577E+00 -.211E-03 0.433E-04 0.426E-03 0.254E+01 0.802E+02 0.311E+01 -.324E+01 -.879E+02 -.252E+01 0.729E+00 0.767E+01 -.577E+00 0.211E-03 0.433E-04 -.426E-03 0.254E+01 -.802E+02 0.311E+01 -.324E+01 0.879E+02 -.252E+01 0.729E+00 -.767E+01 -.577E+00 0.211E-03 -.433E-04 -.426E-03 -.254E+01 -.802E+02 -.311E+01 0.324E+01 0.879E+02 0.252E+01 -.729E+00 -.767E+01 0.577E+00 -.211E-03 -.433E-04 0.426E-03 0.467E+02 -.103E+02 0.216E+02 -.535E+02 0.120E+02 -.255E+02 0.677E+01 -.179E+01 0.385E+01 0.175E-04 -.236E-03 0.583E-03 -.467E+02 -.103E+02 -.216E+02 0.535E+02 0.120E+02 0.255E+02 -.677E+01 -.179E+01 -.385E+01 -.175E-04 -.236E-03 -.583E-03 -.467E+02 0.103E+02 -.216E+02 0.535E+02 -.120E+02 0.255E+02 -.677E+01 0.179E+01 -.385E+01 -.175E-04 0.236E-03 -.583E-03 0.467E+02 0.103E+02 0.216E+02 -.535E+02 -.120E+02 -.255E+02 0.677E+01 0.179E+01 0.385E+01 0.175E-04 0.236E-03 0.583E-03 -.598E+02 -.686E-06 0.156E+02 0.668E+02 -.130E-05 -.181E+02 -.708E+01 0.000E+00 0.245E+01 -.346E-03 0.194E-07 -.221E-03 0.598E+02 0.686E-06 -.156E+02 -.668E+02 0.130E-05 0.181E+02 0.708E+01 0.000E+00 -.245E+01 0.346E-03 -.194E-07 0.221E-03 0.130E+02 0.865E-07 -.803E+02 -.135E+02 -.122E-06 0.884E+02 0.401E+00 -.212E-21 -.814E+01 0.189E-04 0.141E-07 0.137E-03 -.130E+02 -.865E-07 0.803E+02 0.135E+02 0.122E-06 -.884E+02 -.401E+00 0.212E-21 0.814E+01 -.189E-04 -.141E-07 -.137E-03 ----------------------------------------------------------------------------------------------- 0.267E-10 0.180E-09 0.917E-10 -.178E-13 0.529E-12 0.256E-12 0.266E-14 0.444E-14 0.000E+00 -.156E-10 -.289E-10 0.160E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43634 -0.00000 3.87006 0.007794 -0.000000 0.002280 5.55726 -0.00000 5.50911 -0.007794 -0.000000 -0.002280 2.94538 -0.00000 8.91770 -0.002848 -0.000000 0.001530 16.04822 -0.00000 0.46148 0.002848 -0.000000 -0.001530 23.02596 4.94088 7.81667 0.000420 -0.000645 -0.002090 15.88046 4.94088 1.35608 -0.000420 -0.000645 0.002090 5.92405 3.09629 1.45929 -0.000420 0.000645 0.002090 13.06955 3.09629 7.91988 0.000420 0.000645 -0.002090 9.49680 -0.00000 4.68959 0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.51860 4.01859 4.74119 0.000000 -0.000000 0.000000 14.47500 4.01859 4.63798 0.000000 -0.000000 0.000000 19.71980 4.02116 2.15512 -0.018390 -0.007581 -0.016009 19.18662 4.02116 7.01763 0.018390 -0.007581 0.016009 9.23021 4.01601 7.12085 0.018390 0.007581 0.016009 9.76339 4.01601 2.25833 -0.018390 0.007581 -0.016009 21.34672 5.28226 4.73476 0.027629 0.067105 0.040333 17.55970 5.28226 4.43799 -0.027629 0.067105 -0.040333 7.60329 2.75491 4.54120 -0.027629 -0.067105 -0.040333 11.39031 2.75491 4.83797 0.027629 -0.067105 0.040333 17.06166 2.75578 9.27916 -0.024222 -0.006056 0.065452 21.84476 2.75578 -0.10641 0.024222 -0.006056 -0.065452 11.88835 5.28139 -0.00320 0.024222 0.006056 -0.065452 7.10525 5.28139 9.38237 -0.024222 0.006056 0.065452 3.89574 -0.00000 2.58455 0.001100 -0.000000 -0.002940 15.09786 -0.00000 6.79462 -0.001100 -0.000000 0.002940 2.27584 -0.00000 5.83470 0.007193 -0.000000 0.001784 16.71777 -0.00000 3.54448 -0.007193 -0.000000 -0.001784 23.43501 6.24761 1.02754 0.008673 -0.004778 -0.002761 15.47141 6.24761 8.14521 -0.008673 -0.004778 0.002761 5.51500 1.78956 8.24842 -0.008673 0.004778 0.002761 13.47860 1.78956 1.13075 0.008673 0.004778 -0.002761 20.45962 3.86660 8.60646 0.004384 -0.026091 0.001913 18.44680 3.86660 0.56629 -0.004384 -0.026091 -0.001913 8.49039 4.17057 0.66950 -0.004384 0.026091 -0.001913 10.50321 4.17057 8.70967 0.004384 0.026091 0.001913 20.93369 4.17435 3.84684 -0.013565 -0.040306 -0.055834 17.97273 4.17435 5.32591 0.013565 -0.040306 0.055834 8.01632 3.86283 5.42912 0.013565 0.040306 0.055834 10.97728 3.86283 3.95005 -0.013565 0.040306 -0.055834 20.76940 5.09857 6.08057 -0.002002 -0.001452 0.026652 18.13702 5.09857 3.09218 0.002002 -0.001452 -0.026652 8.18061 2.93860 3.19539 0.002002 0.001452 -0.026652 10.81299 2.93860 6.18379 -0.002002 0.001452 0.026652 20.90339 6.59787 4.14802 0.004909 -0.024033 -0.009707 18.00303 6.59787 5.02473 -0.004909 -0.024033 0.009707 8.04662 1.43931 5.12794 -0.004909 0.024033 0.009707 10.94698 1.43931 4.25123 0.004909 0.024033 -0.009707 20.40971 1.45313 8.90744 0.019787 0.021802 0.008278 18.49671 1.45313 0.26531 -0.019787 0.021802 -0.008278 8.54030 6.58404 0.36852 -0.019787 -0.021802 -0.008278 10.45330 6.58404 9.01065 0.019787 -0.021802 0.008278 21.30994 2.95882 1.27117 -0.021787 0.010769 0.048016 17.59648 2.95882 7.90158 0.021787 0.010769 -0.048016 7.64007 5.07835 8.00479 0.021787 -0.010769 -0.048016 11.35353 5.07835 1.37438 -0.021787 -0.010769 0.048016 22.83455 5.35091 4.83292 -0.015038 -0.008553 0.002643 16.07186 5.35091 4.33983 0.015038 -0.008553 -0.002643 6.11546 2.68626 4.44304 0.015038 0.008553 -0.002643 12.87815 2.68626 4.93613 -0.015038 0.008553 0.002643 3.40316 2.70290 0.11981 -0.034114 -0.000832 -0.009034 15.59045 2.70290 9.25936 0.034114 -0.000832 0.009034 25.54685 5.33428 9.15615 0.034114 0.000832 0.009034 13.35956 5.33428 0.01660 -0.034114 0.000832 -0.009034 0.71617 -0.00000 1.94834 -0.016384 -0.000000 0.006359 18.27743 -0.00000 7.43084 0.016384 -0.000000 -0.006359 10.02296 -0.00000 6.65299 -0.035512 -0.000000 0.023896 8.97065 -0.00000 2.72619 0.035512 -0.000000 -0.023896 3.67028 2.74845 6.13947 0.033321 -0.021326 0.047586 15.32332 2.74845 3.23971 -0.033321 -0.021326 -0.047586 25.27973 5.28872 3.13650 -0.033321 0.021326 -0.047586 13.62669 5.28872 6.03625 0.033321 0.021326 0.047586 20.44448 5.84797 1.50602 -0.028417 -0.002553 0.028928 18.46193 5.84797 7.66673 0.028417 -0.002553 -0.028928 8.50553 2.18921 7.76994 0.028417 0.002553 -0.028928 10.48808 2.18921 1.60923 -0.028417 0.002553 0.028928 19.86978 2.21096 6.23609 -0.009683 0.016426 0.019549 19.03663 2.21096 2.93666 0.009683 0.016426 -0.019549 9.08022 5.82621 3.03987 0.009683 -0.016426 -0.019549 9.91338 5.82621 6.33930 -0.009683 -0.016426 0.019549 3.61119 2.99830 3.20799 0.015104 -0.006408 0.015216 15.38241 2.99830 6.17118 -0.015104 -0.006408 -0.015216 25.33882 5.03887 6.06797 -0.015104 0.006408 -0.015216 13.56760 5.03887 3.10478 0.015104 0.006408 0.015216 12.30710 -0.00000 7.91249 0.039432 -0.000000 0.038953 6.68650 -0.00000 1.46669 -0.039432 -0.000000 -0.038953 1.67936 -0.00000 2.14177 0.024819 -0.000000 0.004577 17.31424 -0.00000 7.23741 -0.024819 -0.000000 -0.004577 0.26535 -0.00000 2.80916 0.002427 -0.000000 -0.011684 18.72826 -0.00000 6.57001 -0.002427 -0.000000 0.011684 10.94056 -0.00000 7.04930 0.014004 -0.000000 -0.021797 8.05304 -0.00000 2.32987 -0.014004 -0.000000 0.021797 9.43011 -0.00000 7.42328 0.007963 -0.000000 -0.018110 9.56349 -0.00000 1.95589 -0.007963 -0.000000 0.018110 4.29148 2.45680 6.87734 -0.034000 0.011539 -0.045678 14.70212 2.45680 2.50183 0.034000 0.011539 0.045678 24.65853 5.58037 2.39862 0.034000 -0.011539 0.045678 14.24789 5.58037 6.77413 -0.034000 -0.011539 -0.045678 3.14128 1.93884 5.91777 -0.000569 -0.000498 -0.000060 15.85232 1.93884 3.46141 0.000569 -0.000498 0.000060 25.80872 6.09833 3.35819 0.000569 0.000498 0.000060 13.09769 6.09833 5.81456 -0.000569 0.000498 -0.000060 21.34168 5.81605 1.09091 0.019774 0.002066 -0.015522 17.56474 5.81605 8.08184 -0.019774 0.002066 0.015522 7.60833 2.22112 8.18505 -0.019774 -0.002066 0.015522 11.38527 2.22112 1.19412 0.019774 -0.002066 -0.015522 20.60859 6.28979 2.37530 0.003151 -0.002309 -0.019184 18.29783 6.28979 6.79745 -0.003151 -0.002309 0.019184 8.34142 1.74739 6.90067 -0.003151 0.002309 0.019184 10.65218 1.74739 2.47851 0.003151 0.002309 -0.019184 20.53184 2.18560 5.52148 0.002217 0.002930 -0.015825 18.37458 2.18560 3.65127 -0.002217 0.002930 0.015825 8.41817 5.85157 3.75448 -0.002217 -0.002930 0.015825 10.57543 5.85157 5.62469 0.002217 -0.002930 -0.015825 20.24580 1.70749 6.99616 -0.002285 0.007154 -0.015857 18.66062 1.70749 2.17659 0.002285 0.007154 0.015857 8.70421 6.32968 2.27980 0.002285 -0.007154 0.015857 10.28939 6.32968 7.09937 -0.002285 -0.007154 -0.015857 3.69582 2.01550 3.12812 0.002044 -0.001123 0.000276 15.29779 2.01550 6.25105 -0.002044 -0.001123 -0.000276 25.25419 6.02167 6.14784 -0.002044 0.001123 -0.000276 13.65222 6.02167 3.02491 0.002044 0.001123 0.000276 22.68576 3.20661 2.52483 -0.013843 0.011258 -0.010453 16.22066 3.20661 6.64792 0.013843 0.011258 0.010453 6.26425 4.83056 6.75114 0.013843 -0.011258 0.010453 12.72935 4.83056 2.62804 -0.013843 -0.011258 -0.010453 13.25456 -0.00000 7.61611 -0.003360 -0.000000 -0.032077 5.73905 -0.00000 1.76306 0.003360 -0.000000 0.032077 12.28623 -0.00000 8.89332 -0.019594 -0.000000 -0.003382 6.70737 -0.00000 0.48585 0.019594 -0.000000 0.003382 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8550481510 eV energy without entropy= -689.8550481510 energy(sigma->0) = -689.85504815 d Force =-0.2620543E-03[-0.116E-02, 0.631E-03] d Energy =-0.4332111E-03 0.171E-03 d Force = 0.4103722E+00[ 0.395E+00, 0.426E+00] d Ewald = 0.3509247E+00 0.594E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8986121E-03 (-0.9847584E-01) number of electron 560.0000000 magnetization augmentation part 35.0812533 magnetization free energy = -0.677554940990E+03 energy without entropy= -0.677554940990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1955070E-02 (-0.2233414E-02) number of electron 560.0000000 magnetization augmentation part 35.0824537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9040 0.9040 free energy = -0.677556896060E+03 energy without entropy= -0.677556896060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1522867E-03 (-0.4309969E-04) number of electron 560.0000000 magnetization augmentation part 35.0817809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 1.0776 1.7316 free energy = -0.677556743774E+03 energy without entropy= -0.677556743774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5255246E-04 (-0.3388997E-04) number of electron 560.0000000 magnetization augmentation part 35.0813774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 2.0686 1.0697 0.9397 free energy = -0.677556691221E+03 energy without entropy= -0.677556691221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1288172E-05 (-0.5109423E-05) number of electron 560.0000000 magnetization augmentation part 35.0813774 magnetization free energy = -0.677556692509E+03 energy without entropy= -0.677556692509E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5369 2 -35.5369 3 -35.1534 4 -35.1534 5 -35.0885 6 -35.0885 7 -35.0885 8 -35.0885 9 -39.1776 10 -39.2083 11 -39.0910 12 -39.0910 13 -39.0832 14 -39.0832 15 -39.0832 16 -39.0832 17 -95.1659 18 -95.1659 19 -95.1659 20 -95.1659 21 -94.8694 22 -94.8694 23 -94.8694 24 -94.8694 25 -93.8930 26 -93.8930 27 -93.3510 28 -93.3510 29 -93.2631 30 -93.2631 31 -93.2631 32 -93.2631 33 -74.4312 34 -74.4312 35 -74.4312 36 -74.4312 37 -74.6672 38 -74.6672 39 -74.6672 40 -74.6672 41 -74.6467 42 -74.6467 43 -74.6467 44 -74.6467 45 -74.8451 46 -74.8451 47 -74.8451 48 -74.8451 49 -74.6007 50 -74.6007 51 -74.6007 52 -74.6007 53 -74.5330 54 -74.5330 55 -74.5330 56 -74.5330 57 -74.7342 58 -74.7342 59 -74.7342 60 -74.7342 61 -74.1971 62 -74.1971 63 -74.1971 64 -74.1971 65 -75.2507 66 -75.2507 67 -74.9227 68 -74.9227 69 -75.1328 70 -75.1329 71 -75.1328 72 -75.1329 73 -74.8737 74 -74.8737 75 -74.8737 76 -74.8737 77 -75.3756 78 -75.3756 79 -75.3756 80 -75.3756 81 -75.1623 82 -75.1623 83 -75.1623 84 -75.1623 85 -75.1217 86 -75.1217 87 -38.7756 88 -38.7756 89 -39.1579 90 -39.1579 91 -38.0656 92 -38.0656 93 -38.9974 94 -38.9974 95 -38.2747 96 -38.2747 97 -38.2747 98 -38.2747 99 -38.5984 100 -38.5984 101 -38.5984 102 -38.5984 103 -38.2598 104 -38.2598 105 -38.2598 106 -38.2598 107 -38.5166 108 -38.5166 109 -38.5166 110 -38.5166 111 -39.1345 112 -39.1345 113 -39.1345 114 -39.1345 115 -38.8324 116 -38.8324 117 -38.8324 118 -38.8324 119 -38.6428 120 -38.6428 121 -38.6428 122 -38.6428 123 -38.5095 124 -38.5095 125 -38.5095 126 -38.5095 127 -38.6233 128 -38.6233 129 -38.7938 130 -38.7938 E-fermi : -0.1681 XC(G=0): -8.5155 alpha+bet : -7.6873 Fermi energy: -0.1681410160 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2530 2.00000 2 -28.2530 2.00000 3 -27.8876 2.00000 4 -27.8875 2.00000 5 -27.8172 2.00000 6 -27.8171 2.00000 7 -27.8112 2.00000 8 -27.8112 2.00000 9 -23.5846 2.00000 10 -23.5760 2.00000 11 -23.5183 2.00000 12 -23.5155 2.00000 13 -23.2652 2.00000 14 -23.2597 2.00000 15 -23.2057 2.00000 16 -23.2013 2.00000 17 -20.1373 2.00000 18 -20.1116 2.00000 19 -20.0781 2.00000 20 -20.0532 2.00000 21 -19.9709 2.00000 22 -19.9518 2.00000 23 -19.9277 2.00000 24 -19.9234 2.00000 25 -19.8921 2.00000 26 -19.8718 2.00000 27 -19.8316 2.00000 28 -19.8298 2.00000 29 -19.7409 2.00000 30 -19.7373 2.00000 31 -19.7140 2.00000 32 -19.7011 2.00000 33 -19.6985 2.00000 34 -19.6863 2.00000 35 -19.6748 2.00000 36 -19.6606 2.00000 37 -19.4475 2.00000 38 -19.4142 2.00000 39 -19.4018 2.00000 40 -19.3932 2.00000 41 -19.3526 2.00000 42 -19.3514 2.00000 43 -19.3256 2.00000 44 -19.3210 2.00000 45 -19.3080 2.00000 46 -19.3032 2.00000 47 -19.2531 2.00000 48 -19.2413 2.00000 49 -19.2181 2.00000 50 -19.1787 2.00000 51 -19.1138 2.00000 52 -19.0973 2.00000 53 -19.0920 2.00000 54 -19.0774 2.00000 55 -19.0298 2.00000 56 -19.0278 2.00000 57 -19.0246 2.00000 58 -19.0083 2.00000 59 -18.9749 2.00000 60 -18.9537 2.00000 61 -18.9178 2.00000 62 -18.8934 2.00000 63 -13.5420 2.00000 64 -13.5407 2.00000 65 -13.0103 2.00000 66 -13.0053 2.00000 67 -12.9317 2.00000 68 -12.9296 2.00000 69 -12.8758 2.00000 70 -12.8730 2.00000 71 -11.7535 2.00000 72 -11.7520 2.00000 73 -11.7519 2.00000 74 -11.7517 2.00000 75 -11.7275 2.00000 76 -11.7273 2.00000 77 -11.4239 2.00000 78 -11.4176 2.00000 79 -11.4004 2.00000 80 -11.3954 2.00000 81 -11.3885 2.00000 82 -11.3883 2.00000 83 -11.3795 2.00000 84 -11.3751 2.00000 85 -11.3565 2.00000 86 -11.3557 2.00000 87 -11.3305 2.00000 88 -11.3261 2.00000 89 -11.3039 2.00000 90 -11.3011 2.00000 91 -11.3011 2.00000 92 -11.2985 2.00000 93 -11.2898 2.00000 94 -11.2871 2.00000 95 -9.6276 2.00000 96 -9.4595 2.00000 97 -9.4191 2.00000 98 -9.2558 2.00000 99 -9.2542 2.00000 100 -9.0217 2.00000 101 -9.0117 2.00000 102 -8.8631 2.00000 103 -8.1833 2.00000 104 -8.0529 2.00000 105 -7.9751 2.00000 106 -7.8996 2.00000 107 -7.8959 2.00000 108 -7.8651 2.00000 109 -7.8140 2.00000 110 -7.7880 2.00000 111 -7.7833 2.00000 112 -7.6926 2.00000 113 -7.6751 2.00000 114 -7.6500 2.00000 115 -7.6351 2.00000 116 -7.6208 2.00000 117 -7.5668 2.00000 118 -7.5373 2.00000 119 -7.4960 2.00000 120 -7.4884 2.00000 121 -7.4296 2.00000 122 -7.3462 2.00000 123 -7.3459 2.00000 124 -7.2386 2.00000 125 -7.1553 2.00000 126 -7.1545 2.00000 127 -7.1241 2.00000 128 -7.0386 2.00000 129 -6.9447 2.00000 130 -6.9002 2.00000 131 -6.8097 2.00000 132 -6.8041 2.00000 133 -6.7696 2.00000 134 -6.7460 2.00000 135 -6.7008 2.00000 136 -6.6685 2.00000 137 -6.5484 2.00000 138 -6.5410 2.00000 139 -6.5404 2.00000 140 -6.4198 2.00000 141 -6.3974 2.00000 142 -6.3909 2.00000 143 -6.2717 2.00000 144 -6.2644 2.00000 145 -6.1060 2.00000 146 -6.1022 2.00000 147 -5.9170 2.00000 148 -5.8773 2.00000 149 -5.5360 2.00000 150 -5.5005 2.00000 151 -5.3657 2.00000 152 -5.3470 2.00000 153 -5.1362 2.00000 154 -5.0761 2.00000 155 -5.0686 2.00000 156 -5.0168 2.00000 157 -5.0088 2.00000 158 -4.8493 2.00000 159 -4.7532 2.00000 160 -4.7366 2.00000 161 -4.7341 2.00000 162 -4.6299 2.00000 163 -4.6133 2.00000 164 -4.5760 2.00000 165 -4.5100 2.00000 166 -4.4838 2.00000 167 -4.3273 2.00000 168 -4.3116 2.00000 169 -3.9823 2.00000 170 -3.8881 2.00000 171 -3.8555 2.00000 172 -3.8248 2.00000 173 -3.7887 2.00000 174 -3.7628 2.00000 175 -3.6841 2.00000 176 -3.6582 2.00000 177 -3.6360 2.00000 178 -3.6030 2.00000 179 -3.5661 2.00000 180 -3.5168 2.00000 181 -3.4280 2.00000 182 -3.4121 2.00000 183 -3.4067 2.00000 184 -3.4036 2.00000 185 -3.3662 2.00000 186 -3.3455 2.00000 187 -3.3239 2.00000 188 -3.2907 2.00000 189 -3.2853 2.00000 190 -3.2605 2.00000 191 -3.2087 2.00000 192 -3.1604 2.00000 193 -3.1424 2.00000 194 -3.1231 2.00000 195 -3.0807 2.00000 196 -3.0116 2.00000 197 -2.9932 2.00000 198 -2.9908 2.00000 199 -2.9669 2.00000 200 -2.9137 2.00000 201 -2.8975 2.00000 202 -2.8311 2.00000 203 -2.7633 2.00000 204 -2.7565 2.00000 205 -2.7459 2.00000 206 -2.7079 2.00000 207 -2.6968 2.00000 208 -2.6843 2.00000 209 -2.5655 2.00000 210 -2.5499 2.00000 211 -2.4672 2.00000 212 -2.4416 2.00000 213 -2.4304 2.00000 214 -2.4237 2.00000 215 -2.3738 2.00000 216 -2.3577 2.00000 217 -2.3499 2.00000 218 -2.2848 2.00000 219 -2.2697 2.00000 220 -2.1979 2.00000 221 -2.1198 2.00000 222 -2.1033 2.00000 223 -2.1002 2.00000 224 -1.9721 2.00000 225 -1.9703 2.00000 226 -1.9556 2.00000 227 -1.9345 2.00000 228 -1.9270 2.00000 229 -1.7179 2.00000 230 -1.7114 2.00000 231 -1.7098 2.00000 232 -1.6873 2.00000 233 -1.6549 2.00000 234 -1.6507 2.00000 235 -1.6033 2.00000 236 -1.5620 2.00000 237 -1.4606 2.00000 238 -1.4599 2.00000 239 -1.4553 2.00000 240 -1.3839 2.00000 241 -1.3511 2.00000 242 -1.3425 2.00000 243 -1.3355 2.00000 244 -1.3323 2.00000 245 -1.2951 2.00000 246 -1.2515 2.00000 247 -1.2503 2.00000 248 -1.2293 2.00000 249 -1.2250 2.00000 250 -1.2062 2.00000 251 -1.1687 2.00000 252 -1.1379 2.00000 253 -1.1236 2.00000 254 -1.1108 2.00000 255 -1.1009 2.00000 256 -1.0897 2.00000 257 -1.0717 2.00000 258 -1.0619 2.00000 259 -1.0383 2.00000 260 -1.0336 2.00000 261 -1.0179 2.00000 262 -1.0139 2.00000 263 -1.0124 2.00000 264 -1.0053 2.00000 265 -0.9929 2.00000 266 -0.9778 2.00000 267 -0.9303 2.00000 268 -0.9229 2.00000 269 -0.8993 2.00000 270 -0.8738 2.00000 271 -0.8352 2.00000 272 -0.8350 2.00000 273 -0.8290 2.00000 274 -0.8010 2.00000 275 -0.7260 2.00000 276 -0.7210 2.00000 277 -0.7206 2.00000 278 -0.7177 2.00000 279 -0.5265 2.00000 280 -0.5156 2.00000 281 4.4162 0.00000 282 5.5493 0.00000 283 5.7260 0.00000 284 6.0297 0.00000 285 6.1470 0.00000 286 6.3124 0.00000 287 6.3759 0.00000 288 6.4419 0.00000 289 6.5852 0.00000 290 6.6724 0.00000 291 6.7940 0.00000 292 6.8752 0.00000 293 6.9478 0.00000 294 6.9667 0.00000 295 7.1086 0.00000 296 7.1397 0.00000 297 7.1599 0.00000 298 7.2095 0.00000 299 7.3712 0.00000 300 7.4342 0.00000 301 7.4446 0.00000 302 7.4531 0.00000 303 7.5327 0.00000 304 7.5358 0.00000 305 7.5539 0.00000 306 7.5900 0.00000 307 7.5920 0.00000 308 7.6826 0.00000 309 7.7279 0.00000 310 7.7450 0.00000 311 7.7863 0.00000 312 7.7885 0.00000 313 7.8039 0.00000 314 7.8943 0.00000 315 7.8992 0.00000 316 7.8993 0.00000 317 7.9550 0.00000 318 7.9599 0.00000 319 7.9910 0.00000 320 8.0221 0.00000 321 8.0347 0.00000 322 8.0779 0.00000 323 8.1078 0.00000 324 8.1795 0.00000 325 8.2181 0.00000 326 8.2201 0.00000 327 8.2290 0.00000 328 8.2449 0.00000 329 8.3257 0.00000 330 8.3607 0.00000 331 8.4080 0.00000 332 8.4504 0.00000 333 8.4568 0.00000 334 8.4707 0.00000 335 8.4882 0.00000 336 8.5405 0.00000 337 8.5562 0.00000 338 8.5692 0.00000 339 8.6649 0.00000 340 8.6893 0.00000 341 8.6917 0.00000 342 8.7192 0.00000 343 8.7310 0.00000 344 8.7511 0.00000 345 8.7802 0.00000 346 8.8164 0.00000 347 8.8556 0.00000 348 8.8962 0.00000 349 8.9115 0.00000 350 8.9943 0.00000 351 8.9952 0.00000 352 9.0045 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2530 2.00000 2 -28.2530 2.00000 3 -27.8876 2.00000 4 -27.8876 2.00000 5 -27.8172 2.00000 6 -27.8172 2.00000 7 -27.8112 2.00000 8 -27.8112 2.00000 9 -23.5839 2.00000 10 -23.5768 2.00000 11 -23.5191 2.00000 12 -23.5147 2.00000 13 -23.2656 2.00000 14 -23.2593 2.00000 15 -23.2053 2.00000 16 -23.2017 2.00000 17 -20.1372 2.00000 18 -20.1112 2.00000 19 -20.0784 2.00000 20 -20.0541 2.00000 21 -19.9695 2.00000 22 -19.9508 2.00000 23 -19.9268 2.00000 24 -19.9254 2.00000 25 -19.8925 2.00000 26 -19.8718 2.00000 27 -19.8314 2.00000 28 -19.8307 2.00000 29 -19.7393 2.00000 30 -19.7387 2.00000 31 -19.7172 2.00000 32 -19.7015 2.00000 33 -19.6942 2.00000 34 -19.6836 2.00000 35 -19.6790 2.00000 36 -19.6597 2.00000 37 -19.4454 2.00000 38 -19.4144 2.00000 39 -19.4039 2.00000 40 -19.3940 2.00000 41 -19.3568 2.00000 42 -19.3473 2.00000 43 -19.3241 2.00000 44 -19.3230 2.00000 45 -19.3075 2.00000 46 -19.3010 2.00000 47 -19.2598 2.00000 48 -19.2376 2.00000 49 -19.2114 2.00000 50 -19.1837 2.00000 51 -19.1130 2.00000 52 -19.0975 2.00000 53 -19.0918 2.00000 54 -19.0780 2.00000 55 -19.0297 2.00000 56 -19.0280 2.00000 57 -19.0251 2.00000 58 -19.0075 2.00000 59 -18.9749 2.00000 60 -18.9535 2.00000 61 -18.9179 2.00000 62 -18.8936 2.00000 63 -13.5414 2.00000 64 -13.5413 2.00000 65 -13.0081 2.00000 66 -13.0076 2.00000 67 -12.9309 2.00000 68 -12.9306 2.00000 69 -12.8744 2.00000 70 -12.8740 2.00000 71 -11.7530 2.00000 72 -11.7525 2.00000 73 -11.7519 2.00000 74 -11.7517 2.00000 75 -11.7274 2.00000 76 -11.7273 2.00000 77 -11.4215 2.00000 78 -11.4213 2.00000 79 -11.3984 2.00000 80 -11.3982 2.00000 81 -11.3859 2.00000 82 -11.3855 2.00000 83 -11.3799 2.00000 84 -11.3791 2.00000 85 -11.3558 2.00000 86 -11.3558 2.00000 87 -11.3282 2.00000 88 -11.3281 2.00000 89 -11.3026 2.00000 90 -11.3022 2.00000 91 -11.3004 2.00000 92 -11.3002 2.00000 93 -11.2882 2.00000 94 -11.2882 2.00000 95 -9.6170 2.00000 96 -9.4864 2.00000 97 -9.4058 2.00000 98 -9.2871 2.00000 99 -9.1967 2.00000 100 -9.0709 2.00000 101 -8.9835 2.00000 102 -8.8672 2.00000 103 -8.1746 2.00000 104 -8.0547 2.00000 105 -8.0047 2.00000 106 -7.8990 2.00000 107 -7.8767 2.00000 108 -7.8622 2.00000 109 -7.8084 2.00000 110 -7.8063 2.00000 111 -7.7410 2.00000 112 -7.7387 2.00000 113 -7.6568 2.00000 114 -7.6497 2.00000 115 -7.6165 2.00000 116 -7.6079 2.00000 117 -7.5671 2.00000 118 -7.5636 2.00000 119 -7.4936 2.00000 120 -7.4847 2.00000 121 -7.4195 2.00000 122 -7.3624 2.00000 123 -7.3107 2.00000 124 -7.2519 2.00000 125 -7.1712 2.00000 126 -7.1500 2.00000 127 -7.1286 2.00000 128 -7.1204 2.00000 129 -6.8906 2.00000 130 -6.8733 2.00000 131 -6.8321 2.00000 132 -6.8040 2.00000 133 -6.7627 2.00000 134 -6.7129 2.00000 135 -6.7008 2.00000 136 -6.6655 2.00000 137 -6.5903 2.00000 138 -6.5473 2.00000 139 -6.5256 2.00000 140 -6.4158 2.00000 141 -6.4055 2.00000 142 -6.3887 2.00000 143 -6.2680 2.00000 144 -6.2659 2.00000 145 -6.1125 2.00000 146 -6.0938 2.00000 147 -5.9093 2.00000 148 -5.8855 2.00000 149 -5.5248 2.00000 150 -5.5079 2.00000 151 -5.3852 2.00000 152 -5.3437 2.00000 153 -5.1115 2.00000 154 -5.0975 2.00000 155 -5.0686 2.00000 156 -5.0192 2.00000 157 -4.9390 2.00000 158 -4.9065 2.00000 159 -4.7579 2.00000 160 -4.7516 2.00000 161 -4.6705 2.00000 162 -4.6489 2.00000 163 -4.6072 2.00000 164 -4.5899 2.00000 165 -4.5106 2.00000 166 -4.5011 2.00000 167 -4.3348 2.00000 168 -4.3081 2.00000 169 -3.9922 2.00000 170 -3.9013 2.00000 171 -3.8361 2.00000 172 -3.8219 2.00000 173 -3.7849 2.00000 174 -3.7589 2.00000 175 -3.6998 2.00000 176 -3.6924 2.00000 177 -3.6023 2.00000 178 -3.5978 2.00000 179 -3.5726 2.00000 180 -3.5377 2.00000 181 -3.4192 2.00000 182 -3.4182 2.00000 183 -3.3944 2.00000 184 -3.3881 2.00000 185 -3.3472 2.00000 186 -3.3443 2.00000 187 -3.3239 2.00000 188 -3.3157 2.00000 189 -3.2755 2.00000 190 -3.2590 2.00000 191 -3.2170 2.00000 192 -3.1446 2.00000 193 -3.1354 2.00000 194 -3.1111 2.00000 195 -3.0824 2.00000 196 -3.0441 2.00000 197 -3.0404 2.00000 198 -2.9874 2.00000 199 -2.9469 2.00000 200 -2.8897 2.00000 201 -2.8662 2.00000 202 -2.8545 2.00000 203 -2.7526 2.00000 204 -2.7516 2.00000 205 -2.7295 2.00000 206 -2.7127 2.00000 207 -2.7052 2.00000 208 -2.6891 2.00000 209 -2.5749 2.00000 210 -2.5429 2.00000 211 -2.4576 2.00000 212 -2.4550 2.00000 213 -2.4095 2.00000 214 -2.4091 2.00000 215 -2.3691 2.00000 216 -2.3646 2.00000 217 -2.3608 2.00000 218 -2.3217 2.00000 219 -2.2746 2.00000 220 -2.1771 2.00000 221 -2.1195 2.00000 222 -2.1075 2.00000 223 -2.0906 2.00000 224 -1.9803 2.00000 225 -1.9752 2.00000 226 -1.9471 2.00000 227 -1.9463 2.00000 228 -1.9297 2.00000 229 -1.7118 2.00000 230 -1.7095 2.00000 231 -1.6987 2.00000 232 -1.6790 2.00000 233 -1.6721 2.00000 234 -1.6309 2.00000 235 -1.5859 2.00000 236 -1.5830 2.00000 237 -1.4768 2.00000 238 -1.4748 2.00000 239 -1.4390 2.00000 240 -1.3733 2.00000 241 -1.3732 2.00000 242 -1.3481 2.00000 243 -1.3208 2.00000 244 -1.3181 2.00000 245 -1.2891 2.00000 246 -1.2658 2.00000 247 -1.2541 2.00000 248 -1.2458 2.00000 249 -1.2188 2.00000 250 -1.1881 2.00000 251 -1.1756 2.00000 252 -1.1413 2.00000 253 -1.1339 2.00000 254 -1.1307 2.00000 255 -1.1004 2.00000 256 -1.0926 2.00000 257 -1.0872 2.00000 258 -1.0452 2.00000 259 -1.0381 2.00000 260 -1.0260 2.00000 261 -1.0164 2.00000 262 -1.0038 2.00000 263 -0.9972 2.00000 264 -0.9935 2.00000 265 -0.9705 2.00000 266 -0.9574 2.00000 267 -0.9473 2.00000 268 -0.9292 2.00000 269 -0.9121 2.00000 270 -0.8852 2.00000 271 -0.8657 2.00000 272 -0.8339 2.00000 273 -0.8321 2.00000 274 -0.7970 2.00000 275 -0.7407 2.00000 276 -0.7326 2.00000 277 -0.7208 2.00000 278 -0.6688 2.00000 279 -0.5356 2.00000 280 -0.5239 2.00000 281 4.7625 0.00000 282 4.9298 0.00000 283 5.8420 0.00000 284 5.9102 0.00000 285 6.1764 0.00000 286 6.3618 0.00000 287 6.3902 0.00000 288 6.5055 0.00000 289 6.6422 0.00000 290 6.7648 0.00000 291 6.8715 0.00000 292 6.9699 0.00000 293 7.0095 0.00000 294 7.0357 0.00000 295 7.0550 0.00000 296 7.1836 0.00000 297 7.1884 0.00000 298 7.2938 0.00000 299 7.3056 0.00000 300 7.3214 0.00000 301 7.3899 0.00000 302 7.4001 0.00000 303 7.4994 0.00000 304 7.5574 0.00000 305 7.5713 0.00000 306 7.6018 0.00000 307 7.6472 0.00000 308 7.6546 0.00000 309 7.6707 0.00000 310 7.7263 0.00000 311 7.7499 0.00000 312 7.7697 0.00000 313 7.7928 0.00000 314 7.8139 0.00000 315 7.8436 0.00000 316 7.8955 0.00000 317 7.9191 0.00000 318 7.9635 0.00000 319 7.9990 0.00000 320 8.0246 0.00000 321 8.0515 0.00000 322 8.0990 0.00000 323 8.1093 0.00000 324 8.1600 0.00000 325 8.2245 0.00000 326 8.2287 0.00000 327 8.2464 0.00000 328 8.2658 0.00000 329 8.3236 0.00000 330 8.3308 0.00000 331 8.3487 0.00000 332 8.3990 0.00000 333 8.4349 0.00000 334 8.4785 0.00000 335 8.5138 0.00000 336 8.5649 0.00000 337 8.5679 0.00000 338 8.6058 0.00000 339 8.6330 0.00000 340 8.6980 0.00000 341 8.7127 0.00000 342 8.7150 0.00000 343 8.7266 0.00000 344 8.7635 0.00000 345 8.7797 0.00000 346 8.8128 0.00000 347 8.8876 0.00000 348 8.9154 0.00000 349 8.9239 0.00000 350 8.9559 0.00000 351 8.9785 0.00000 352 9.0200 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2530 2.00000 2 -28.2530 2.00000 3 -27.8876 2.00000 4 -27.8875 2.00000 5 -27.8172 2.00000 6 -27.8171 2.00000 7 -27.8112 2.00000 8 -27.8111 2.00000 9 -23.5832 2.00000 10 -23.5775 2.00000 11 -23.5199 2.00000 12 -23.5139 2.00000 13 -23.2660 2.00000 14 -23.2588 2.00000 15 -23.2048 2.00000 16 -23.2022 2.00000 17 -20.1375 2.00000 18 -20.1113 2.00000 19 -20.0779 2.00000 20 -20.0535 2.00000 21 -19.9683 2.00000 22 -19.9515 2.00000 23 -19.9274 2.00000 24 -19.9257 2.00000 25 -19.8931 2.00000 26 -19.8711 2.00000 27 -19.8335 2.00000 28 -19.8294 2.00000 29 -19.7401 2.00000 30 -19.7373 2.00000 31 -19.7197 2.00000 32 -19.7010 2.00000 33 -19.6880 2.00000 34 -19.6859 2.00000 35 -19.6819 2.00000 36 -19.6587 2.00000 37 -19.4433 2.00000 38 -19.4146 2.00000 39 -19.4059 2.00000 40 -19.3944 2.00000 41 -19.3614 2.00000 42 -19.3431 2.00000 43 -19.3265 2.00000 44 -19.3205 2.00000 45 -19.3074 2.00000 46 -19.2994 2.00000 47 -19.2662 2.00000 48 -19.2308 2.00000 49 -19.2072 2.00000 50 -19.1894 2.00000 51 -19.1137 2.00000 52 -19.0973 2.00000 53 -19.0917 2.00000 54 -19.0777 2.00000 55 -19.0296 2.00000 56 -19.0282 2.00000 57 -19.0257 2.00000 58 -19.0067 2.00000 59 -18.9749 2.00000 60 -18.9534 2.00000 61 -18.9179 2.00000 62 -18.8937 2.00000 63 -13.5420 2.00000 64 -13.5407 2.00000 65 -13.0099 2.00000 66 -13.0058 2.00000 67 -12.9313 2.00000 68 -12.9298 2.00000 69 -12.8760 2.00000 70 -12.8725 2.00000 71 -11.7529 2.00000 72 -11.7524 2.00000 73 -11.7523 2.00000 74 -11.7517 2.00000 75 -11.7275 2.00000 76 -11.7272 2.00000 77 -11.4236 2.00000 78 -11.4179 2.00000 79 -11.4006 2.00000 80 -11.3951 2.00000 81 -11.3889 2.00000 82 -11.3880 2.00000 83 -11.3791 2.00000 84 -11.3761 2.00000 85 -11.3565 2.00000 86 -11.3562 2.00000 87 -11.3306 2.00000 88 -11.3258 2.00000 89 -11.3043 2.00000 90 -11.3019 2.00000 91 -11.3005 2.00000 92 -11.2981 2.00000 93 -11.2898 2.00000 94 -11.2871 2.00000 95 -9.6268 2.00000 96 -9.4547 2.00000 97 -9.4115 2.00000 98 -9.2690 2.00000 99 -9.2301 2.00000 100 -9.0554 2.00000 101 -9.0424 2.00000 102 -8.8191 2.00000 103 -8.1761 2.00000 104 -8.0602 2.00000 105 -7.9898 2.00000 106 -7.9110 2.00000 107 -7.8936 2.00000 108 -7.8603 2.00000 109 -7.8116 2.00000 110 -7.8011 2.00000 111 -7.7805 2.00000 112 -7.6599 2.00000 113 -7.6575 2.00000 114 -7.6555 2.00000 115 -7.6289 2.00000 116 -7.6170 2.00000 117 -7.5580 2.00000 118 -7.5495 2.00000 119 -7.4993 2.00000 120 -7.4676 2.00000 121 -7.4160 2.00000 122 -7.3890 2.00000 123 -7.3536 2.00000 124 -7.2564 2.00000 125 -7.1464 2.00000 126 -7.1432 2.00000 127 -7.1300 2.00000 128 -7.0582 2.00000 129 -6.9824 2.00000 130 -6.9080 2.00000 131 -6.7741 2.00000 132 -6.7731 2.00000 133 -6.7707 2.00000 134 -6.7160 2.00000 135 -6.6858 2.00000 136 -6.6783 2.00000 137 -6.5989 2.00000 138 -6.5519 2.00000 139 -6.5317 2.00000 140 -6.4096 2.00000 141 -6.4059 2.00000 142 -6.3818 2.00000 143 -6.2760 2.00000 144 -6.2606 2.00000 145 -6.1217 2.00000 146 -6.0827 2.00000 147 -5.9016 2.00000 148 -5.8938 2.00000 149 -5.5576 2.00000 150 -5.4567 2.00000 151 -5.4060 2.00000 152 -5.3405 2.00000 153 -5.1335 2.00000 154 -5.1002 2.00000 155 -5.0313 2.00000 156 -5.0238 2.00000 157 -4.9647 2.00000 158 -4.8593 2.00000 159 -4.7999 2.00000 160 -4.7439 2.00000 161 -4.6742 2.00000 162 -4.6433 2.00000 163 -4.6303 2.00000 164 -4.5494 2.00000 165 -4.5220 2.00000 166 -4.5085 2.00000 167 -4.3389 2.00000 168 -4.3057 2.00000 169 -4.0073 2.00000 170 -3.8812 2.00000 171 -3.8561 2.00000 172 -3.8187 2.00000 173 -3.7828 2.00000 174 -3.7750 2.00000 175 -3.6846 2.00000 176 -3.6556 2.00000 177 -3.6326 2.00000 178 -3.5874 2.00000 179 -3.5594 2.00000 180 -3.5525 2.00000 181 -3.4490 2.00000 182 -3.4206 2.00000 183 -3.3941 2.00000 184 -3.3871 2.00000 185 -3.3549 2.00000 186 -3.3339 2.00000 187 -3.3209 2.00000 188 -3.3056 2.00000 189 -3.2672 2.00000 190 -3.2509 2.00000 191 -3.2191 2.00000 192 -3.1757 2.00000 193 -3.1476 2.00000 194 -3.0967 2.00000 195 -3.0742 2.00000 196 -3.0358 2.00000 197 -3.0142 2.00000 198 -2.9692 2.00000 199 -2.9634 2.00000 200 -2.8842 2.00000 201 -2.8795 2.00000 202 -2.8265 2.00000 203 -2.7630 2.00000 204 -2.7522 2.00000 205 -2.7508 2.00000 206 -2.7153 2.00000 207 -2.7038 2.00000 208 -2.6751 2.00000 209 -2.5872 2.00000 210 -2.5363 2.00000 211 -2.4817 2.00000 212 -2.4478 2.00000 213 -2.4005 2.00000 214 -2.3969 2.00000 215 -2.3784 2.00000 216 -2.3721 2.00000 217 -2.3625 2.00000 218 -2.2702 2.00000 219 -2.2625 2.00000 220 -2.2132 2.00000 221 -2.1178 2.00000 222 -2.1035 2.00000 223 -2.0957 2.00000 224 -1.9866 2.00000 225 -1.9831 2.00000 226 -1.9694 2.00000 227 -1.9381 2.00000 228 -1.9258 2.00000 229 -1.7092 2.00000 230 -1.7040 2.00000 231 -1.7022 2.00000 232 -1.6810 2.00000 233 -1.6739 2.00000 234 -1.6302 2.00000 235 -1.5813 2.00000 236 -1.5796 2.00000 237 -1.4725 2.00000 238 -1.4685 2.00000 239 -1.4531 2.00000 240 -1.4001 2.00000 241 -1.3775 2.00000 242 -1.3332 2.00000 243 -1.3266 2.00000 244 -1.3257 2.00000 245 -1.2927 2.00000 246 -1.2754 2.00000 247 -1.2330 2.00000 248 -1.2260 2.00000 249 -1.2243 2.00000 250 -1.1892 2.00000 251 -1.1716 2.00000 252 -1.1485 2.00000 253 -1.1439 2.00000 254 -1.1178 2.00000 255 -1.0985 2.00000 256 -1.0722 2.00000 257 -1.0720 2.00000 258 -1.0656 2.00000 259 -1.0424 2.00000 260 -1.0412 2.00000 261 -1.0323 2.00000 262 -1.0241 2.00000 263 -0.9832 2.00000 264 -0.9756 2.00000 265 -0.9745 2.00000 266 -0.9518 2.00000 267 -0.9511 2.00000 268 -0.9118 2.00000 269 -0.8966 2.00000 270 -0.8833 2.00000 271 -0.8742 2.00000 272 -0.8530 2.00000 273 -0.8323 2.00000 274 -0.7977 2.00000 275 -0.7410 2.00000 276 -0.7342 2.00000 277 -0.7193 2.00000 278 -0.6781 2.00000 279 -0.5327 2.00000 280 -0.5161 2.00000 281 4.9498 0.00000 282 5.1227 0.00000 283 5.2075 0.00000 284 5.7195 0.00000 285 6.3014 0.00000 286 6.3778 0.00000 287 6.5941 0.00000 288 6.6618 0.00000 289 6.7332 0.00000 290 6.8469 0.00000 291 6.8608 0.00000 292 6.8819 0.00000 293 7.0049 0.00000 294 7.1111 0.00000 295 7.1296 0.00000 296 7.1356 0.00000 297 7.1681 0.00000 298 7.2475 0.00000 299 7.2582 0.00000 300 7.3071 0.00000 301 7.3607 0.00000 302 7.4925 0.00000 303 7.5233 0.00000 304 7.5372 0.00000 305 7.5980 0.00000 306 7.6182 0.00000 307 7.6343 0.00000 308 7.6699 0.00000 309 7.6849 0.00000 310 7.6904 0.00000 311 7.7645 0.00000 312 7.7769 0.00000 313 7.7781 0.00000 314 7.8215 0.00000 315 7.8320 0.00000 316 7.8719 0.00000 317 7.9099 0.00000 318 7.9109 0.00000 319 7.9160 0.00000 320 8.0206 0.00000 321 8.0230 0.00000 322 8.0491 0.00000 323 8.1640 0.00000 324 8.2017 0.00000 325 8.2105 0.00000 326 8.2223 0.00000 327 8.2440 0.00000 328 8.2560 0.00000 329 8.3583 0.00000 330 8.3776 0.00000 331 8.3993 0.00000 332 8.4505 0.00000 333 8.4733 0.00000 334 8.4984 0.00000 335 8.5069 0.00000 336 8.5072 0.00000 337 8.5528 0.00000 338 8.5537 0.00000 339 8.6100 0.00000 340 8.6199 0.00000 341 8.6648 0.00000 342 8.6673 0.00000 343 8.7013 0.00000 344 8.7972 0.00000 345 8.8009 0.00000 346 8.8100 0.00000 347 8.8204 0.00000 348 8.8381 0.00000 349 8.8749 0.00000 350 8.9597 0.00000 351 8.9777 0.00000 352 8.9845 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2530 2.00000 2 -28.2530 2.00000 3 -27.8876 2.00000 4 -27.8875 2.00000 5 -27.8172 2.00000 6 -27.8171 2.00000 7 -27.8112 2.00000 8 -27.8112 2.00000 9 -23.5844 2.00000 10 -23.5758 2.00000 11 -23.5182 2.00000 12 -23.5154 2.00000 13 -23.2655 2.00000 14 -23.2600 2.00000 15 -23.2058 2.00000 16 -23.2015 2.00000 17 -20.1423 2.00000 18 -20.1080 2.00000 19 -20.0909 2.00000 20 -20.0407 2.00000 21 -19.9674 2.00000 22 -19.9562 2.00000 23 -19.9240 2.00000 24 -19.9221 2.00000 25 -19.8853 2.00000 26 -19.8782 2.00000 27 -19.8317 2.00000 28 -19.8283 2.00000 29 -19.7403 2.00000 30 -19.7370 2.00000 31 -19.7193 2.00000 32 -19.7058 2.00000 33 -19.6993 2.00000 34 -19.6861 2.00000 35 -19.6798 2.00000 36 -19.6488 2.00000 37 -19.4420 2.00000 38 -19.4163 2.00000 39 -19.4010 2.00000 40 -19.3928 2.00000 41 -19.3528 2.00000 42 -19.3514 2.00000 43 -19.3261 2.00000 44 -19.3221 2.00000 45 -19.3069 2.00000 46 -19.2979 2.00000 47 -19.2536 2.00000 48 -19.2390 2.00000 49 -19.2211 2.00000 50 -19.1816 2.00000 51 -19.1124 2.00000 52 -19.1000 2.00000 53 -19.0934 2.00000 54 -19.0780 2.00000 55 -19.0310 2.00000 56 -19.0309 2.00000 57 -19.0247 2.00000 58 -19.0081 2.00000 59 -18.9744 2.00000 60 -18.9531 2.00000 61 -18.9179 2.00000 62 -18.8936 2.00000 63 -13.5441 2.00000 64 -13.5435 2.00000 65 -13.0119 2.00000 66 -13.0070 2.00000 67 -12.9238 2.00000 68 -12.9230 2.00000 69 -12.8763 2.00000 70 -12.8719 2.00000 71 -11.7536 2.00000 72 -11.7530 2.00000 73 -11.7524 2.00000 74 -11.7520 2.00000 75 -11.7296 2.00000 76 -11.7290 2.00000 77 -11.4243 2.00000 78 -11.4182 2.00000 79 -11.4006 2.00000 80 -11.3960 2.00000 81 -11.3888 2.00000 82 -11.3884 2.00000 83 -11.3802 2.00000 84 -11.3759 2.00000 85 -11.3564 2.00000 86 -11.3557 2.00000 87 -11.3307 2.00000 88 -11.3260 2.00000 89 -11.3031 2.00000 90 -11.3022 2.00000 91 -11.3011 2.00000 92 -11.2987 2.00000 93 -11.2901 2.00000 94 -11.2871 2.00000 95 -9.5871 2.00000 96 -9.4032 2.00000 97 -9.3769 2.00000 98 -9.2883 2.00000 99 -9.2091 2.00000 100 -9.0910 2.00000 101 -9.0740 2.00000 102 -8.9168 2.00000 103 -8.1377 2.00000 104 -8.1156 2.00000 105 -8.0446 2.00000 106 -7.8939 2.00000 107 -7.8830 2.00000 108 -7.8709 2.00000 109 -7.8159 2.00000 110 -7.7833 2.00000 111 -7.7684 2.00000 112 -7.6965 2.00000 113 -7.6841 2.00000 114 -7.6469 2.00000 115 -7.6245 2.00000 116 -7.5900 2.00000 117 -7.5856 2.00000 118 -7.5296 2.00000 119 -7.4815 2.00000 120 -7.4761 2.00000 121 -7.4515 2.00000 122 -7.3437 2.00000 123 -7.3312 2.00000 124 -7.2477 2.00000 125 -7.2252 2.00000 126 -7.1375 2.00000 127 -7.0547 2.00000 128 -7.0360 2.00000 129 -6.8949 2.00000 130 -6.8930 2.00000 131 -6.8343 2.00000 132 -6.8045 2.00000 133 -6.7360 2.00000 134 -6.7286 2.00000 135 -6.7046 2.00000 136 -6.6712 2.00000 137 -6.5625 2.00000 138 -6.5204 2.00000 139 -6.4866 2.00000 140 -6.4573 2.00000 141 -6.4422 2.00000 142 -6.3295 2.00000 143 -6.3233 2.00000 144 -6.2984 2.00000 145 -6.1082 2.00000 146 -6.0969 2.00000 147 -5.9133 2.00000 148 -5.8747 2.00000 149 -5.5423 2.00000 150 -5.4761 2.00000 151 -5.3477 2.00000 152 -5.3270 2.00000 153 -5.1648 2.00000 154 -5.0885 2.00000 155 -5.0459 2.00000 156 -5.0201 2.00000 157 -4.9968 2.00000 158 -4.8443 2.00000 159 -4.7631 2.00000 160 -4.7314 2.00000 161 -4.7137 2.00000 162 -4.6819 2.00000 163 -4.6383 2.00000 164 -4.5430 2.00000 165 -4.4849 2.00000 166 -4.4492 2.00000 167 -4.4178 2.00000 168 -4.3886 2.00000 169 -3.9673 2.00000 170 -3.9455 2.00000 171 -3.8914 2.00000 172 -3.7929 2.00000 173 -3.7574 2.00000 174 -3.7365 2.00000 175 -3.6567 2.00000 176 -3.6438 2.00000 177 -3.5613 2.00000 178 -3.4938 2.00000 179 -3.4904 2.00000 180 -3.4768 2.00000 181 -3.4638 2.00000 182 -3.4062 2.00000 183 -3.3694 2.00000 184 -3.3671 2.00000 185 -3.3476 2.00000 186 -3.3411 2.00000 187 -3.3038 2.00000 188 -3.2886 2.00000 189 -3.2877 2.00000 190 -3.2464 2.00000 191 -3.2272 2.00000 192 -3.2045 2.00000 193 -3.1865 2.00000 194 -3.1226 2.00000 195 -3.1048 2.00000 196 -3.0711 2.00000 197 -3.0390 2.00000 198 -3.0323 2.00000 199 -2.9686 2.00000 200 -2.9380 2.00000 201 -2.9009 2.00000 202 -2.8256 2.00000 203 -2.8099 2.00000 204 -2.7966 2.00000 205 -2.7808 2.00000 206 -2.7767 2.00000 207 -2.7040 2.00000 208 -2.6925 2.00000 209 -2.5629 2.00000 210 -2.5458 2.00000 211 -2.4747 2.00000 212 -2.4369 2.00000 213 -2.4152 2.00000 214 -2.4052 2.00000 215 -2.3675 2.00000 216 -2.3669 2.00000 217 -2.3241 2.00000 218 -2.2083 2.00000 219 -2.2075 2.00000 220 -2.1791 2.00000 221 -2.1176 2.00000 222 -2.1169 2.00000 223 -2.0546 2.00000 224 -1.9801 2.00000 225 -1.9621 2.00000 226 -1.9610 2.00000 227 -1.9595 2.00000 228 -1.9434 2.00000 229 -1.6955 2.00000 230 -1.6867 2.00000 231 -1.6812 2.00000 232 -1.6777 2.00000 233 -1.6644 2.00000 234 -1.6581 2.00000 235 -1.6032 2.00000 236 -1.5930 2.00000 237 -1.4942 2.00000 238 -1.4631 2.00000 239 -1.4484 2.00000 240 -1.3817 2.00000 241 -1.3607 2.00000 242 -1.3371 2.00000 243 -1.3323 2.00000 244 -1.3162 2.00000 245 -1.2922 2.00000 246 -1.2726 2.00000 247 -1.2379 2.00000 248 -1.2316 2.00000 249 -1.2159 2.00000 250 -1.1761 2.00000 251 -1.1729 2.00000 252 -1.1382 2.00000 253 -1.1283 2.00000 254 -1.1185 2.00000 255 -1.1052 2.00000 256 -1.0937 2.00000 257 -1.0747 2.00000 258 -1.0708 2.00000 259 -1.0673 2.00000 260 -1.0320 2.00000 261 -1.0276 2.00000 262 -1.0264 2.00000 263 -0.9945 2.00000 264 -0.9936 2.00000 265 -0.9913 2.00000 266 -0.9808 2.00000 267 -0.9377 2.00000 268 -0.9310 2.00000 269 -0.9276 2.00000 270 -0.8842 2.00000 271 -0.8744 2.00000 272 -0.8355 2.00000 273 -0.8293 2.00000 274 -0.8271 2.00000 275 -0.7480 2.00000 276 -0.7305 2.00000 277 -0.7215 2.00000 278 -0.7125 2.00000 279 -0.5300 2.00000 280 -0.5086 2.00000 281 4.9742 0.00000 282 5.2050 0.00000 283 5.9500 0.00000 284 5.9768 0.00000 285 6.0664 0.00000 286 6.1804 0.00000 287 6.3066 0.00000 288 6.5229 0.00000 289 6.5278 0.00000 290 6.5955 0.00000 291 6.7930 0.00000 292 6.8164 0.00000 293 6.8488 0.00000 294 6.9169 0.00000 295 7.0561 0.00000 296 7.0956 0.00000 297 7.1301 0.00000 298 7.1871 0.00000 299 7.1911 0.00000 300 7.3462 0.00000 301 7.3717 0.00000 302 7.4239 0.00000 303 7.4751 0.00000 304 7.5308 0.00000 305 7.5810 0.00000 306 7.5997 0.00000 307 7.6396 0.00000 308 7.6467 0.00000 309 7.7360 0.00000 310 7.8091 0.00000 311 7.8114 0.00000 312 7.8338 0.00000 313 7.8354 0.00000 314 7.8478 0.00000 315 7.8735 0.00000 316 7.9119 0.00000 317 7.9874 0.00000 318 8.0294 0.00000 319 8.0446 0.00000 320 8.0748 0.00000 321 8.1268 0.00000 322 8.1535 0.00000 323 8.1631 0.00000 324 8.1738 0.00000 325 8.2764 0.00000 326 8.2767 0.00000 327 8.2857 0.00000 328 8.3453 0.00000 329 8.3458 0.00000 330 8.3527 0.00000 331 8.3644 0.00000 332 8.4866 0.00000 333 8.5143 0.00000 334 8.5179 0.00000 335 8.5501 0.00000 336 8.5826 0.00000 337 8.5872 0.00000 338 8.6381 0.00000 339 8.6448 0.00000 340 8.6699 0.00000 341 8.6759 0.00000 342 8.7177 0.00000 343 8.7270 0.00000 344 8.7490 0.00000 345 8.8379 0.00000 346 8.8592 0.00000 347 8.8599 0.00000 348 8.8876 0.00000 349 8.9118 0.00000 350 8.9146 0.00000 351 8.9889 0.00000 352 8.9968 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2530 2.00000 2 -28.2530 2.00000 3 -27.8876 2.00000 4 -27.8876 2.00000 5 -27.8171 2.00000 6 -27.8171 2.00000 7 -27.8112 2.00000 8 -27.8112 2.00000 9 -23.5837 2.00000 10 -23.5765 2.00000 11 -23.5190 2.00000 12 -23.5146 2.00000 13 -23.2659 2.00000 14 -23.2596 2.00000 15 -23.2054 2.00000 16 -23.2019 2.00000 17 -20.1422 2.00000 18 -20.1079 2.00000 19 -20.0911 2.00000 20 -20.0409 2.00000 21 -19.9659 2.00000 22 -19.9552 2.00000 23 -19.9251 2.00000 24 -19.9243 2.00000 25 -19.8830 2.00000 26 -19.8784 2.00000 27 -19.8309 2.00000 28 -19.8305 2.00000 29 -19.7389 2.00000 30 -19.7387 2.00000 31 -19.7217 2.00000 32 -19.7037 2.00000 33 -19.6976 2.00000 34 -19.6846 2.00000 35 -19.6829 2.00000 36 -19.6482 2.00000 37 -19.4398 2.00000 38 -19.4163 2.00000 39 -19.4034 2.00000 40 -19.3933 2.00000 41 -19.3568 2.00000 42 -19.3473 2.00000 43 -19.3244 2.00000 44 -19.3241 2.00000 45 -19.3063 2.00000 46 -19.2971 2.00000 47 -19.2597 2.00000 48 -19.2346 2.00000 49 -19.2144 2.00000 50 -19.1866 2.00000 51 -19.1130 2.00000 52 -19.0996 2.00000 53 -19.0939 2.00000 54 -19.0774 2.00000 55 -19.0319 2.00000 56 -19.0302 2.00000 57 -19.0251 2.00000 58 -19.0073 2.00000 59 -18.9744 2.00000 60 -18.9530 2.00000 61 -18.9179 2.00000 62 -18.8938 2.00000 63 -13.5439 2.00000 64 -13.5437 2.00000 65 -13.0097 2.00000 66 -13.0093 2.00000 67 -12.9236 2.00000 68 -12.9232 2.00000 69 -12.8740 2.00000 70 -12.8739 2.00000 71 -11.7534 2.00000 72 -11.7532 2.00000 73 -11.7523 2.00000 74 -11.7523 2.00000 75 -11.7294 2.00000 76 -11.7292 2.00000 77 -11.4219 2.00000 78 -11.4218 2.00000 79 -11.3985 2.00000 80 -11.3983 2.00000 81 -11.3865 2.00000 82 -11.3860 2.00000 83 -11.3806 2.00000 84 -11.3798 2.00000 85 -11.3558 2.00000 86 -11.3558 2.00000 87 -11.3283 2.00000 88 -11.3282 2.00000 89 -11.3022 2.00000 90 -11.3019 2.00000 91 -11.3009 2.00000 92 -11.3007 2.00000 93 -11.2884 2.00000 94 -11.2883 2.00000 95 -9.5866 2.00000 96 -9.4031 2.00000 97 -9.3764 2.00000 98 -9.2813 2.00000 99 -9.2105 2.00000 100 -9.0993 2.00000 101 -9.0765 2.00000 102 -8.9121 2.00000 103 -8.1376 2.00000 104 -8.1139 2.00000 105 -8.0466 2.00000 106 -7.9004 2.00000 107 -7.8924 2.00000 108 -7.8492 2.00000 109 -7.8145 2.00000 110 -7.7801 2.00000 111 -7.7551 2.00000 112 -7.7450 2.00000 113 -7.7040 2.00000 114 -7.6152 2.00000 115 -7.6007 2.00000 116 -7.5812 2.00000 117 -7.5774 2.00000 118 -7.5554 2.00000 119 -7.4827 2.00000 120 -7.4672 2.00000 121 -7.4420 2.00000 122 -7.3460 2.00000 123 -7.3434 2.00000 124 -7.2426 2.00000 125 -7.2411 2.00000 126 -7.1289 2.00000 127 -7.0558 2.00000 128 -7.0328 2.00000 129 -6.9133 2.00000 130 -6.8764 2.00000 131 -6.8357 2.00000 132 -6.8147 2.00000 133 -6.7395 2.00000 134 -6.7119 2.00000 135 -6.7080 2.00000 136 -6.6929 2.00000 137 -6.5484 2.00000 138 -6.4917 2.00000 139 -6.4840 2.00000 140 -6.4798 2.00000 141 -6.4388 2.00000 142 -6.3234 2.00000 143 -6.3187 2.00000 144 -6.3159 2.00000 145 -6.1085 2.00000 146 -6.0952 2.00000 147 -5.9036 2.00000 148 -5.8853 2.00000 149 -5.5195 2.00000 150 -5.4856 2.00000 151 -5.3520 2.00000 152 -5.3456 2.00000 153 -5.1282 2.00000 154 -5.1257 2.00000 155 -5.0572 2.00000 156 -5.0210 2.00000 157 -4.9242 2.00000 158 -4.9073 2.00000 159 -4.7369 2.00000 160 -4.7201 2.00000 161 -4.7162 2.00000 162 -4.6946 2.00000 163 -4.6032 2.00000 164 -4.5935 2.00000 165 -4.4842 2.00000 166 -4.4544 2.00000 167 -4.4231 2.00000 168 -4.3840 2.00000 169 -3.9713 2.00000 170 -3.9522 2.00000 171 -3.8820 2.00000 172 -3.7769 2.00000 173 -3.7548 2.00000 174 -3.7463 2.00000 175 -3.6634 2.00000 176 -3.6335 2.00000 177 -3.5463 2.00000 178 -3.5025 2.00000 179 -3.4942 2.00000 180 -3.4885 2.00000 181 -3.4773 2.00000 182 -3.3922 2.00000 183 -3.3790 2.00000 184 -3.3684 2.00000 185 -3.3517 2.00000 186 -3.3215 2.00000 187 -3.3201 2.00000 188 -3.2892 2.00000 189 -3.2634 2.00000 190 -3.2430 2.00000 191 -3.2256 2.00000 192 -3.1993 2.00000 193 -3.1987 2.00000 194 -3.1043 2.00000 195 -3.0919 2.00000 196 -3.0858 2.00000 197 -3.0280 2.00000 198 -3.0233 2.00000 199 -2.9480 2.00000 200 -2.9434 2.00000 201 -2.8951 2.00000 202 -2.8897 2.00000 203 -2.8161 2.00000 204 -2.8013 2.00000 205 -2.7806 2.00000 206 -2.7558 2.00000 207 -2.7085 2.00000 208 -2.6994 2.00000 209 -2.5553 2.00000 210 -2.5264 2.00000 211 -2.4725 2.00000 212 -2.4350 2.00000 213 -2.4148 2.00000 214 -2.4123 2.00000 215 -2.3713 2.00000 216 -2.3533 2.00000 217 -2.3319 2.00000 218 -2.2317 2.00000 219 -2.2191 2.00000 220 -2.1541 2.00000 221 -2.1234 2.00000 222 -2.1092 2.00000 223 -2.0603 2.00000 224 -1.9763 2.00000 225 -1.9760 2.00000 226 -1.9700 2.00000 227 -1.9648 2.00000 228 -1.9371 2.00000 229 -1.7025 2.00000 230 -1.6805 2.00000 231 -1.6726 2.00000 232 -1.6710 2.00000 233 -1.6700 2.00000 234 -1.6515 2.00000 235 -1.6100 2.00000 236 -1.5765 2.00000 237 -1.5033 2.00000 238 -1.4621 2.00000 239 -1.4507 2.00000 240 -1.3812 2.00000 241 -1.3620 2.00000 242 -1.3424 2.00000 243 -1.3283 2.00000 244 -1.3140 2.00000 245 -1.2863 2.00000 246 -1.2739 2.00000 247 -1.2650 2.00000 248 -1.2212 2.00000 249 -1.2061 2.00000 250 -1.1833 2.00000 251 -1.1578 2.00000 252 -1.1575 2.00000 253 -1.1429 2.00000 254 -1.1340 2.00000 255 -1.1198 2.00000 256 -1.0877 2.00000 257 -1.0746 2.00000 258 -1.0482 2.00000 259 -1.0344 2.00000 260 -1.0320 2.00000 261 -1.0094 2.00000 262 -1.0008 2.00000 263 -0.9967 2.00000 264 -0.9919 2.00000 265 -0.9863 2.00000 266 -0.9693 2.00000 267 -0.9677 2.00000 268 -0.9473 2.00000 269 -0.9137 2.00000 270 -0.8925 2.00000 271 -0.8678 2.00000 272 -0.8633 2.00000 273 -0.8287 2.00000 274 -0.8255 2.00000 275 -0.7786 2.00000 276 -0.7399 2.00000 277 -0.7231 2.00000 278 -0.6645 2.00000 279 -0.5321 2.00000 280 -0.5225 2.00000 281 5.1474 0.00000 282 5.4590 0.00000 283 5.5167 0.00000 284 5.5990 0.00000 285 6.1218 0.00000 286 6.1868 0.00000 287 6.3547 0.00000 288 6.4968 0.00000 289 6.5101 0.00000 290 6.6509 0.00000 291 6.8299 0.00000 292 6.8581 0.00000 293 6.9498 0.00000 294 7.0862 0.00000 295 7.1024 0.00000 296 7.1324 0.00000 297 7.1721 0.00000 298 7.2528 0.00000 299 7.2701 0.00000 300 7.2871 0.00000 301 7.3843 0.00000 302 7.4138 0.00000 303 7.4302 0.00000 304 7.5602 0.00000 305 7.5738 0.00000 306 7.5987 0.00000 307 7.6441 0.00000 308 7.6665 0.00000 309 7.6841 0.00000 310 7.7213 0.00000 311 7.7873 0.00000 312 7.8201 0.00000 313 7.8204 0.00000 314 7.8650 0.00000 315 7.9016 0.00000 316 7.9335 0.00000 317 7.9560 0.00000 318 7.9711 0.00000 319 8.0359 0.00000 320 8.0523 0.00000 321 8.0951 0.00000 322 8.1542 0.00000 323 8.1893 0.00000 324 8.1972 0.00000 325 8.2282 0.00000 326 8.2420 0.00000 327 8.2876 0.00000 328 8.2909 0.00000 329 8.3431 0.00000 330 8.3728 0.00000 331 8.3966 0.00000 332 8.3978 0.00000 333 8.4218 0.00000 334 8.4935 0.00000 335 8.5298 0.00000 336 8.5628 0.00000 337 8.5878 0.00000 338 8.5997 0.00000 339 8.6120 0.00000 340 8.6836 0.00000 341 8.7045 0.00000 342 8.7475 0.00000 343 8.7888 0.00000 344 8.8254 0.00000 345 8.8403 0.00000 346 8.8664 0.00000 347 8.9005 0.00000 348 8.9133 0.00000 349 8.9203 0.00000 350 8.9534 0.00000 351 8.9992 0.00000 352 9.0216 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2530 2.00000 2 -28.2530 2.00000 3 -27.8876 2.00000 4 -27.8875 2.00000 5 -27.8172 2.00000 6 -27.8171 2.00000 7 -27.8112 2.00000 8 -27.8112 2.00000 9 -23.5829 2.00000 10 -23.5773 2.00000 11 -23.5198 2.00000 12 -23.5138 2.00000 13 -23.2663 2.00000 14 -23.2591 2.00000 15 -23.2050 2.00000 16 -23.2023 2.00000 17 -20.1424 2.00000 18 -20.1081 2.00000 19 -20.0907 2.00000 20 -20.0402 2.00000 21 -19.9647 2.00000 22 -19.9560 2.00000 23 -19.9291 2.00000 24 -19.9228 2.00000 25 -19.8804 2.00000 26 -19.8785 2.00000 27 -19.8322 2.00000 28 -19.8304 2.00000 29 -19.7404 2.00000 30 -19.7373 2.00000 31 -19.7234 2.00000 32 -19.7005 2.00000 33 -19.6977 2.00000 34 -19.6860 2.00000 35 -19.6837 2.00000 36 -19.6475 2.00000 37 -19.4375 2.00000 38 -19.4165 2.00000 39 -19.4054 2.00000 40 -19.3938 2.00000 41 -19.3614 2.00000 42 -19.3432 2.00000 43 -19.3267 2.00000 44 -19.3217 2.00000 45 -19.3059 2.00000 46 -19.2965 2.00000 47 -19.2656 2.00000 48 -19.2275 2.00000 49 -19.2115 2.00000 50 -19.1904 2.00000 51 -19.1133 2.00000 52 -19.0998 2.00000 53 -19.0944 2.00000 54 -19.0773 2.00000 55 -19.0328 2.00000 56 -19.0293 2.00000 57 -19.0257 2.00000 58 -19.0066 2.00000 59 -18.9743 2.00000 60 -18.9529 2.00000 61 -18.9179 2.00000 62 -18.8940 2.00000 63 -13.5443 2.00000 64 -13.5433 2.00000 65 -13.0115 2.00000 66 -13.0074 2.00000 67 -12.9242 2.00000 68 -12.9224 2.00000 69 -12.8763 2.00000 70 -12.8717 2.00000 71 -11.7542 2.00000 72 -11.7529 2.00000 73 -11.7527 2.00000 74 -11.7514 2.00000 75 -11.7295 2.00000 76 -11.7291 2.00000 77 -11.4242 2.00000 78 -11.4184 2.00000 79 -11.4009 2.00000 80 -11.3956 2.00000 81 -11.3893 2.00000 82 -11.3879 2.00000 83 -11.3797 2.00000 84 -11.3769 2.00000 85 -11.3564 2.00000 86 -11.3561 2.00000 87 -11.3310 2.00000 88 -11.3257 2.00000 89 -11.3033 2.00000 90 -11.3028 2.00000 91 -11.3007 2.00000 92 -11.2984 2.00000 93 -11.2902 2.00000 94 -11.2869 2.00000 95 -9.5859 2.00000 96 -9.4029 2.00000 97 -9.3755 2.00000 98 -9.2740 2.00000 99 -9.2141 2.00000 100 -9.1026 2.00000 101 -9.0832 2.00000 102 -8.9072 2.00000 103 -8.1388 2.00000 104 -8.1129 2.00000 105 -8.0472 2.00000 106 -7.9124 2.00000 107 -7.8780 2.00000 108 -7.8545 2.00000 109 -7.8122 2.00000 110 -7.7924 2.00000 111 -7.7726 2.00000 112 -7.7076 2.00000 113 -7.6868 2.00000 114 -7.6445 2.00000 115 -7.6165 2.00000 116 -7.5808 2.00000 117 -7.5721 2.00000 118 -7.5186 2.00000 119 -7.4846 2.00000 120 -7.4718 2.00000 121 -7.4409 2.00000 122 -7.3658 2.00000 123 -7.3415 2.00000 124 -7.2640 2.00000 125 -7.2224 2.00000 126 -7.1197 2.00000 127 -7.0574 2.00000 128 -7.0194 2.00000 129 -6.9136 2.00000 130 -6.9009 2.00000 131 -6.8268 2.00000 132 -6.7817 2.00000 133 -6.7747 2.00000 134 -6.7632 2.00000 135 -6.6948 2.00000 136 -6.6662 2.00000 137 -6.5282 2.00000 138 -6.4895 2.00000 139 -6.4857 2.00000 140 -6.4824 2.00000 141 -6.4383 2.00000 142 -6.3412 2.00000 143 -6.3224 2.00000 144 -6.2981 2.00000 145 -6.1216 2.00000 146 -6.0787 2.00000 147 -5.8980 2.00000 148 -5.8968 2.00000 149 -5.5371 2.00000 150 -5.4282 2.00000 151 -5.3871 2.00000 152 -5.3426 2.00000 153 -5.1491 2.00000 154 -5.1132 2.00000 155 -5.0586 2.00000 156 -5.0140 2.00000 157 -4.9836 2.00000 158 -4.8398 2.00000 159 -4.7384 2.00000 160 -4.7132 2.00000 161 -4.7123 2.00000 162 -4.7028 2.00000 163 -4.6439 2.00000 164 -4.5747 2.00000 165 -4.4777 2.00000 166 -4.4615 2.00000 167 -4.4210 2.00000 168 -4.3885 2.00000 169 -3.9716 2.00000 170 -3.9452 2.00000 171 -3.8961 2.00000 172 -3.7764 2.00000 173 -3.7702 2.00000 174 -3.7214 2.00000 175 -3.6470 2.00000 176 -3.6214 2.00000 177 -3.5304 2.00000 178 -3.5298 2.00000 179 -3.5107 2.00000 180 -3.4812 2.00000 181 -3.4652 2.00000 182 -3.4229 2.00000 183 -3.3874 2.00000 184 -3.3592 2.00000 185 -3.3214 2.00000 186 -3.3146 2.00000 187 -3.3114 2.00000 188 -3.2742 2.00000 189 -3.2704 2.00000 190 -3.2424 2.00000 191 -3.2405 2.00000 192 -3.2012 2.00000 193 -3.1939 2.00000 194 -3.1273 2.00000 195 -3.1129 2.00000 196 -3.0946 2.00000 197 -3.0235 2.00000 198 -2.9989 2.00000 199 -2.9603 2.00000 200 -2.9302 2.00000 201 -2.8846 2.00000 202 -2.8810 2.00000 203 -2.8291 2.00000 204 -2.8025 2.00000 205 -2.7834 2.00000 206 -2.7377 2.00000 207 -2.7043 2.00000 208 -2.6930 2.00000 209 -2.5918 2.00000 210 -2.5085 2.00000 211 -2.4620 2.00000 212 -2.4524 2.00000 213 -2.4106 2.00000 214 -2.3980 2.00000 215 -2.3802 2.00000 216 -2.3529 2.00000 217 -2.3325 2.00000 218 -2.2295 2.00000 219 -2.2013 2.00000 220 -2.1673 2.00000 221 -2.1326 2.00000 222 -2.1186 2.00000 223 -2.0620 2.00000 224 -2.0020 2.00000 225 -1.9693 2.00000 226 -1.9612 2.00000 227 -1.9579 2.00000 228 -1.9486 2.00000 229 -1.6975 2.00000 230 -1.6871 2.00000 231 -1.6686 2.00000 232 -1.6643 2.00000 233 -1.6631 2.00000 234 -1.6548 2.00000 235 -1.6013 2.00000 236 -1.5751 2.00000 237 -1.4915 2.00000 238 -1.4676 2.00000 239 -1.4480 2.00000 240 -1.4117 2.00000 241 -1.3584 2.00000 242 -1.3474 2.00000 243 -1.3380 2.00000 244 -1.3303 2.00000 245 -1.3097 2.00000 246 -1.2858 2.00000 247 -1.2317 2.00000 248 -1.2292 2.00000 249 -1.1810 2.00000 250 -1.1766 2.00000 251 -1.1758 2.00000 252 -1.1517 2.00000 253 -1.1222 2.00000 254 -1.0928 2.00000 255 -1.0898 2.00000 256 -1.0852 2.00000 257 -1.0758 2.00000 258 -1.0740 2.00000 259 -1.0631 2.00000 260 -1.0454 2.00000 261 -1.0224 2.00000 262 -1.0050 2.00000 263 -1.0003 2.00000 264 -0.9937 2.00000 265 -0.9857 2.00000 266 -0.9642 2.00000 267 -0.9455 2.00000 268 -0.9207 2.00000 269 -0.9138 2.00000 270 -0.8930 2.00000 271 -0.8855 2.00000 272 -0.8652 2.00000 273 -0.8286 2.00000 274 -0.8235 2.00000 275 -0.7901 2.00000 276 -0.7490 2.00000 277 -0.7172 2.00000 278 -0.6728 2.00000 279 -0.5230 2.00000 280 -0.5203 2.00000 281 5.2358 0.00000 282 5.4728 0.00000 283 5.6764 0.00000 284 5.7103 0.00000 285 5.7879 0.00000 286 5.9374 0.00000 287 6.0942 0.00000 288 6.4352 0.00000 289 6.7383 0.00000 290 6.7633 0.00000 291 6.9064 0.00000 292 7.0050 0.00000 293 7.0076 0.00000 294 7.0609 0.00000 295 7.1075 0.00000 296 7.1578 0.00000 297 7.1855 0.00000 298 7.2109 0.00000 299 7.2557 0.00000 300 7.3508 0.00000 301 7.3994 0.00000 302 7.4811 0.00000 303 7.5224 0.00000 304 7.5308 0.00000 305 7.5495 0.00000 306 7.6252 0.00000 307 7.6602 0.00000 308 7.6636 0.00000 309 7.6844 0.00000 310 7.7665 0.00000 311 7.7813 0.00000 312 7.8017 0.00000 313 7.8078 0.00000 314 7.8704 0.00000 315 7.8915 0.00000 316 7.9193 0.00000 317 7.9517 0.00000 318 7.9710 0.00000 319 8.0071 0.00000 320 8.0359 0.00000 321 8.0536 0.00000 322 8.0922 0.00000 323 8.1226 0.00000 324 8.1718 0.00000 325 8.1886 0.00000 326 8.2165 0.00000 327 8.2318 0.00000 328 8.3032 0.00000 329 8.3575 0.00000 330 8.3849 0.00000 331 8.3963 0.00000 332 8.4342 0.00000 333 8.4759 0.00000 334 8.5174 0.00000 335 8.5236 0.00000 336 8.5640 0.00000 337 8.6031 0.00000 338 8.6096 0.00000 339 8.6193 0.00000 340 8.6268 0.00000 341 8.6872 0.00000 342 8.7063 0.00000 343 8.7123 0.00000 344 8.8050 0.00000 345 8.8099 0.00000 346 8.9037 0.00000 347 8.9258 0.00000 348 8.9486 0.00000 349 8.9873 0.00000 350 8.9946 0.00000 351 9.0141 0.00000 352 9.0200 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.090 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.090 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.797 -0.000 0.000 -16.549 -0.000 0.000 -0.001 -0.001 -0.000 -16.799 0.000 -0.000 -16.551 0.000 -0.001 -0.001 0.000 0.000 -16.798 0.000 0.000 -16.549 -0.000 -0.000 -16.549 -0.000 0.000 -16.297 -0.000 0.000 -0.001 -0.001 -0.000 -16.551 0.000 -0.000 -16.299 0.000 -0.001 -0.001 0.000 0.000 -16.549 0.000 0.000 -16.298 0.000 0.000 -0.002 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.014 -0.021 0.000 0.014 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.073 0.008 0.000 -0.064 0.003 0.000 0.000 -0.000 -0.002 0.001 0.000 0.000 3.182 0.000 0.000 -1.183 0.000 0.000 0.030 0.007 0.000 0.000 0.000 -0.014 0.073 0.000 3.050 -0.050 0.000 -1.078 0.049 0.000 0.000 0.030 -0.013 -0.005 -0.021 0.008 0.000 -0.050 3.229 0.000 0.049 -1.235 0.000 0.000 -0.016 -0.010 -0.010 0.000 0.000 -1.183 0.000 0.000 1.196 0.000 0.000 -0.024 -0.006 0.000 0.000 0.000 0.014 -0.064 0.000 -1.078 0.049 0.000 1.116 -0.048 0.000 0.000 -0.024 0.013 0.005 0.021 0.003 0.000 0.049 -1.235 0.000 -0.048 1.253 0.000 0.000 0.012 0.009 0.010 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 -0.006 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.030 -0.016 0.000 -0.024 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.005 0.010 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2907647 Edisp (eV): -12.29887 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.70092 1126.70092 1126.70092 Ewald -5135.74295 -8209.45909 -7141.78672 0.00000 -0.00013 374.71980 Hartree 6062.55291 3988.13011 4416.73951 -0.00000 -0.00001 261.11752 E(xc) -2508.39701 -2513.18303 -2509.50385 0.00003 0.00000 1.10727 Local -9179.14577 -4253.58770 -5532.30997 0.00027 0.00003 -618.59244 n-local -683.59355 -692.91743 -683.18660 0.00272 -0.00298 -2.34830 augment 156.66559 170.61540 155.67913 -0.00043 -0.00005 -0.44051 Kinetic 10174.80456 10398.33432 10181.20539 0.06545 -0.00088 -16.22818 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.01285 -15.01657 -13.67643 0.00000 -0.00000 0.42888 ------------------------------------------------------------------------------------- Total -0.16816 -0.38306 -0.13862 0.00000 0.00000 -0.23596 in kB -0.17580 -0.40046 -0.14491 0.00000 0.00000 -0.24668 external pressure = -0.24 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.56 direct lattice vectors reciprocal lattice vectors 19.912764993 0.000000000 -0.210057009 0.050269988 -0.062215485 0.004829400 9.956382496 8.036584448 -0.105028505 0.000000000 0.124430970 0.000000000 -0.920954498 0.000000000 9.586360625 0.001101520 0.000000000 0.104420696 length of vectors 19.913872893 12.795595843 9.630496728 0.080132149 0.124430970 0.104426506 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 -.967E-06 0.541E+02 0.126E+03 -.103E-04 -.545E+02 0.467E+00 0.000E+00 0.391E+00 -.291E-03 -.861E-09 0.121E-02 0.127E+03 0.967E-06 -.541E+02 -.126E+03 0.103E-04 0.545E+02 -.467E+00 0.000E+00 -.391E+00 0.291E-03 0.854E-09 -.121E-02 -.140E+03 -.149E-05 0.593E+02 0.139E+03 0.195E-04 -.597E+02 0.618E+00 0.000E+00 0.291E+00 -.296E-03 0.156E-07 -.221E-02 0.140E+03 0.149E-05 -.593E+02 -.139E+03 -.195E-04 0.597E+02 -.618E+00 0.000E+00 -.291E+00 0.296E-03 -.156E-07 0.221E-02 -.358E+02 -.744E+02 -.640E+02 0.352E+02 0.739E+02 0.645E+02 0.539E+00 0.542E+00 -.410E+00 0.904E-03 -.102E-02 0.282E-02 0.358E+02 -.744E+02 0.640E+02 -.352E+02 0.739E+02 -.645E+02 -.539E+00 0.542E+00 0.410E+00 -.905E-03 -.102E-02 -.282E-02 0.358E+02 0.744E+02 0.640E+02 -.352E+02 -.739E+02 -.645E+02 -.539E+00 -.542E+00 0.410E+00 -.904E-03 0.102E-02 -.282E-02 -.358E+02 0.744E+02 -.640E+02 0.352E+02 -.739E+02 0.645E+02 0.539E+00 -.542E+00 -.410E+00 0.905E-03 0.102E-02 0.282E-02 -.791E-12 -.700E-14 -.219E-11 -.530E-12 -.107E-11 0.474E-12 0.258E-25 0.000E+00 0.000E+00 -.723E-12 -.189E-12 0.933E-12 0.251E-13 0.379E-13 0.358E-13 -.650E-12 0.474E-12 -.455E-12 0.355E-25 0.000E+00 0.129E-25 -.616E-12 0.147E-12 -.103E-11 -.364E-13 -.824E-14 -.237E-13 0.159E-11 -.157E-12 -.855E-12 0.595E-24 0.000E+00 -.414E-24 0.149E-11 0.137E-11 0.200E-11 0.103E-11 0.315E-11 0.229E-11 0.756E-12 -.156E-12 0.181E-12 -.879E-24 0.000E+00 0.414E-24 0.847E-12 0.181E-12 0.107E-11 -.103E+01 0.803E+00 0.193E+01 0.104E+01 -.637E+00 -.229E+01 -.102E-01 -.149E+00 0.341E+00 -.155E-03 0.671E-04 -.544E-03 0.103E+01 0.803E+00 -.193E+01 -.104E+01 -.637E+00 0.229E+01 0.102E-01 -.149E+00 -.341E+00 0.155E-03 0.670E-04 0.544E-03 0.103E+01 -.803E+00 -.193E+01 -.104E+01 0.637E+00 0.229E+01 0.102E-01 0.149E+00 -.341E+00 0.155E-03 -.671E-04 0.544E-03 -.103E+01 -.803E+00 0.193E+01 0.104E+01 0.637E+00 -.229E+01 -.102E-01 0.149E+00 0.341E+00 -.155E-03 -.670E-04 -.544E-03 -.549E+02 0.461E+01 -.579E+01 0.540E+02 -.657E+01 0.637E+01 0.940E+00 0.200E+01 -.583E+00 0.167E-02 0.128E-02 0.189E-02 0.549E+02 0.461E+01 0.579E+01 -.540E+02 -.657E+01 -.637E+01 -.940E+00 0.200E+01 0.583E+00 -.167E-02 0.128E-02 -.189E-02 0.549E+02 -.461E+01 0.579E+01 -.540E+02 0.657E+01 -.637E+01 -.940E+00 -.200E+01 0.583E+00 -.167E-02 -.128E-02 -.189E-02 -.549E+02 -.461E+01 -.579E+01 0.540E+02 0.657E+01 0.637E+01 0.940E+00 -.200E+01 -.583E+00 0.167E-02 -.128E-02 0.189E-02 0.520E+02 -.392E+01 0.119E+02 -.545E+02 0.539E+01 -.118E+02 0.248E+01 -.146E+01 -.498E-01 0.376E-03 -.145E-02 0.221E-02 -.520E+02 -.392E+01 -.119E+02 0.545E+02 0.539E+01 0.118E+02 -.248E+01 -.146E+01 0.498E-01 -.376E-03 -.145E-02 -.221E-02 -.520E+02 0.392E+01 -.119E+02 0.545E+02 -.539E+01 0.118E+02 -.248E+01 0.146E+01 0.498E-01 -.376E-03 0.145E-02 -.221E-02 0.520E+02 0.392E+01 0.119E+02 -.545E+02 -.539E+01 -.118E+02 0.248E+01 0.146E+01 -.498E-01 0.376E-03 0.145E-02 0.221E-02 0.132E+02 0.156E-06 -.558E+02 -.136E+02 0.104E-04 0.561E+02 0.388E+00 0.000E+00 -.249E+00 0.169E-02 0.137E-07 -.508E-02 -.132E+02 -.156E-06 0.558E+02 0.136E+02 -.104E-04 -.561E+02 -.388E+00 0.000E+00 0.249E+00 -.169E-02 -.137E-07 0.508E-02 0.362E+02 0.517E-06 0.760E+02 -.368E+02 0.785E-05 -.764E+02 0.626E+00 0.542E-19 0.432E+00 0.370E-02 0.321E-07 -.228E-02 -.362E+02 -.517E-06 -.760E+02 0.368E+02 -.785E-05 0.764E+02 -.626E+00 -.542E-19 -.432E+00 -.370E-02 -.321E-07 0.228E-02 0.207E+02 -.817E+02 0.314E+02 -.209E+02 0.820E+02 -.319E+02 0.233E+00 -.177E+00 0.394E+00 0.160E-02 -.192E-02 0.202E-02 -.207E+02 -.817E+02 -.314E+02 0.209E+02 0.820E+02 0.319E+02 -.233E+00 -.177E+00 -.394E+00 -.160E-02 -.192E-02 -.202E-02 -.207E+02 0.817E+02 -.314E+02 0.209E+02 -.820E+02 0.319E+02 -.233E+00 0.177E+00 -.394E+00 -.160E-02 0.192E-02 -.202E-02 0.207E+02 0.817E+02 0.314E+02 -.209E+02 -.820E+02 -.319E+02 0.233E+00 0.177E+00 0.394E+00 0.160E-02 0.192E-02 0.202E-02 0.242E+02 -.227E+03 0.100E+03 -.342E+02 0.263E+03 -.120E+03 0.101E+02 -.352E+02 0.202E+02 0.568E-03 -.186E-02 -.422E-03 -.242E+02 -.227E+03 -.100E+03 0.342E+02 0.263E+03 0.120E+03 -.101E+02 -.352E+02 -.202E+02 -.568E-03 -.186E-02 0.422E-03 -.242E+02 0.227E+03 -.100E+03 0.342E+02 -.263E+03 0.120E+03 -.101E+02 0.352E+02 -.202E+02 -.568E-03 0.186E-02 0.422E-03 0.242E+02 0.227E+03 0.100E+03 -.342E+02 -.263E+03 -.120E+03 0.101E+02 0.352E+02 0.202E+02 0.568E-03 0.186E-02 -.422E-03 0.102E+02 0.236E+03 0.113E+03 -.191E+02 -.272E+03 -.135E+03 0.893E+01 0.360E+02 0.222E+02 0.970E-03 0.763E-03 -.304E-02 -.102E+02 0.236E+03 -.113E+03 0.191E+02 -.272E+03 0.135E+03 -.893E+01 0.360E+02 -.222E+02 -.970E-03 0.764E-03 0.304E-02 -.102E+02 -.236E+03 -.113E+03 0.191E+02 0.272E+03 0.135E+03 -.893E+01 -.360E+02 -.222E+02 -.970E-03 -.763E-03 0.304E-02 0.102E+02 -.236E+03 0.113E+03 -.191E+02 0.272E+03 -.135E+03 0.893E+01 -.360E+02 0.222E+02 0.970E-03 -.764E-03 -.304E-02 0.346E+02 0.141E+02 -.236E+03 -.488E+02 -.160E+02 0.277E+03 0.142E+02 0.187E+01 -.411E+02 -.341E-04 0.467E-03 0.319E-02 -.346E+02 0.141E+02 0.236E+03 0.488E+02 -.160E+02 -.277E+03 -.142E+02 0.187E+01 0.411E+02 0.342E-04 0.467E-03 -.319E-02 -.346E+02 -.141E+02 0.236E+03 0.488E+02 0.160E+02 -.277E+03 -.142E+02 -.187E+01 0.411E+02 0.341E-04 -.467E-03 -.319E-02 0.346E+02 -.141E+02 -.236E+03 -.488E+02 0.160E+02 0.277E+03 0.142E+02 -.187E+01 -.411E+02 -.342E-04 -.467E-03 0.319E-02 -.128E+02 -.204E+03 0.988E+02 0.451E+01 0.238E+03 -.115E+03 0.836E+01 -.340E+02 0.163E+02 0.476E-03 0.103E-02 -.374E-03 0.128E+02 -.204E+03 -.988E+02 -.451E+01 0.238E+03 0.115E+03 -.836E+01 -.340E+02 -.163E+02 -.476E-03 0.103E-02 0.374E-03 0.128E+02 0.204E+03 -.988E+02 -.451E+01 -.238E+03 0.115E+03 -.836E+01 0.340E+02 -.163E+02 -.476E-03 -.103E-02 0.374E-03 -.128E+02 0.204E+03 0.988E+02 0.451E+01 -.238E+03 -.115E+03 0.836E+01 0.340E+02 0.163E+02 0.476E-03 -.103E-02 -.374E-03 0.748E+01 0.196E+03 0.103E+03 -.179E+02 -.228E+03 -.119E+03 0.104E+02 0.323E+02 0.162E+02 0.262E-03 0.450E-03 -.148E-02 -.748E+01 0.196E+03 -.103E+03 0.179E+02 -.228E+03 0.119E+03 -.104E+02 0.323E+02 -.162E+02 -.262E-03 0.450E-03 0.148E-02 -.748E+01 -.196E+03 -.103E+03 0.179E+02 0.228E+03 0.119E+03 -.104E+02 -.323E+02 -.162E+02 -.262E-03 -.450E-03 0.148E-02 0.748E+01 -.196E+03 0.103E+03 -.179E+02 0.228E+03 -.119E+03 0.104E+02 -.323E+02 0.162E+02 0.262E-03 -.450E-03 -.148E-02 0.255E+02 -.124E+02 -.224E+03 -.380E+02 0.140E+02 0.263E+03 0.125E+02 -.165E+01 -.388E+02 -.162E-02 -.435E-04 0.229E-03 -.255E+02 -.124E+02 0.224E+03 0.380E+02 0.140E+02 -.263E+03 -.125E+02 -.165E+01 0.388E+02 0.162E-02 -.436E-04 -.229E-03 -.255E+02 0.124E+02 0.224E+03 0.380E+02 -.140E+02 -.263E+03 -.125E+02 0.165E+01 0.388E+02 0.162E-02 0.435E-04 -.229E-03 0.255E+02 0.124E+02 -.224E+03 -.380E+02 -.140E+02 0.263E+03 0.125E+02 0.165E+01 -.388E+02 -.162E-02 0.436E-04 0.229E-03 -.248E+03 -.462E+02 -.123E+02 0.288E+03 0.525E+02 0.161E+02 -.404E+02 -.630E+01 -.381E+01 0.979E-03 0.825E-03 0.258E-03 0.248E+03 -.462E+02 0.123E+02 -.288E+03 0.525E+02 -.161E+02 0.404E+02 -.630E+01 0.381E+01 -.979E-03 0.825E-03 -.258E-03 0.248E+03 0.462E+02 0.123E+02 -.288E+03 -.525E+02 -.161E+02 0.404E+02 0.630E+01 0.381E+01 -.979E-03 -.825E-03 -.258E-03 -.248E+03 0.462E+02 -.123E+02 0.288E+03 -.525E+02 0.161E+02 -.404E+02 0.630E+01 -.381E+01 0.979E-03 -.825E-03 0.258E-03 -.279E+03 0.167E+02 -.223E+01 0.326E+03 -.182E+02 0.327E+01 -.469E+02 0.157E+01 -.108E+01 0.803E-04 -.757E-03 -.195E-02 0.279E+03 0.167E+02 0.223E+01 -.326E+03 -.182E+02 -.327E+01 0.469E+02 0.157E+01 0.108E+01 -.803E-04 -.757E-03 0.195E-02 0.279E+03 -.167E+02 0.223E+01 -.326E+03 0.182E+02 -.327E+01 0.469E+02 -.157E+01 0.108E+01 -.803E-04 0.757E-03 0.195E-02 -.279E+03 -.167E+02 -.223E+01 0.326E+03 0.182E+02 0.327E+01 -.469E+02 -.157E+01 -.108E+01 0.803E-04 0.757E-03 -.195E-02 -.123E+02 0.451E-06 -.123E+03 -.171E+01 0.205E-05 0.909E+02 0.140E+02 0.000E+00 0.325E+02 0.732E-02 -.185E-06 -.674E-02 0.123E+02 -.451E-06 0.123E+03 0.171E+01 -.205E-05 -.909E+02 -.140E+02 0.000E+00 -.325E+02 -.732E-02 0.185E-06 0.674E-02 0.466E+00 0.314E-05 -.111E+03 -.470E+01 -.404E-06 0.778E+02 0.422E+01 0.000E+00 0.329E+02 -.134E-02 0.772E-08 0.950E-03 -.466E+00 -.314E-05 0.111E+03 0.470E+01 0.404E-06 -.778E+02 -.422E+01 0.000E+00 -.329E+02 0.134E-02 -.772E-08 -.950E-03 0.271E+02 0.528E+02 -.794E+00 -.319E+02 -.210E+02 -.956E+01 0.483E+01 -.319E+02 0.104E+02 0.922E-03 -.501E-03 0.138E-02 -.271E+02 0.528E+02 0.794E+00 0.319E+02 -.210E+02 0.956E+01 -.483E+01 -.319E+02 -.104E+02 -.922E-03 -.501E-03 -.138E-02 -.271E+02 -.528E+02 0.794E+00 0.319E+02 0.210E+02 0.956E+01 -.483E+01 0.319E+02 -.104E+02 -.922E-03 0.501E-03 -.138E-02 0.271E+02 -.528E+02 -.794E+00 -.319E+02 0.210E+02 -.956E+01 0.483E+01 0.319E+02 0.104E+02 0.922E-03 0.501E-03 0.138E-02 0.189E+02 -.106E+03 0.157E+03 -.535E+02 0.993E+02 -.176E+03 0.346E+02 0.686E+01 0.189E+02 -.316E-03 0.432E-03 0.177E-02 -.189E+02 -.106E+03 -.157E+03 0.535E+02 0.993E+02 0.176E+03 -.346E+02 0.686E+01 -.189E+02 0.316E-03 0.432E-03 -.177E-02 -.189E+02 0.106E+03 -.157E+03 0.535E+02 -.993E+02 0.176E+03 -.346E+02 -.686E+01 -.189E+02 0.316E-03 -.432E-03 -.177E-02 0.189E+02 0.106E+03 0.157E+03 -.535E+02 -.993E+02 -.176E+03 0.346E+02 -.686E+01 0.189E+02 -.316E-03 -.432E-03 0.177E-02 0.233E+02 0.105E+03 0.116E+03 -.605E+02 -.932E+02 -.118E+03 0.372E+02 -.117E+02 0.283E+01 -.213E-02 -.189E-02 0.993E-02 -.233E+02 0.105E+03 -.116E+03 0.605E+02 -.932E+02 0.118E+03 -.372E+02 -.117E+02 -.283E+01 0.213E-02 -.189E-02 -.993E-02 -.233E+02 -.105E+03 -.116E+03 0.605E+02 0.932E+02 0.118E+03 -.372E+02 0.117E+02 -.283E+01 0.213E-02 0.189E-02 -.993E-02 0.233E+02 -.105E+03 0.116E+03 -.605E+02 0.932E+02 -.118E+03 0.372E+02 0.117E+02 0.283E+01 -.213E-02 0.189E-02 0.993E-02 -.165E+02 0.357E+02 -.285E+02 0.380E+02 -.138E+02 0.415E+02 -.215E+02 -.220E+02 -.130E+02 0.659E-03 0.875E-03 -.150E-02 0.165E+02 0.357E+02 0.285E+02 -.380E+02 -.138E+02 -.415E+02 0.215E+02 -.220E+02 0.130E+02 -.659E-03 0.875E-03 0.150E-02 0.165E+02 -.357E+02 0.285E+02 -.380E+02 0.138E+02 -.415E+02 0.215E+02 0.220E+02 0.130E+02 -.659E-03 -.875E-03 0.150E-02 -.165E+02 -.357E+02 -.285E+02 0.380E+02 0.138E+02 0.415E+02 -.215E+02 0.220E+02 -.130E+02 0.659E-03 -.875E-03 -.150E-02 0.329E+02 -.410E-05 -.525E+02 -.612E+02 -.128E-05 0.295E+02 0.284E+02 0.000E+00 0.230E+02 -.195E-02 0.250E-07 0.464E-02 -.329E+02 0.410E-05 0.525E+02 0.612E+02 0.128E-05 -.295E+02 -.284E+02 0.000E+00 -.230E+02 0.195E-02 -.250E-07 -.464E-02 -.737E+02 0.184E-05 -.375E+02 0.816E+02 0.385E-07 0.390E+02 -.791E+01 0.000E+00 -.146E+01 -.130E-03 0.109E-07 -.661E-03 0.737E+02 -.184E-05 0.375E+02 -.816E+02 -.385E-07 -.390E+02 0.791E+01 0.000E+00 0.146E+01 0.130E-03 -.109E-07 0.661E-03 0.313E+02 -.446E-06 -.941E+02 -.353E+02 0.456E-06 0.102E+03 0.404E+01 0.000E+00 -.746E+01 -.884E-04 -.274E-08 -.192E-03 -.313E+02 0.446E-06 0.941E+02 0.353E+02 -.456E-06 -.102E+03 -.404E+01 0.000E+00 0.746E+01 0.884E-04 0.274E-08 0.192E-03 -.533E+02 -.200E-06 -.392E+02 0.600E+02 0.361E-07 0.420E+02 -.678E+01 0.000E+00 -.281E+01 0.401E-05 0.108E-08 0.101E-04 0.533E+02 0.200E-06 0.392E+02 -.600E+02 -.361E-07 -.420E+02 0.678E+01 0.000E+00 0.281E+01 -.401E-05 -.108E-08 -.101E-04 0.481E+02 0.978E-08 -.900E+02 -.533E+02 0.150E-06 0.967E+02 0.519E+01 0.000E+00 -.666E+01 -.534E-04 -.254E-08 -.259E-05 -.481E+02 -.978E-08 0.900E+02 0.533E+02 -.150E-06 -.967E+02 -.519E+01 0.000E+00 0.666E+01 0.534E-04 0.254E-08 0.259E-05 -.359E+02 0.270E+02 -.492E+02 0.403E+02 -.289E+02 0.544E+02 -.438E+01 0.189E+01 -.519E+01 -.344E-05 -.166E-04 0.985E-04 0.359E+02 0.270E+02 0.492E+02 -.403E+02 -.289E+02 -.544E+02 0.438E+01 0.189E+01 0.519E+01 0.344E-05 -.166E-04 -.985E-04 0.359E+02 -.270E+02 0.492E+02 -.403E+02 0.289E+02 -.544E+02 0.438E+01 -.189E+01 0.519E+01 0.344E-05 0.166E-04 -.985E-04 -.359E+02 -.270E+02 -.492E+02 0.403E+02 0.289E+02 0.544E+02 -.438E+01 -.189E+01 -.519E+01 -.344E-05 0.166E-04 0.985E-04 0.417E+02 0.656E+02 0.188E+02 -.459E+02 -.718E+02 -.206E+02 0.418E+01 0.615E+01 0.179E+01 0.425E-03 0.141E-03 0.370E-03 -.417E+02 0.656E+02 -.188E+02 0.459E+02 -.718E+02 0.206E+02 -.418E+01 0.615E+01 -.179E+01 -.425E-03 0.141E-03 -.370E-03 -.417E+02 -.656E+02 -.188E+02 0.459E+02 0.718E+02 0.206E+02 -.418E+01 -.615E+01 -.179E+01 -.425E-03 -.141E-03 -.370E-03 0.417E+02 -.656E+02 0.188E+02 -.459E+02 0.718E+02 -.206E+02 0.418E+01 -.615E+01 0.179E+01 0.425E-03 -.141E-03 0.370E-03 -.630E+02 -.189E+02 0.459E+02 0.700E+02 0.187E+02 -.494E+02 -.700E+01 0.278E+00 0.347E+01 0.163E-03 0.446E-04 -.494E-04 0.630E+02 -.189E+02 -.459E+02 -.700E+02 0.187E+02 0.494E+02 0.700E+01 0.278E+00 -.347E+01 -.163E-03 0.446E-04 0.494E-04 0.630E+02 0.189E+02 -.459E+02 -.700E+02 -.187E+02 0.494E+02 0.700E+01 -.278E+00 -.347E+01 -.163E-03 -.446E-04 0.494E-04 -.630E+02 0.189E+02 0.459E+02 0.700E+02 -.187E+02 -.494E+02 -.700E+01 -.278E+00 0.347E+01 0.163E-03 -.446E-04 -.494E-04 -.176E+02 -.454E+02 -.242E+02 0.187E+02 0.489E+02 0.311E+02 -.113E+01 -.353E+01 -.692E+01 -.138E-04 0.159E-03 0.100E-04 0.176E+02 -.454E+02 0.242E+02 -.187E+02 0.489E+02 -.311E+02 0.113E+01 -.353E+01 0.692E+01 0.138E-04 0.159E-03 -.100E-04 0.176E+02 0.454E+02 0.242E+02 -.187E+02 -.489E+02 -.311E+02 0.113E+01 0.353E+01 0.692E+01 0.138E-04 -.159E-03 -.100E-04 -.176E+02 0.454E+02 -.242E+02 0.187E+02 -.489E+02 0.311E+02 -.113E+01 0.353E+01 -.692E+01 -.138E-04 -.159E-03 0.100E-04 -.524E+02 0.258E+02 0.659E+02 0.580E+02 -.261E+02 -.723E+02 -.556E+01 0.202E+00 0.630E+01 0.299E-03 0.202E-03 0.267E-03 0.524E+02 0.258E+02 -.659E+02 -.580E+02 -.261E+02 0.723E+02 0.556E+01 0.202E+00 -.630E+01 -.299E-03 0.202E-03 -.267E-03 0.524E+02 -.258E+02 -.659E+02 -.580E+02 0.261E+02 0.723E+02 0.556E+01 -.202E+00 -.630E+01 -.299E-03 -.202E-03 -.267E-03 -.524E+02 -.258E+02 0.659E+02 0.580E+02 0.261E+02 -.723E+02 -.556E+01 -.202E+00 0.630E+01 0.299E-03 -.202E-03 0.267E-03 -.324E+02 0.506E+02 -.234E+02 0.353E+02 -.546E+02 0.296E+02 -.285E+01 0.406E+01 -.628E+01 -.417E-04 0.288E-03 0.426E-03 0.324E+02 0.506E+02 0.234E+02 -.353E+02 -.546E+02 -.296E+02 0.285E+01 0.406E+01 0.628E+01 0.417E-04 0.288E-03 -.426E-03 0.324E+02 -.506E+02 0.234E+02 -.353E+02 0.546E+02 -.296E+02 0.285E+01 -.406E+01 0.628E+01 0.417E-04 -.288E-03 -.426E-03 -.324E+02 -.506E+02 -.234E+02 0.353E+02 0.546E+02 0.296E+02 -.285E+01 -.406E+01 -.628E+01 -.417E-04 -.288E-03 0.426E-03 -.258E+01 0.802E+02 -.301E+01 0.329E+01 -.879E+02 0.241E+01 -.734E+00 0.767E+01 0.588E+00 0.107E-03 -.723E-04 -.205E-03 0.258E+01 0.802E+02 0.301E+01 -.329E+01 -.879E+02 -.241E+01 0.734E+00 0.767E+01 -.588E+00 -.107E-03 -.723E-04 0.205E-03 0.258E+01 -.802E+02 0.301E+01 -.329E+01 0.879E+02 -.241E+01 0.734E+00 -.767E+01 -.588E+00 -.107E-03 0.723E-04 0.205E-03 -.258E+01 -.802E+02 -.301E+01 0.329E+01 0.879E+02 0.241E+01 -.734E+00 -.767E+01 0.588E+00 0.107E-03 0.723E-04 -.205E-03 0.467E+02 -.102E+02 0.216E+02 -.535E+02 0.120E+02 -.254E+02 0.676E+01 -.178E+01 0.384E+01 -.320E-04 0.124E-03 -.281E-03 -.467E+02 -.102E+02 -.216E+02 0.535E+02 0.120E+02 0.254E+02 -.676E+01 -.178E+01 -.384E+01 0.320E-04 0.124E-03 0.281E-03 -.467E+02 0.102E+02 -.216E+02 0.535E+02 -.120E+02 0.254E+02 -.676E+01 0.178E+01 -.384E+01 0.320E-04 -.124E-03 0.281E-03 0.467E+02 0.102E+02 0.216E+02 -.535E+02 -.120E+02 -.254E+02 0.676E+01 0.178E+01 0.384E+01 -.320E-04 -.124E-03 -.281E-03 -.597E+02 -.730E-06 0.157E+02 0.668E+02 -.130E-05 -.182E+02 -.709E+01 0.000E+00 0.246E+01 0.295E-03 -.466E-08 0.567E-04 0.597E+02 0.730E-06 -.157E+02 -.668E+02 0.130E-05 0.182E+02 0.709E+01 0.000E+00 -.246E+01 -.295E-03 0.466E-08 -.567E-04 0.131E+02 0.868E-07 -.803E+02 -.135E+02 -.121E-06 0.885E+02 0.406E+00 0.000E+00 -.815E+01 0.279E-05 -.151E-08 -.191E-03 -.131E+02 -.868E-07 0.803E+02 0.135E+02 0.121E-06 -.885E+02 -.406E+00 0.000E+00 0.815E+01 -.279E-05 0.151E-08 0.191E-03 ----------------------------------------------------------------------------------------------- -.580E-10 -.665E-10 0.971E-10 0.286E-12 0.269E-12 -.426E-13 0.276E-13 0.355E-13 0.178E-14 0.463E-11 0.437E-10 -.123E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43599 -0.00000 3.86938 0.007699 0.000000 0.000114 5.55582 -0.00000 5.50692 -0.007699 0.000000 -0.000114 2.94403 -0.00000 8.91534 -0.002696 0.000000 0.002490 16.04779 -0.00000 0.46096 0.002696 -0.000000 -0.002490 23.02465 4.94032 7.81386 0.001444 0.000138 -0.002957 15.87993 4.94032 1.35239 -0.001444 0.000138 0.002957 5.92354 3.09626 1.45742 -0.001444 -0.000138 0.002957 13.06827 3.09626 7.91888 0.001444 -0.000138 -0.002957 9.49591 -0.00000 4.68815 0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51771 4.01829 4.74067 0.000000 0.000000 -0.000000 14.47410 4.01829 4.63564 0.000000 0.000000 -0.000000 19.71859 4.02069 2.15216 -0.007988 -0.005875 -0.014671 19.18598 4.02069 7.01409 0.007988 -0.005875 0.014671 9.22960 4.01590 7.11911 0.007988 0.005875 0.014671 9.76221 4.01590 2.25719 -0.007988 0.005875 -0.014671 21.34650 5.28177 4.73205 0.008654 0.031120 0.020308 17.55808 5.28177 4.43419 -0.008654 0.031120 -0.020308 7.60169 2.75482 4.53922 -0.008654 -0.031120 -0.020308 11.39012 2.75482 4.83708 0.008654 -0.031120 0.020308 17.05988 2.75545 9.27780 -0.007061 0.003999 0.026004 21.84470 2.75545 -0.11156 0.007061 0.003999 -0.026004 11.88832 5.28113 -0.00653 0.007061 -0.003999 -0.026004 7.10349 5.28113 9.38283 -0.007061 -0.003999 0.026004 3.89691 -0.00000 2.58187 0.000254 0.000000 -0.001780 15.09490 -0.00000 6.79443 -0.000254 0.000000 0.001780 2.27581 -0.00000 5.83181 0.003777 0.000000 0.001547 16.71600 -0.00000 3.54450 -0.003777 0.000000 -0.001547 23.43523 6.24613 1.02456 0.004361 -0.001925 -0.006685 15.46935 6.24613 8.14169 -0.004361 -0.001925 0.006685 5.51297 1.79045 8.24671 -0.004361 0.001925 0.006685 13.47884 1.79045 1.12959 0.004361 0.001925 -0.006685 20.45811 3.86631 8.60246 0.003288 -0.015832 -0.000939 18.44647 3.86631 0.56379 -0.003288 -0.015832 0.000939 8.49009 4.17027 0.66882 -0.003288 0.015832 0.000939 10.50172 4.17027 8.70748 0.003288 0.015832 -0.000939 20.93391 4.17379 3.84254 -0.003268 -0.012607 -0.022721 17.97066 4.17379 5.32371 0.003268 -0.012607 0.022721 8.01428 3.86279 5.42874 0.003268 0.012607 0.022721 10.97753 3.86279 3.94757 -0.003268 0.012607 -0.022721 20.76876 5.09717 6.07795 0.005108 0.001810 0.008789 18.13581 5.09717 3.08830 -0.005108 0.001810 -0.008789 8.17943 2.93942 3.19332 -0.005108 -0.001810 -0.008789 10.81238 2.93942 6.18298 0.005108 -0.001810 0.008789 20.90274 6.59701 4.14525 0.004849 -0.017789 -0.003871 18.00183 6.59701 5.02100 -0.004849 -0.017789 0.003871 8.04545 1.43958 5.12603 -0.004849 0.017789 0.003871 10.94636 1.43958 4.25027 0.004849 0.017789 -0.003871 20.40780 1.45333 8.90250 0.012092 0.005376 0.005749 18.49677 1.45333 0.26375 -0.012092 0.005376 -0.005749 8.54039 6.58325 0.36878 -0.012092 -0.005376 -0.005749 10.45142 6.58325 9.00753 0.012092 -0.005376 0.005749 21.30912 2.95832 1.26656 -0.004409 0.005205 0.015098 17.59546 2.95832 7.89969 0.004409 0.005205 -0.015098 7.63907 5.07827 8.00471 0.004409 -0.005205 -0.015098 11.35274 5.07827 1.37159 -0.004409 -0.005205 0.015098 22.83425 5.35049 4.83055 -0.015520 -0.005054 0.003275 16.07033 5.35049 4.33569 0.015520 -0.005054 -0.003275 6.11395 2.68609 4.44072 0.015520 0.005054 -0.003275 12.87786 2.68609 4.93558 -0.015520 0.005054 0.003275 3.40287 2.70222 0.11815 -0.024303 -0.001027 -0.004515 15.58894 2.70222 9.25815 0.024303 -0.001027 0.004515 25.54532 5.33437 9.15313 0.024303 0.001027 0.004515 13.35925 5.33437 0.01312 -0.024303 0.001027 -0.004515 0.71892 -0.00000 1.94659 -0.001123 0.000000 0.003842 18.27289 -0.00000 7.42972 0.001123 0.000000 -0.003842 10.02133 -0.00000 6.65213 -0.019434 0.000000 0.012259 8.97048 -0.00000 2.72418 0.019434 0.000000 -0.012259 3.66870 2.74843 6.13896 0.007013 0.000991 0.010150 15.32311 2.74843 3.23735 -0.007013 0.000991 -0.010150 25.27950 5.28815 3.13232 -0.007013 -0.000991 -0.010150 13.62508 5.28815 6.03393 0.007013 -0.000991 0.010150 20.44414 5.84744 1.50334 -0.019334 -0.008347 0.008934 18.46044 5.84744 7.66290 0.019334 -0.008347 -0.008934 8.50405 2.18914 7.76793 0.019334 0.008347 -0.008934 10.48776 2.18914 1.60837 -0.019334 0.008347 0.008934 19.86684 2.20894 6.23503 -0.011706 0.020125 0.011994 19.03773 2.20894 2.93122 0.011706 0.020125 -0.011994 9.08135 5.82764 3.03624 0.011706 -0.020125 -0.011994 9.91046 5.82764 6.34006 -0.011706 -0.020125 0.011994 3.61097 2.99838 3.20702 -0.004033 -0.003931 0.002322 15.38084 2.99838 6.16929 0.004033 -0.003931 -0.002322 25.33722 5.03820 6.06426 0.004033 0.003931 -0.002322 13.56735 5.03820 3.10199 -0.004033 0.003931 0.002322 12.30502 -0.00000 7.91280 0.022112 0.000000 0.021733 6.68679 -0.00000 1.46351 -0.022112 0.000000 -0.021733 1.68226 -0.00000 2.14104 0.011869 -0.000000 -0.001027 17.30955 -0.00000 7.23526 -0.011869 0.000000 0.001027 0.26755 -0.00000 2.80688 -0.003054 0.000000 -0.001519 18.72426 -0.00000 6.56942 0.003054 0.000000 0.001519 10.93914 -0.00000 7.04862 0.004188 0.000000 -0.022501 8.05267 -0.00000 2.32768 -0.004188 0.000000 0.022501 9.42829 -0.00000 7.42197 0.002214 0.000000 -0.008598 9.56352 -0.00000 1.95434 -0.002214 0.000000 0.008598 4.28905 2.45703 6.87583 -0.008651 -0.003409 -0.014054 14.70276 2.45703 2.50047 0.008651 -0.003409 0.014054 24.65914 5.57955 2.39544 0.008651 0.003409 0.014054 14.24543 5.57955 6.77080 -0.008651 0.003409 -0.014054 3.13935 1.93956 5.91613 -0.001128 -0.006942 0.001061 15.85246 1.93956 3.46018 0.001128 -0.006942 -0.001061 25.80884 6.09702 3.35515 0.001128 0.006942 -0.001061 13.09573 6.09702 5.81110 -0.001128 0.006942 0.001061 21.34125 5.81529 1.08737 0.008524 0.002245 -0.008349 17.56333 5.81529 8.07888 -0.008524 0.002245 0.008349 7.60695 2.22129 8.18391 -0.008524 -0.002245 0.008349 11.38486 2.22129 1.19240 0.008524 -0.002245 -0.008349 20.60881 6.28893 2.37228 0.005579 0.003158 -0.008935 18.29576 6.28893 6.79396 -0.005579 0.003158 0.008935 8.33938 1.74765 6.89899 -0.005579 -0.003158 0.008935 10.65243 1.74765 2.47731 0.005579 -0.003158 -0.008935 20.52955 2.18119 5.52115 0.004442 0.001858 -0.015619 18.37503 2.18119 3.64510 -0.004442 0.001858 0.015619 8.41865 5.85539 3.75013 -0.004442 -0.001858 0.015619 10.57316 5.85539 5.62618 0.004442 -0.001858 -0.015619 20.24171 1.70782 6.99731 0.000494 0.002450 -0.013391 18.66287 1.70782 2.16894 -0.000494 0.002450 0.013391 8.70649 6.32877 2.27397 -0.000494 -0.002450 0.013391 10.28533 6.32877 7.10233 0.000494 -0.002450 -0.013391 3.69629 2.01577 3.12580 0.002247 -0.000801 0.002361 15.29552 2.01577 6.25051 -0.002247 -0.000801 -0.002361 25.25190 6.02082 6.14548 -0.002247 0.000801 -0.002361 13.65267 6.02082 3.02077 0.002247 0.000801 0.002361 22.68493 3.20653 2.52010 0.001687 0.007573 -0.000748 16.21964 3.20653 6.64615 -0.001687 0.007573 0.000748 6.26326 4.83006 6.75118 -0.001687 -0.007573 0.000748 12.72855 4.83006 2.62513 0.001687 -0.007573 -0.000748 13.25188 -0.00000 7.61559 0.008551 -0.000000 -0.029844 5.73993 -0.00000 1.76071 -0.008551 0.000000 0.029844 12.28375 -0.00000 8.89327 -0.015611 0.000000 0.010860 6.70806 -0.00000 0.48303 0.015611 0.000000 -0.010860 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8555622860 eV energy without entropy= -689.8555622860 energy(sigma->0) = -689.85556229 d Force = 0.3573468E-03[-0.117E-03, 0.831E-03] d Energy = 0.5141350E-03-0.157E-03 d Force =-0.2934437E+00[-0.301E+00,-0.285E+00] d Ewald =-0.2499783E+00-0.435E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6139249E-03 (-0.1015554E-01) number of electron 560.0000000 magnetization augmentation part 35.0805471 magnetization free energy = -0.677556077296E+03 energy without entropy= -0.677556077296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1932557E-03 (-0.2242618E-03) number of electron 560.0000000 magnetization augmentation part 35.0817447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9735 0.9735 free energy = -0.677556270552E+03 energy without entropy= -0.677556270552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1682422E-04 (-0.4809667E-05) number of electron 560.0000000 magnetization augmentation part 35.0823735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4932 1.0393 1.9472 free energy = -0.677556253728E+03 energy without entropy= -0.677556253728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.5230882E-05 (-0.3257188E-05) number of electron 560.0000000 magnetization augmentation part 35.0823735 magnetization free energy = -0.677556248497E+03 energy without entropy= -0.677556248497E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5376 2 -35.5376 3 -35.1532 4 -35.1532 5 -35.0888 6 -35.0888 7 -35.0888 8 -35.0888 9 -39.1787 10 -39.2076 11 -39.0913 12 -39.0913 13 -39.0813 14 -39.0813 15 -39.0813 16 -39.0813 17 -95.1645 18 -95.1645 19 -95.1645 20 -95.1645 21 -94.8680 22 -94.8680 23 -94.8680 24 -94.8680 25 -93.8929 26 -93.8929 27 -93.3517 28 -93.3517 29 -93.2636 30 -93.2636 31 -93.2636 32 -93.2636 33 -74.4322 34 -74.4322 35 -74.4322 36 -74.4322 37 -74.6625 38 -74.6625 39 -74.6625 40 -74.6625 41 -74.6463 42 -74.6463 43 -74.6463 44 -74.6463 45 -74.8455 46 -74.8455 47 -74.8455 48 -74.8455 49 -74.5999 50 -74.5999 51 -74.5999 52 -74.5999 53 -74.5294 54 -74.5294 55 -74.5294 56 -74.5294 57 -74.7351 58 -74.7352 59 -74.7351 60 -74.7352 61 -74.1969 62 -74.1969 63 -74.1969 64 -74.1969 65 -75.2503 66 -75.2503 67 -74.9238 68 -74.9238 69 -75.1332 70 -75.1332 71 -75.1332 72 -75.1332 73 -74.8728 74 -74.8728 75 -74.8728 76 -74.8728 77 -75.3758 78 -75.3758 79 -75.3758 80 -75.3758 81 -75.1616 82 -75.1616 83 -75.1616 84 -75.1616 85 -75.1212 86 -75.1212 87 -38.7762 88 -38.7762 89 -39.1569 90 -39.1569 91 -38.0667 92 -38.0667 93 -39.0012 94 -39.0012 95 -38.2735 96 -38.2735 97 -38.2735 98 -38.2735 99 -38.5966 100 -38.5967 101 -38.5966 102 -38.5967 103 -38.2568 104 -38.2568 105 -38.2568 106 -38.2568 107 -38.5165 108 -38.5165 109 -38.5165 110 -38.5165 111 -39.1296 112 -39.1296 113 -39.1296 114 -39.1296 115 -38.8348 116 -38.8348 117 -38.8348 118 -38.8348 119 -38.6428 120 -38.6428 121 -38.6428 122 -38.6428 123 -38.5105 124 -38.5105 125 -38.5105 126 -38.5105 127 -38.6211 128 -38.6211 129 -38.7936 130 -38.7936 E-fermi : -0.1677 XC(G=0): -8.5158 alpha+bet : -7.6877 Fermi energy: -0.1676706370 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2537 2.00000 2 -28.2537 2.00000 3 -27.8874 2.00000 4 -27.8873 2.00000 5 -27.8173 2.00000 6 -27.8173 2.00000 7 -27.8114 2.00000 8 -27.8113 2.00000 9 -23.5853 2.00000 10 -23.5767 2.00000 11 -23.5190 2.00000 12 -23.5162 2.00000 13 -23.2658 2.00000 14 -23.2603 2.00000 15 -23.2063 2.00000 16 -23.2020 2.00000 17 -20.1364 2.00000 18 -20.1106 2.00000 19 -20.0772 2.00000 20 -20.0521 2.00000 21 -19.9711 2.00000 22 -19.9517 2.00000 23 -19.9276 2.00000 24 -19.9234 2.00000 25 -19.8913 2.00000 26 -19.8710 2.00000 27 -19.8318 2.00000 28 -19.8300 2.00000 29 -19.7401 2.00000 30 -19.7365 2.00000 31 -19.7131 2.00000 32 -19.7003 2.00000 33 -19.6977 2.00000 34 -19.6858 2.00000 35 -19.6742 2.00000 36 -19.6597 2.00000 37 -19.4463 2.00000 38 -19.4153 2.00000 39 -19.4015 2.00000 40 -19.3944 2.00000 41 -19.3500 2.00000 42 -19.3484 2.00000 43 -19.3250 2.00000 44 -19.3208 2.00000 45 -19.3055 2.00000 46 -19.3014 2.00000 47 -19.2548 2.00000 48 -19.2436 2.00000 49 -19.2202 2.00000 50 -19.1811 2.00000 51 -19.1127 2.00000 52 -19.0947 2.00000 53 -19.0895 2.00000 54 -19.0760 2.00000 55 -19.0303 2.00000 56 -19.0280 2.00000 57 -19.0264 2.00000 58 -19.0099 2.00000 59 -18.9757 2.00000 60 -18.9545 2.00000 61 -18.9187 2.00000 62 -18.8941 2.00000 63 -13.5419 2.00000 64 -13.5406 2.00000 65 -13.0107 2.00000 66 -13.0058 2.00000 67 -12.9323 2.00000 68 -12.9302 2.00000 69 -12.8761 2.00000 70 -12.8733 2.00000 71 -11.7542 2.00000 72 -11.7527 2.00000 73 -11.7526 2.00000 74 -11.7524 2.00000 75 -11.7281 2.00000 76 -11.7279 2.00000 77 -11.4237 2.00000 78 -11.4174 2.00000 79 -11.4004 2.00000 80 -11.3954 2.00000 81 -11.3884 2.00000 82 -11.3882 2.00000 83 -11.3795 2.00000 84 -11.3750 2.00000 85 -11.3566 2.00000 86 -11.3558 2.00000 87 -11.3306 2.00000 88 -11.3262 2.00000 89 -11.3041 2.00000 90 -11.3013 2.00000 91 -11.3013 2.00000 92 -11.2987 2.00000 93 -11.2899 2.00000 94 -11.2872 2.00000 95 -9.6263 2.00000 96 -9.4579 2.00000 97 -9.4178 2.00000 98 -9.2542 2.00000 99 -9.2525 2.00000 100 -9.0198 2.00000 101 -9.0101 2.00000 102 -8.8614 2.00000 103 -8.1822 2.00000 104 -8.0516 2.00000 105 -7.9732 2.00000 106 -7.8968 2.00000 107 -7.8968 2.00000 108 -7.8658 2.00000 109 -7.8142 2.00000 110 -7.7879 2.00000 111 -7.7833 2.00000 112 -7.6922 2.00000 113 -7.6759 2.00000 114 -7.6491 2.00000 115 -7.6331 2.00000 116 -7.6209 2.00000 117 -7.5653 2.00000 118 -7.5372 2.00000 119 -7.4944 2.00000 120 -7.4873 2.00000 121 -7.4279 2.00000 122 -7.3454 2.00000 123 -7.3440 2.00000 124 -7.2381 2.00000 125 -7.1543 2.00000 126 -7.1538 2.00000 127 -7.1232 2.00000 128 -7.0383 2.00000 129 -6.9441 2.00000 130 -6.8992 2.00000 131 -6.8093 2.00000 132 -6.8038 2.00000 133 -6.7691 2.00000 134 -6.7456 2.00000 135 -6.6999 2.00000 136 -6.6676 2.00000 137 -6.5477 2.00000 138 -6.5404 2.00000 139 -6.5399 2.00000 140 -6.4191 2.00000 141 -6.3971 2.00000 142 -6.3901 2.00000 143 -6.2712 2.00000 144 -6.2638 2.00000 145 -6.1052 2.00000 146 -6.1012 2.00000 147 -5.9162 2.00000 148 -5.8764 2.00000 149 -5.5360 2.00000 150 -5.5004 2.00000 151 -5.3655 2.00000 152 -5.3469 2.00000 153 -5.1359 2.00000 154 -5.0745 2.00000 155 -5.0682 2.00000 156 -5.0175 2.00000 157 -5.0078 2.00000 158 -4.8495 2.00000 159 -4.7538 2.00000 160 -4.7373 2.00000 161 -4.7349 2.00000 162 -4.6311 2.00000 163 -4.6135 2.00000 164 -4.5769 2.00000 165 -4.5103 2.00000 166 -4.4841 2.00000 167 -4.3275 2.00000 168 -4.3119 2.00000 169 -3.9818 2.00000 170 -3.8877 2.00000 171 -3.8549 2.00000 172 -3.8244 2.00000 173 -3.7873 2.00000 174 -3.7618 2.00000 175 -3.6841 2.00000 176 -3.6578 2.00000 177 -3.6358 2.00000 178 -3.6025 2.00000 179 -3.5667 2.00000 180 -3.5170 2.00000 181 -3.4272 2.00000 182 -3.4115 2.00000 183 -3.4067 2.00000 184 -3.4031 2.00000 185 -3.3664 2.00000 186 -3.3454 2.00000 187 -3.3245 2.00000 188 -3.2911 2.00000 189 -3.2843 2.00000 190 -3.2600 2.00000 191 -3.2083 2.00000 192 -3.1600 2.00000 193 -3.1424 2.00000 194 -3.1228 2.00000 195 -3.0805 2.00000 196 -3.0109 2.00000 197 -2.9928 2.00000 198 -2.9904 2.00000 199 -2.9660 2.00000 200 -2.9138 2.00000 201 -2.8970 2.00000 202 -2.8308 2.00000 203 -2.7626 2.00000 204 -2.7571 2.00000 205 -2.7458 2.00000 206 -2.7085 2.00000 207 -2.6963 2.00000 208 -2.6841 2.00000 209 -2.5654 2.00000 210 -2.5497 2.00000 211 -2.4671 2.00000 212 -2.4410 2.00000 213 -2.4301 2.00000 214 -2.4236 2.00000 215 -2.3738 2.00000 216 -2.3575 2.00000 217 -2.3497 2.00000 218 -2.2846 2.00000 219 -2.2687 2.00000 220 -2.1972 2.00000 221 -2.1194 2.00000 222 -2.1029 2.00000 223 -2.0998 2.00000 224 -1.9717 2.00000 225 -1.9699 2.00000 226 -1.9551 2.00000 227 -1.9338 2.00000 228 -1.9268 2.00000 229 -1.7176 2.00000 230 -1.7114 2.00000 231 -1.7097 2.00000 232 -1.6872 2.00000 233 -1.6547 2.00000 234 -1.6504 2.00000 235 -1.6028 2.00000 236 -1.5616 2.00000 237 -1.4603 2.00000 238 -1.4592 2.00000 239 -1.4557 2.00000 240 -1.3843 2.00000 241 -1.3512 2.00000 242 -1.3424 2.00000 243 -1.3348 2.00000 244 -1.3315 2.00000 245 -1.2949 2.00000 246 -1.2517 2.00000 247 -1.2503 2.00000 248 -1.2295 2.00000 249 -1.2247 2.00000 250 -1.2055 2.00000 251 -1.1675 2.00000 252 -1.1376 2.00000 253 -1.1233 2.00000 254 -1.1094 2.00000 255 -1.1004 2.00000 256 -1.0893 2.00000 257 -1.0714 2.00000 258 -1.0614 2.00000 259 -1.0377 2.00000 260 -1.0335 2.00000 261 -1.0166 2.00000 262 -1.0131 2.00000 263 -1.0122 2.00000 264 -1.0044 2.00000 265 -0.9930 2.00000 266 -0.9778 2.00000 267 -0.9304 2.00000 268 -0.9221 2.00000 269 -0.8985 2.00000 270 -0.8737 2.00000 271 -0.8352 2.00000 272 -0.8348 2.00000 273 -0.8289 2.00000 274 -0.8011 2.00000 275 -0.7258 2.00000 276 -0.7207 2.00000 277 -0.7202 2.00000 278 -0.7171 2.00000 279 -0.5264 2.00000 280 -0.5154 2.00000 281 4.4163 0.00000 282 5.5492 0.00000 283 5.7257 0.00000 284 6.0304 0.00000 285 6.1466 0.00000 286 6.3129 0.00000 287 6.3759 0.00000 288 6.4423 0.00000 289 6.5858 0.00000 290 6.6723 0.00000 291 6.7948 0.00000 292 6.8767 0.00000 293 6.9479 0.00000 294 6.9670 0.00000 295 7.1093 0.00000 296 7.1405 0.00000 297 7.1601 0.00000 298 7.2098 0.00000 299 7.3726 0.00000 300 7.4327 0.00000 301 7.4455 0.00000 302 7.4531 0.00000 303 7.5345 0.00000 304 7.5364 0.00000 305 7.5545 0.00000 306 7.5905 0.00000 307 7.5928 0.00000 308 7.6840 0.00000 309 7.7288 0.00000 310 7.7459 0.00000 311 7.7882 0.00000 312 7.7897 0.00000 313 7.8042 0.00000 314 7.8955 0.00000 315 7.8995 0.00000 316 7.8997 0.00000 317 7.9557 0.00000 318 7.9607 0.00000 319 7.9918 0.00000 320 8.0231 0.00000 321 8.0364 0.00000 322 8.0795 0.00000 323 8.1089 0.00000 324 8.1800 0.00000 325 8.2190 0.00000 326 8.2218 0.00000 327 8.2296 0.00000 328 8.2467 0.00000 329 8.3270 0.00000 330 8.3617 0.00000 331 8.4088 0.00000 332 8.4514 0.00000 333 8.4574 0.00000 334 8.4716 0.00000 335 8.4897 0.00000 336 8.5418 0.00000 337 8.5572 0.00000 338 8.5702 0.00000 339 8.6658 0.00000 340 8.6903 0.00000 341 8.6928 0.00000 342 8.7215 0.00000 343 8.7320 0.00000 344 8.7529 0.00000 345 8.7828 0.00000 346 8.8171 0.00000 347 8.8561 0.00000 348 8.8967 0.00000 349 8.9125 0.00000 350 8.9959 0.00000 351 8.9968 0.00000 352 9.0061 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2537 2.00000 2 -28.2537 2.00000 3 -27.8874 2.00000 4 -27.8874 2.00000 5 -27.8173 2.00000 6 -27.8173 2.00000 7 -27.8114 2.00000 8 -27.8114 2.00000 9 -23.5846 2.00000 10 -23.5774 2.00000 11 -23.5198 2.00000 12 -23.5154 2.00000 13 -23.2662 2.00000 14 -23.2599 2.00000 15 -23.2059 2.00000 16 -23.2024 2.00000 17 -20.1363 2.00000 18 -20.1101 2.00000 19 -20.0775 2.00000 20 -20.0530 2.00000 21 -19.9696 2.00000 22 -19.9508 2.00000 23 -19.9268 2.00000 24 -19.9253 2.00000 25 -19.8918 2.00000 26 -19.8710 2.00000 27 -19.8316 2.00000 28 -19.8308 2.00000 29 -19.7385 2.00000 30 -19.7379 2.00000 31 -19.7164 2.00000 32 -19.7006 2.00000 33 -19.6934 2.00000 34 -19.6831 2.00000 35 -19.6785 2.00000 36 -19.6588 2.00000 37 -19.4443 2.00000 38 -19.4155 2.00000 39 -19.4034 2.00000 40 -19.3952 2.00000 41 -19.3542 2.00000 42 -19.3446 2.00000 43 -19.3238 2.00000 44 -19.3224 2.00000 45 -19.3053 2.00000 46 -19.2991 2.00000 47 -19.2614 2.00000 48 -19.2399 2.00000 49 -19.2135 2.00000 50 -19.1861 2.00000 51 -19.1119 2.00000 52 -19.0948 2.00000 53 -19.0894 2.00000 54 -19.0766 2.00000 55 -19.0301 2.00000 56 -19.0281 2.00000 57 -19.0269 2.00000 58 -19.0092 2.00000 59 -18.9757 2.00000 60 -18.9544 2.00000 61 -18.9188 2.00000 62 -18.8943 2.00000 63 -13.5413 2.00000 64 -13.5413 2.00000 65 -13.0086 2.00000 66 -13.0081 2.00000 67 -12.9315 2.00000 68 -12.9312 2.00000 69 -12.8747 2.00000 70 -12.8743 2.00000 71 -11.7536 2.00000 72 -11.7533 2.00000 73 -11.7527 2.00000 74 -11.7525 2.00000 75 -11.7280 2.00000 76 -11.7279 2.00000 77 -11.4213 2.00000 78 -11.4211 2.00000 79 -11.3984 2.00000 80 -11.3982 2.00000 81 -11.3858 2.00000 82 -11.3854 2.00000 83 -11.3799 2.00000 84 -11.3791 2.00000 85 -11.3559 2.00000 86 -11.3559 2.00000 87 -11.3283 2.00000 88 -11.3282 2.00000 89 -11.3029 2.00000 90 -11.3024 2.00000 91 -11.3006 2.00000 92 -11.3004 2.00000 93 -11.2884 2.00000 94 -11.2884 2.00000 95 -9.6157 2.00000 96 -9.4849 2.00000 97 -9.4045 2.00000 98 -9.2855 2.00000 99 -9.1950 2.00000 100 -9.0690 2.00000 101 -8.9818 2.00000 102 -8.8655 2.00000 103 -8.1735 2.00000 104 -8.0534 2.00000 105 -8.0033 2.00000 106 -7.8963 2.00000 107 -7.8770 2.00000 108 -7.8626 2.00000 109 -7.8084 2.00000 110 -7.8065 2.00000 111 -7.7410 2.00000 112 -7.7388 2.00000 113 -7.6566 2.00000 114 -7.6488 2.00000 115 -7.6151 2.00000 116 -7.6066 2.00000 117 -7.5672 2.00000 118 -7.5638 2.00000 119 -7.4919 2.00000 120 -7.4830 2.00000 121 -7.4180 2.00000 122 -7.3606 2.00000 123 -7.3097 2.00000 124 -7.2513 2.00000 125 -7.1709 2.00000 126 -7.1491 2.00000 127 -7.1275 2.00000 128 -7.1198 2.00000 129 -6.8904 2.00000 130 -6.8721 2.00000 131 -6.8316 2.00000 132 -6.8035 2.00000 133 -6.7622 2.00000 134 -6.7125 2.00000 135 -6.6999 2.00000 136 -6.6648 2.00000 137 -6.5899 2.00000 138 -6.5468 2.00000 139 -6.5246 2.00000 140 -6.4154 2.00000 141 -6.4049 2.00000 142 -6.3879 2.00000 143 -6.2674 2.00000 144 -6.2653 2.00000 145 -6.1116 2.00000 146 -6.0928 2.00000 147 -5.9085 2.00000 148 -5.8847 2.00000 149 -5.5248 2.00000 150 -5.5079 2.00000 151 -5.3852 2.00000 152 -5.3436 2.00000 153 -5.1111 2.00000 154 -5.0973 2.00000 155 -5.0674 2.00000 156 -5.0180 2.00000 157 -4.9394 2.00000 158 -4.9067 2.00000 159 -4.7586 2.00000 160 -4.7522 2.00000 161 -4.6714 2.00000 162 -4.6500 2.00000 163 -4.6076 2.00000 164 -4.5905 2.00000 165 -4.5109 2.00000 166 -4.5015 2.00000 167 -4.3351 2.00000 168 -4.3083 2.00000 169 -3.9918 2.00000 170 -3.9007 2.00000 171 -3.8354 2.00000 172 -3.8213 2.00000 173 -3.7834 2.00000 174 -3.7583 2.00000 175 -3.6996 2.00000 176 -3.6920 2.00000 177 -3.6023 2.00000 178 -3.5981 2.00000 179 -3.5729 2.00000 180 -3.5374 2.00000 181 -3.4186 2.00000 182 -3.4176 2.00000 183 -3.3944 2.00000 184 -3.3878 2.00000 185 -3.3474 2.00000 186 -3.3444 2.00000 187 -3.3240 2.00000 188 -3.3157 2.00000 189 -3.2753 2.00000 190 -3.2583 2.00000 191 -3.2167 2.00000 192 -3.1442 2.00000 193 -3.1351 2.00000 194 -3.1108 2.00000 195 -3.0821 2.00000 196 -3.0432 2.00000 197 -3.0399 2.00000 198 -2.9874 2.00000 199 -2.9463 2.00000 200 -2.8897 2.00000 201 -2.8660 2.00000 202 -2.8541 2.00000 203 -2.7522 2.00000 204 -2.7517 2.00000 205 -2.7293 2.00000 206 -2.7133 2.00000 207 -2.7048 2.00000 208 -2.6888 2.00000 209 -2.5748 2.00000 210 -2.5427 2.00000 211 -2.4574 2.00000 212 -2.4548 2.00000 213 -2.4089 2.00000 214 -2.4087 2.00000 215 -2.3688 2.00000 216 -2.3644 2.00000 217 -2.3606 2.00000 218 -2.3212 2.00000 219 -2.2744 2.00000 220 -2.1764 2.00000 221 -2.1191 2.00000 222 -2.1071 2.00000 223 -2.0901 2.00000 224 -1.9799 2.00000 225 -1.9749 2.00000 226 -1.9465 2.00000 227 -1.9460 2.00000 228 -1.9292 2.00000 229 -1.7118 2.00000 230 -1.7094 2.00000 231 -1.6983 2.00000 232 -1.6788 2.00000 233 -1.6718 2.00000 234 -1.6304 2.00000 235 -1.5855 2.00000 236 -1.5826 2.00000 237 -1.4764 2.00000 238 -1.4753 2.00000 239 -1.4386 2.00000 240 -1.3735 2.00000 241 -1.3734 2.00000 242 -1.3479 2.00000 243 -1.3203 2.00000 244 -1.3173 2.00000 245 -1.2890 2.00000 246 -1.2655 2.00000 247 -1.2545 2.00000 248 -1.2447 2.00000 249 -1.2190 2.00000 250 -1.1881 2.00000 251 -1.1757 2.00000 252 -1.1394 2.00000 253 -1.1327 2.00000 254 -1.1307 2.00000 255 -1.1003 2.00000 256 -1.0919 2.00000 257 -1.0862 2.00000 258 -1.0445 2.00000 259 -1.0379 2.00000 260 -1.0256 2.00000 261 -1.0163 2.00000 262 -1.0036 2.00000 263 -0.9966 2.00000 264 -0.9927 2.00000 265 -0.9699 2.00000 266 -0.9572 2.00000 267 -0.9465 2.00000 268 -0.9286 2.00000 269 -0.9120 2.00000 270 -0.8851 2.00000 271 -0.8655 2.00000 272 -0.8337 2.00000 273 -0.8319 2.00000 274 -0.7971 2.00000 275 -0.7405 2.00000 276 -0.7323 2.00000 277 -0.7205 2.00000 278 -0.6682 2.00000 279 -0.5355 2.00000 280 -0.5238 2.00000 281 4.7624 0.00000 282 4.9301 0.00000 283 5.8420 0.00000 284 5.9102 0.00000 285 6.1767 0.00000 286 6.3613 0.00000 287 6.3904 0.00000 288 6.5062 0.00000 289 6.6425 0.00000 290 6.7651 0.00000 291 6.8715 0.00000 292 6.9702 0.00000 293 7.0105 0.00000 294 7.0367 0.00000 295 7.0560 0.00000 296 7.1835 0.00000 297 7.1888 0.00000 298 7.2942 0.00000 299 7.3059 0.00000 300 7.3227 0.00000 301 7.3908 0.00000 302 7.4005 0.00000 303 7.4997 0.00000 304 7.5574 0.00000 305 7.5725 0.00000 306 7.6016 0.00000 307 7.6481 0.00000 308 7.6555 0.00000 309 7.6720 0.00000 310 7.7273 0.00000 311 7.7511 0.00000 312 7.7713 0.00000 313 7.7938 0.00000 314 7.8149 0.00000 315 7.8446 0.00000 316 7.8961 0.00000 317 7.9196 0.00000 318 7.9648 0.00000 319 8.0003 0.00000 320 8.0255 0.00000 321 8.0524 0.00000 322 8.0994 0.00000 323 8.1101 0.00000 324 8.1609 0.00000 325 8.2267 0.00000 326 8.2301 0.00000 327 8.2474 0.00000 328 8.2673 0.00000 329 8.3243 0.00000 330 8.3318 0.00000 331 8.3495 0.00000 332 8.4003 0.00000 333 8.4362 0.00000 334 8.4802 0.00000 335 8.5150 0.00000 336 8.5662 0.00000 337 8.5687 0.00000 338 8.6069 0.00000 339 8.6342 0.00000 340 8.6988 0.00000 341 8.7142 0.00000 342 8.7154 0.00000 343 8.7277 0.00000 344 8.7649 0.00000 345 8.7802 0.00000 346 8.8144 0.00000 347 8.8886 0.00000 348 8.9165 0.00000 349 8.9247 0.00000 350 8.9567 0.00000 351 8.9805 0.00000 352 9.0210 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2537 2.00000 2 -28.2537 2.00000 3 -27.8874 2.00000 4 -27.8873 2.00000 5 -27.8173 2.00000 6 -27.8173 2.00000 7 -27.8114 2.00000 8 -27.8113 2.00000 9 -23.5838 2.00000 10 -23.5782 2.00000 11 -23.5205 2.00000 12 -23.5146 2.00000 13 -23.2666 2.00000 14 -23.2594 2.00000 15 -23.2055 2.00000 16 -23.2028 2.00000 17 -20.1366 2.00000 18 -20.1103 2.00000 19 -20.0770 2.00000 20 -20.0524 2.00000 21 -19.9684 2.00000 22 -19.9514 2.00000 23 -19.9274 2.00000 24 -19.9257 2.00000 25 -19.8924 2.00000 26 -19.8703 2.00000 27 -19.8336 2.00000 28 -19.8296 2.00000 29 -19.7393 2.00000 30 -19.7365 2.00000 31 -19.7188 2.00000 32 -19.7002 2.00000 33 -19.6872 2.00000 34 -19.6854 2.00000 35 -19.6814 2.00000 36 -19.6578 2.00000 37 -19.4423 2.00000 38 -19.4157 2.00000 39 -19.4052 2.00000 40 -19.3956 2.00000 41 -19.3586 2.00000 42 -19.3408 2.00000 43 -19.3258 2.00000 44 -19.3200 2.00000 45 -19.3053 2.00000 46 -19.2976 2.00000 47 -19.2677 2.00000 48 -19.2330 2.00000 49 -19.2094 2.00000 50 -19.1917 2.00000 51 -19.1126 2.00000 52 -19.0946 2.00000 53 -19.0893 2.00000 54 -19.0764 2.00000 55 -19.0300 2.00000 56 -19.0283 2.00000 57 -19.0275 2.00000 58 -19.0084 2.00000 59 -18.9758 2.00000 60 -18.9542 2.00000 61 -18.9188 2.00000 62 -18.8945 2.00000 63 -13.5419 2.00000 64 -13.5406 2.00000 65 -13.0104 2.00000 66 -13.0063 2.00000 67 -12.9319 2.00000 68 -12.9304 2.00000 69 -12.8763 2.00000 70 -12.8728 2.00000 71 -11.7535 2.00000 72 -11.7532 2.00000 73 -11.7530 2.00000 74 -11.7524 2.00000 75 -11.7281 2.00000 76 -11.7278 2.00000 77 -11.4235 2.00000 78 -11.4177 2.00000 79 -11.4007 2.00000 80 -11.3951 2.00000 81 -11.3888 2.00000 82 -11.3879 2.00000 83 -11.3791 2.00000 84 -11.3760 2.00000 85 -11.3566 2.00000 86 -11.3563 2.00000 87 -11.3307 2.00000 88 -11.3259 2.00000 89 -11.3045 2.00000 90 -11.3020 2.00000 91 -11.3007 2.00000 92 -11.2983 2.00000 93 -11.2900 2.00000 94 -11.2873 2.00000 95 -9.6255 2.00000 96 -9.4532 2.00000 97 -9.4102 2.00000 98 -9.2674 2.00000 99 -9.2284 2.00000 100 -9.0536 2.00000 101 -9.0408 2.00000 102 -8.8174 2.00000 103 -8.1750 2.00000 104 -8.0589 2.00000 105 -7.9879 2.00000 106 -7.9117 2.00000 107 -7.8907 2.00000 108 -7.8609 2.00000 109 -7.8116 2.00000 110 -7.8012 2.00000 111 -7.7807 2.00000 112 -7.6595 2.00000 113 -7.6565 2.00000 114 -7.6563 2.00000 115 -7.6269 2.00000 116 -7.6172 2.00000 117 -7.5565 2.00000 118 -7.5496 2.00000 119 -7.4980 2.00000 120 -7.4660 2.00000 121 -7.4144 2.00000 122 -7.3870 2.00000 123 -7.3529 2.00000 124 -7.2560 2.00000 125 -7.1454 2.00000 126 -7.1423 2.00000 127 -7.1289 2.00000 128 -7.0578 2.00000 129 -6.9820 2.00000 130 -6.9070 2.00000 131 -6.7741 2.00000 132 -6.7724 2.00000 133 -6.7703 2.00000 134 -6.7152 2.00000 135 -6.6848 2.00000 136 -6.6774 2.00000 137 -6.5983 2.00000 138 -6.5513 2.00000 139 -6.5311 2.00000 140 -6.4091 2.00000 141 -6.4054 2.00000 142 -6.3810 2.00000 143 -6.2754 2.00000 144 -6.2600 2.00000 145 -6.1208 2.00000 146 -6.0818 2.00000 147 -5.9008 2.00000 148 -5.8929 2.00000 149 -5.5575 2.00000 150 -5.4566 2.00000 151 -5.4060 2.00000 152 -5.3405 2.00000 153 -5.1334 2.00000 154 -5.0991 2.00000 155 -5.0308 2.00000 156 -5.0223 2.00000 157 -4.9651 2.00000 158 -4.8594 2.00000 159 -4.8006 2.00000 160 -4.7445 2.00000 161 -4.6746 2.00000 162 -4.6446 2.00000 163 -4.6317 2.00000 164 -4.5495 2.00000 165 -4.5223 2.00000 166 -4.5089 2.00000 167 -4.3391 2.00000 168 -4.3060 2.00000 169 -4.0069 2.00000 170 -3.8806 2.00000 171 -3.8555 2.00000 172 -3.8175 2.00000 173 -3.7816 2.00000 174 -3.7746 2.00000 175 -3.6842 2.00000 176 -3.6554 2.00000 177 -3.6325 2.00000 178 -3.5877 2.00000 179 -3.5589 2.00000 180 -3.5531 2.00000 181 -3.4486 2.00000 182 -3.4200 2.00000 183 -3.3943 2.00000 184 -3.3863 2.00000 185 -3.3551 2.00000 186 -3.3334 2.00000 187 -3.3212 2.00000 188 -3.3061 2.00000 189 -3.2669 2.00000 190 -3.2507 2.00000 191 -3.2185 2.00000 192 -3.1754 2.00000 193 -3.1472 2.00000 194 -3.0966 2.00000 195 -3.0735 2.00000 196 -3.0350 2.00000 197 -3.0140 2.00000 198 -2.9687 2.00000 199 -2.9632 2.00000 200 -2.8840 2.00000 201 -2.8794 2.00000 202 -2.8259 2.00000 203 -2.7629 2.00000 204 -2.7524 2.00000 205 -2.7505 2.00000 206 -2.7148 2.00000 207 -2.7042 2.00000 208 -2.6748 2.00000 209 -2.5871 2.00000 210 -2.5361 2.00000 211 -2.4816 2.00000 212 -2.4473 2.00000 213 -2.4003 2.00000 214 -2.3963 2.00000 215 -2.3781 2.00000 216 -2.3718 2.00000 217 -2.3625 2.00000 218 -2.2699 2.00000 219 -2.2616 2.00000 220 -2.2126 2.00000 221 -2.1173 2.00000 222 -2.1031 2.00000 223 -2.0953 2.00000 224 -1.9862 2.00000 225 -1.9829 2.00000 226 -1.9691 2.00000 227 -1.9374 2.00000 228 -1.9255 2.00000 229 -1.7092 2.00000 230 -1.7037 2.00000 231 -1.7021 2.00000 232 -1.6808 2.00000 233 -1.6736 2.00000 234 -1.6296 2.00000 235 -1.5810 2.00000 236 -1.5791 2.00000 237 -1.4719 2.00000 238 -1.4690 2.00000 239 -1.4532 2.00000 240 -1.4003 2.00000 241 -1.3776 2.00000 242 -1.3326 2.00000 243 -1.3260 2.00000 244 -1.3253 2.00000 245 -1.2928 2.00000 246 -1.2756 2.00000 247 -1.2331 2.00000 248 -1.2255 2.00000 249 -1.2233 2.00000 250 -1.1892 2.00000 251 -1.1702 2.00000 252 -1.1483 2.00000 253 -1.1437 2.00000 254 -1.1172 2.00000 255 -1.0975 2.00000 256 -1.0714 2.00000 257 -1.0714 2.00000 258 -1.0653 2.00000 259 -1.0415 2.00000 260 -1.0409 2.00000 261 -1.0327 2.00000 262 -1.0233 2.00000 263 -0.9817 2.00000 264 -0.9757 2.00000 265 -0.9743 2.00000 266 -0.9512 2.00000 267 -0.9510 2.00000 268 -0.9110 2.00000 269 -0.8964 2.00000 270 -0.8835 2.00000 271 -0.8743 2.00000 272 -0.8524 2.00000 273 -0.8321 2.00000 274 -0.7979 2.00000 275 -0.7405 2.00000 276 -0.7341 2.00000 277 -0.7191 2.00000 278 -0.6776 2.00000 279 -0.5326 2.00000 280 -0.5160 2.00000 281 4.9496 0.00000 282 5.1228 0.00000 283 5.2077 0.00000 284 5.7203 0.00000 285 6.3009 0.00000 286 6.3782 0.00000 287 6.5942 0.00000 288 6.6619 0.00000 289 6.7331 0.00000 290 6.8477 0.00000 291 6.8604 0.00000 292 6.8820 0.00000 293 7.0056 0.00000 294 7.1116 0.00000 295 7.1304 0.00000 296 7.1367 0.00000 297 7.1690 0.00000 298 7.2481 0.00000 299 7.2586 0.00000 300 7.3076 0.00000 301 7.3611 0.00000 302 7.4937 0.00000 303 7.5231 0.00000 304 7.5379 0.00000 305 7.5987 0.00000 306 7.6172 0.00000 307 7.6363 0.00000 308 7.6716 0.00000 309 7.6859 0.00000 310 7.6910 0.00000 311 7.7662 0.00000 312 7.7776 0.00000 313 7.7783 0.00000 314 7.8225 0.00000 315 7.8327 0.00000 316 7.8721 0.00000 317 7.9126 0.00000 318 7.9129 0.00000 319 7.9170 0.00000 320 8.0231 0.00000 321 8.0232 0.00000 322 8.0498 0.00000 323 8.1648 0.00000 324 8.2033 0.00000 325 8.2118 0.00000 326 8.2225 0.00000 327 8.2459 0.00000 328 8.2565 0.00000 329 8.3592 0.00000 330 8.3780 0.00000 331 8.4002 0.00000 332 8.4513 0.00000 333 8.4744 0.00000 334 8.4991 0.00000 335 8.5076 0.00000 336 8.5082 0.00000 337 8.5546 0.00000 338 8.5552 0.00000 339 8.6105 0.00000 340 8.6215 0.00000 341 8.6654 0.00000 342 8.6677 0.00000 343 8.7029 0.00000 344 8.7986 0.00000 345 8.8026 0.00000 346 8.8104 0.00000 347 8.8215 0.00000 348 8.8389 0.00000 349 8.8761 0.00000 350 8.9610 0.00000 351 8.9782 0.00000 352 8.9861 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2537 2.00000 2 -28.2536 2.00000 3 -27.8874 2.00000 4 -27.8873 2.00000 5 -27.8173 2.00000 6 -27.8173 2.00000 7 -27.8114 2.00000 8 -27.8113 2.00000 9 -23.5851 2.00000 10 -23.5765 2.00000 11 -23.5189 2.00000 12 -23.5161 2.00000 13 -23.2661 2.00000 14 -23.2606 2.00000 15 -23.2065 2.00000 16 -23.2021 2.00000 17 -20.1414 2.00000 18 -20.1070 2.00000 19 -20.0899 2.00000 20 -20.0396 2.00000 21 -19.9676 2.00000 22 -19.9562 2.00000 23 -19.9240 2.00000 24 -19.9220 2.00000 25 -19.8846 2.00000 26 -19.8775 2.00000 27 -19.8318 2.00000 28 -19.8284 2.00000 29 -19.7395 2.00000 30 -19.7362 2.00000 31 -19.7184 2.00000 32 -19.7050 2.00000 33 -19.6986 2.00000 34 -19.6856 2.00000 35 -19.6794 2.00000 36 -19.6479 2.00000 37 -19.4408 2.00000 38 -19.4174 2.00000 39 -19.4006 2.00000 40 -19.3941 2.00000 41 -19.3503 2.00000 42 -19.3485 2.00000 43 -19.3254 2.00000 44 -19.3218 2.00000 45 -19.3044 2.00000 46 -19.2960 2.00000 47 -19.2553 2.00000 48 -19.2413 2.00000 49 -19.2233 2.00000 50 -19.1840 2.00000 51 -19.1114 2.00000 52 -19.0973 2.00000 53 -19.0910 2.00000 54 -19.0766 2.00000 55 -19.0314 2.00000 56 -19.0311 2.00000 57 -19.0265 2.00000 58 -19.0098 2.00000 59 -18.9752 2.00000 60 -18.9539 2.00000 61 -18.9188 2.00000 62 -18.8943 2.00000 63 -13.5440 2.00000 64 -13.5434 2.00000 65 -13.0123 2.00000 66 -13.0075 2.00000 67 -12.9243 2.00000 68 -12.9235 2.00000 69 -12.8766 2.00000 70 -12.8722 2.00000 71 -11.7543 2.00000 72 -11.7538 2.00000 73 -11.7531 2.00000 74 -11.7527 2.00000 75 -11.7302 2.00000 76 -11.7296 2.00000 77 -11.4241 2.00000 78 -11.4179 2.00000 79 -11.4007 2.00000 80 -11.3960 2.00000 81 -11.3887 2.00000 82 -11.3884 2.00000 83 -11.3802 2.00000 84 -11.3758 2.00000 85 -11.3565 2.00000 86 -11.3559 2.00000 87 -11.3308 2.00000 88 -11.3261 2.00000 89 -11.3034 2.00000 90 -11.3024 2.00000 91 -11.3013 2.00000 92 -11.2989 2.00000 93 -11.2903 2.00000 94 -11.2872 2.00000 95 -9.5859 2.00000 96 -9.4018 2.00000 97 -9.3756 2.00000 98 -9.2864 2.00000 99 -9.2076 2.00000 100 -9.0890 2.00000 101 -9.0723 2.00000 102 -8.9150 2.00000 103 -8.1361 2.00000 104 -8.1145 2.00000 105 -8.0421 2.00000 106 -7.8948 2.00000 107 -7.8836 2.00000 108 -7.8692 2.00000 109 -7.8157 2.00000 110 -7.7835 2.00000 111 -7.7678 2.00000 112 -7.6965 2.00000 113 -7.6840 2.00000 114 -7.6477 2.00000 115 -7.6225 2.00000 116 -7.5888 2.00000 117 -7.5841 2.00000 118 -7.5303 2.00000 119 -7.4797 2.00000 120 -7.4747 2.00000 121 -7.4498 2.00000 122 -7.3429 2.00000 123 -7.3294 2.00000 124 -7.2473 2.00000 125 -7.2246 2.00000 126 -7.1367 2.00000 127 -7.0541 2.00000 128 -7.0349 2.00000 129 -6.8951 2.00000 130 -6.8918 2.00000 131 -6.8336 2.00000 132 -6.8043 2.00000 133 -6.7355 2.00000 134 -6.7281 2.00000 135 -6.7042 2.00000 136 -6.6701 2.00000 137 -6.5619 2.00000 138 -6.5196 2.00000 139 -6.4858 2.00000 140 -6.4568 2.00000 141 -6.4412 2.00000 142 -6.3291 2.00000 143 -6.3224 2.00000 144 -6.2981 2.00000 145 -6.1073 2.00000 146 -6.0961 2.00000 147 -5.9125 2.00000 148 -5.8739 2.00000 149 -5.5422 2.00000 150 -5.4760 2.00000 151 -5.3476 2.00000 152 -5.3268 2.00000 153 -5.1645 2.00000 154 -5.0878 2.00000 155 -5.0450 2.00000 156 -5.0186 2.00000 157 -4.9975 2.00000 158 -4.8444 2.00000 159 -4.7639 2.00000 160 -4.7325 2.00000 161 -4.7145 2.00000 162 -4.6830 2.00000 163 -4.6387 2.00000 164 -4.5432 2.00000 165 -4.4854 2.00000 166 -4.4496 2.00000 167 -4.4180 2.00000 168 -4.3889 2.00000 169 -3.9669 2.00000 170 -3.9449 2.00000 171 -3.8906 2.00000 172 -3.7931 2.00000 173 -3.7561 2.00000 174 -3.7355 2.00000 175 -3.6570 2.00000 176 -3.6438 2.00000 177 -3.5608 2.00000 178 -3.4936 2.00000 179 -3.4899 2.00000 180 -3.4764 2.00000 181 -3.4627 2.00000 182 -3.4060 2.00000 183 -3.3692 2.00000 184 -3.3665 2.00000 185 -3.3480 2.00000 186 -3.3414 2.00000 187 -3.3037 2.00000 188 -3.2883 2.00000 189 -3.2876 2.00000 190 -3.2458 2.00000 191 -3.2275 2.00000 192 -3.2046 2.00000 193 -3.1855 2.00000 194 -3.1225 2.00000 195 -3.1039 2.00000 196 -3.0714 2.00000 197 -3.0386 2.00000 198 -3.0320 2.00000 199 -2.9684 2.00000 200 -2.9381 2.00000 201 -2.9005 2.00000 202 -2.8251 2.00000 203 -2.8094 2.00000 204 -2.7965 2.00000 205 -2.7810 2.00000 206 -2.7765 2.00000 207 -2.7044 2.00000 208 -2.6927 2.00000 209 -2.5626 2.00000 210 -2.5456 2.00000 211 -2.4743 2.00000 212 -2.4366 2.00000 213 -2.4150 2.00000 214 -2.4048 2.00000 215 -2.3672 2.00000 216 -2.3668 2.00000 217 -2.3237 2.00000 218 -2.2075 2.00000 219 -2.2072 2.00000 220 -2.1783 2.00000 221 -2.1171 2.00000 222 -2.1166 2.00000 223 -2.0543 2.00000 224 -1.9797 2.00000 225 -1.9617 2.00000 226 -1.9608 2.00000 227 -1.9593 2.00000 228 -1.9430 2.00000 229 -1.6952 2.00000 230 -1.6862 2.00000 231 -1.6810 2.00000 232 -1.6776 2.00000 233 -1.6644 2.00000 234 -1.6578 2.00000 235 -1.6028 2.00000 236 -1.5927 2.00000 237 -1.4941 2.00000 238 -1.4626 2.00000 239 -1.4487 2.00000 240 -1.3817 2.00000 241 -1.3610 2.00000 242 -1.3368 2.00000 243 -1.3317 2.00000 244 -1.3155 2.00000 245 -1.2924 2.00000 246 -1.2724 2.00000 247 -1.2381 2.00000 248 -1.2321 2.00000 249 -1.2158 2.00000 250 -1.1752 2.00000 251 -1.1723 2.00000 252 -1.1370 2.00000 253 -1.1278 2.00000 254 -1.1175 2.00000 255 -1.1050 2.00000 256 -1.0934 2.00000 257 -1.0739 2.00000 258 -1.0704 2.00000 259 -1.0671 2.00000 260 -1.0306 2.00000 261 -1.0261 2.00000 262 -1.0260 2.00000 263 -0.9947 2.00000 264 -0.9923 2.00000 265 -0.9915 2.00000 266 -0.9800 2.00000 267 -0.9375 2.00000 268 -0.9309 2.00000 269 -0.9275 2.00000 270 -0.8842 2.00000 271 -0.8747 2.00000 272 -0.8354 2.00000 273 -0.8295 2.00000 274 -0.8269 2.00000 275 -0.7474 2.00000 276 -0.7303 2.00000 277 -0.7212 2.00000 278 -0.7118 2.00000 279 -0.5299 2.00000 280 -0.5084 2.00000 281 4.9740 0.00000 282 5.2053 0.00000 283 5.9501 0.00000 284 5.9768 0.00000 285 6.0661 0.00000 286 6.1803 0.00000 287 6.3067 0.00000 288 6.5232 0.00000 289 6.5280 0.00000 290 6.5961 0.00000 291 6.7939 0.00000 292 6.8167 0.00000 293 6.8494 0.00000 294 6.9169 0.00000 295 7.0568 0.00000 296 7.0964 0.00000 297 7.1313 0.00000 298 7.1870 0.00000 299 7.1907 0.00000 300 7.3473 0.00000 301 7.3725 0.00000 302 7.4247 0.00000 303 7.4748 0.00000 304 7.5314 0.00000 305 7.5813 0.00000 306 7.6006 0.00000 307 7.6421 0.00000 308 7.6472 0.00000 309 7.7370 0.00000 310 7.8105 0.00000 311 7.8132 0.00000 312 7.8347 0.00000 313 7.8366 0.00000 314 7.8487 0.00000 315 7.8755 0.00000 316 7.9120 0.00000 317 7.9890 0.00000 318 8.0301 0.00000 319 8.0454 0.00000 320 8.0769 0.00000 321 8.1279 0.00000 322 8.1535 0.00000 323 8.1643 0.00000 324 8.1744 0.00000 325 8.2763 0.00000 326 8.2772 0.00000 327 8.2862 0.00000 328 8.3471 0.00000 329 8.3485 0.00000 330 8.3523 0.00000 331 8.3668 0.00000 332 8.4875 0.00000 333 8.5148 0.00000 334 8.5185 0.00000 335 8.5515 0.00000 336 8.5850 0.00000 337 8.5875 0.00000 338 8.6386 0.00000 339 8.6455 0.00000 340 8.6716 0.00000 341 8.6776 0.00000 342 8.7192 0.00000 343 8.7289 0.00000 344 8.7506 0.00000 345 8.8386 0.00000 346 8.8606 0.00000 347 8.8612 0.00000 348 8.8889 0.00000 349 8.9117 0.00000 350 8.9174 0.00000 351 8.9892 0.00000 352 8.9987 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2537 2.00000 2 -28.2537 2.00000 3 -27.8874 2.00000 4 -27.8874 2.00000 5 -27.8173 2.00000 6 -27.8173 2.00000 7 -27.8114 2.00000 8 -27.8114 2.00000 9 -23.5844 2.00000 10 -23.5772 2.00000 11 -23.5197 2.00000 12 -23.5153 2.00000 13 -23.2665 2.00000 14 -23.2602 2.00000 15 -23.2061 2.00000 16 -23.2025 2.00000 17 -20.1412 2.00000 18 -20.1069 2.00000 19 -20.0901 2.00000 20 -20.0399 2.00000 21 -19.9660 2.00000 22 -19.9551 2.00000 23 -19.9251 2.00000 24 -19.9243 2.00000 25 -19.8823 2.00000 26 -19.8776 2.00000 27 -19.8310 2.00000 28 -19.8307 2.00000 29 -19.7381 2.00000 30 -19.7379 2.00000 31 -19.7209 2.00000 32 -19.7029 2.00000 33 -19.6969 2.00000 34 -19.6841 2.00000 35 -19.6824 2.00000 36 -19.6473 2.00000 37 -19.4386 2.00000 38 -19.4175 2.00000 39 -19.4029 2.00000 40 -19.3946 2.00000 41 -19.3542 2.00000 42 -19.3446 2.00000 43 -19.3240 2.00000 44 -19.3235 2.00000 45 -19.3039 2.00000 46 -19.2952 2.00000 47 -19.2614 2.00000 48 -19.2369 2.00000 49 -19.2167 2.00000 50 -19.1890 2.00000 51 -19.1120 2.00000 52 -19.0969 2.00000 53 -19.0915 2.00000 54 -19.0761 2.00000 55 -19.0323 2.00000 56 -19.0304 2.00000 57 -19.0269 2.00000 58 -19.0090 2.00000 59 -18.9752 2.00000 60 -18.9538 2.00000 61 -18.9188 2.00000 62 -18.8945 2.00000 63 -13.5438 2.00000 64 -13.5436 2.00000 65 -13.0102 2.00000 66 -13.0098 2.00000 67 -12.9241 2.00000 68 -12.9238 2.00000 69 -12.8743 2.00000 70 -12.8742 2.00000 71 -11.7541 2.00000 72 -11.7539 2.00000 73 -11.7530 2.00000 74 -11.7530 2.00000 75 -11.7300 2.00000 76 -11.7298 2.00000 77 -11.4217 2.00000 78 -11.4216 2.00000 79 -11.3985 2.00000 80 -11.3983 2.00000 81 -11.3864 2.00000 82 -11.3860 2.00000 83 -11.3806 2.00000 84 -11.3797 2.00000 85 -11.3559 2.00000 86 -11.3559 2.00000 87 -11.3284 2.00000 88 -11.3283 2.00000 89 -11.3024 2.00000 90 -11.3021 2.00000 91 -11.3011 2.00000 92 -11.3009 2.00000 93 -11.2886 2.00000 94 -11.2885 2.00000 95 -9.5854 2.00000 96 -9.4017 2.00000 97 -9.3752 2.00000 98 -9.2795 2.00000 99 -9.2091 2.00000 100 -9.0974 2.00000 101 -9.0747 2.00000 102 -8.9103 2.00000 103 -8.1360 2.00000 104 -8.1129 2.00000 105 -8.0443 2.00000 106 -7.9012 2.00000 107 -7.8923 2.00000 108 -7.8478 2.00000 109 -7.8144 2.00000 110 -7.7803 2.00000 111 -7.7551 2.00000 112 -7.7449 2.00000 113 -7.7039 2.00000 114 -7.6136 2.00000 115 -7.5993 2.00000 116 -7.5800 2.00000 117 -7.5780 2.00000 118 -7.5555 2.00000 119 -7.4812 2.00000 120 -7.4656 2.00000 121 -7.4405 2.00000 122 -7.3452 2.00000 123 -7.3416 2.00000 124 -7.2421 2.00000 125 -7.2407 2.00000 126 -7.1281 2.00000 127 -7.0553 2.00000 128 -7.0316 2.00000 129 -6.9132 2.00000 130 -6.8755 2.00000 131 -6.8352 2.00000 132 -6.8140 2.00000 133 -6.7394 2.00000 134 -6.7115 2.00000 135 -6.7072 2.00000 136 -6.6919 2.00000 137 -6.5478 2.00000 138 -6.4910 2.00000 139 -6.4832 2.00000 140 -6.4793 2.00000 141 -6.4380 2.00000 142 -6.3226 2.00000 143 -6.3184 2.00000 144 -6.3155 2.00000 145 -6.1077 2.00000 146 -6.0943 2.00000 147 -5.9028 2.00000 148 -5.8845 2.00000 149 -5.5195 2.00000 150 -5.4855 2.00000 151 -5.3519 2.00000 152 -5.3455 2.00000 153 -5.1280 2.00000 154 -5.1256 2.00000 155 -5.0557 2.00000 156 -5.0197 2.00000 157 -4.9246 2.00000 158 -4.9075 2.00000 159 -4.7379 2.00000 160 -4.7210 2.00000 161 -4.7172 2.00000 162 -4.6956 2.00000 163 -4.6035 2.00000 164 -4.5937 2.00000 165 -4.4846 2.00000 166 -4.4548 2.00000 167 -4.4233 2.00000 168 -4.3843 2.00000 169 -3.9709 2.00000 170 -3.9516 2.00000 171 -3.8813 2.00000 172 -3.7774 2.00000 173 -3.7535 2.00000 174 -3.7450 2.00000 175 -3.6637 2.00000 176 -3.6333 2.00000 177 -3.5459 2.00000 178 -3.5021 2.00000 179 -3.4939 2.00000 180 -3.4884 2.00000 181 -3.4766 2.00000 182 -3.3918 2.00000 183 -3.3787 2.00000 184 -3.3680 2.00000 185 -3.3517 2.00000 186 -3.3211 2.00000 187 -3.3197 2.00000 188 -3.2893 2.00000 189 -3.2636 2.00000 190 -3.2428 2.00000 191 -3.2257 2.00000 192 -3.1995 2.00000 193 -3.1977 2.00000 194 -3.1043 2.00000 195 -3.0916 2.00000 196 -3.0853 2.00000 197 -3.0276 2.00000 198 -3.0231 2.00000 199 -2.9478 2.00000 200 -2.9433 2.00000 201 -2.8946 2.00000 202 -2.8894 2.00000 203 -2.8156 2.00000 204 -2.8011 2.00000 205 -2.7806 2.00000 206 -2.7560 2.00000 207 -2.7089 2.00000 208 -2.6995 2.00000 209 -2.5551 2.00000 210 -2.5261 2.00000 211 -2.4720 2.00000 212 -2.4348 2.00000 213 -2.4144 2.00000 214 -2.4119 2.00000 215 -2.3713 2.00000 216 -2.3531 2.00000 217 -2.3315 2.00000 218 -2.2310 2.00000 219 -2.2187 2.00000 220 -2.1532 2.00000 221 -2.1230 2.00000 222 -2.1087 2.00000 223 -2.0600 2.00000 224 -1.9760 2.00000 225 -1.9756 2.00000 226 -1.9697 2.00000 227 -1.9645 2.00000 228 -1.9367 2.00000 229 -1.7023 2.00000 230 -1.6803 2.00000 231 -1.6721 2.00000 232 -1.6709 2.00000 233 -1.6699 2.00000 234 -1.6510 2.00000 235 -1.6096 2.00000 236 -1.5761 2.00000 237 -1.5033 2.00000 238 -1.4615 2.00000 239 -1.4510 2.00000 240 -1.3815 2.00000 241 -1.3622 2.00000 242 -1.3421 2.00000 243 -1.3273 2.00000 244 -1.3134 2.00000 245 -1.2866 2.00000 246 -1.2737 2.00000 247 -1.2654 2.00000 248 -1.2212 2.00000 249 -1.2057 2.00000 250 -1.1827 2.00000 251 -1.1579 2.00000 252 -1.1570 2.00000 253 -1.1418 2.00000 254 -1.1327 2.00000 255 -1.1191 2.00000 256 -1.0869 2.00000 257 -1.0744 2.00000 258 -1.0476 2.00000 259 -1.0336 2.00000 260 -1.0315 2.00000 261 -1.0081 2.00000 262 -1.0000 2.00000 263 -0.9960 2.00000 264 -0.9915 2.00000 265 -0.9860 2.00000 266 -0.9691 2.00000 267 -0.9675 2.00000 268 -0.9472 2.00000 269 -0.9137 2.00000 270 -0.8924 2.00000 271 -0.8681 2.00000 272 -0.8632 2.00000 273 -0.8285 2.00000 274 -0.8256 2.00000 275 -0.7780 2.00000 276 -0.7395 2.00000 277 -0.7228 2.00000 278 -0.6639 2.00000 279 -0.5320 2.00000 280 -0.5223 2.00000 281 5.1469 0.00000 282 5.4591 0.00000 283 5.5172 0.00000 284 5.5991 0.00000 285 6.1221 0.00000 286 6.1873 0.00000 287 6.3549 0.00000 288 6.4966 0.00000 289 6.5101 0.00000 290 6.6516 0.00000 291 6.8308 0.00000 292 6.8580 0.00000 293 6.9498 0.00000 294 7.0871 0.00000 295 7.1030 0.00000 296 7.1328 0.00000 297 7.1722 0.00000 298 7.2528 0.00000 299 7.2713 0.00000 300 7.2873 0.00000 301 7.3848 0.00000 302 7.4142 0.00000 303 7.4306 0.00000 304 7.5603 0.00000 305 7.5749 0.00000 306 7.6001 0.00000 307 7.6458 0.00000 308 7.6671 0.00000 309 7.6860 0.00000 310 7.7217 0.00000 311 7.7885 0.00000 312 7.8213 0.00000 313 7.8220 0.00000 314 7.8669 0.00000 315 7.9023 0.00000 316 7.9346 0.00000 317 7.9571 0.00000 318 7.9723 0.00000 319 8.0370 0.00000 320 8.0533 0.00000 321 8.0964 0.00000 322 8.1550 0.00000 323 8.1907 0.00000 324 8.1977 0.00000 325 8.2283 0.00000 326 8.2431 0.00000 327 8.2892 0.00000 328 8.2910 0.00000 329 8.3437 0.00000 330 8.3736 0.00000 331 8.3974 0.00000 332 8.3984 0.00000 333 8.4230 0.00000 334 8.4951 0.00000 335 8.5317 0.00000 336 8.5639 0.00000 337 8.5887 0.00000 338 8.6008 0.00000 339 8.6130 0.00000 340 8.6852 0.00000 341 8.7062 0.00000 342 8.7492 0.00000 343 8.7896 0.00000 344 8.8268 0.00000 345 8.8414 0.00000 346 8.8681 0.00000 347 8.9019 0.00000 348 8.9149 0.00000 349 8.9206 0.00000 350 8.9547 0.00000 351 8.9999 0.00000 352 9.0224 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2537 2.00000 2 -28.2537 2.00000 3 -27.8874 2.00000 4 -27.8873 2.00000 5 -27.8173 2.00000 6 -27.8173 2.00000 7 -27.8114 2.00000 8 -27.8113 2.00000 9 -23.5836 2.00000 10 -23.5779 2.00000 11 -23.5205 2.00000 12 -23.5145 2.00000 13 -23.2669 2.00000 14 -23.2597 2.00000 15 -23.2056 2.00000 16 -23.2030 2.00000 17 -20.1414 2.00000 18 -20.1071 2.00000 19 -20.0897 2.00000 20 -20.0392 2.00000 21 -19.9648 2.00000 22 -19.9560 2.00000 23 -19.9290 2.00000 24 -19.9228 2.00000 25 -19.8796 2.00000 26 -19.8778 2.00000 27 -19.8324 2.00000 28 -19.8305 2.00000 29 -19.7396 2.00000 30 -19.7365 2.00000 31 -19.7225 2.00000 32 -19.6997 2.00000 33 -19.6969 2.00000 34 -19.6855 2.00000 35 -19.6832 2.00000 36 -19.6466 2.00000 37 -19.4363 2.00000 38 -19.4176 2.00000 39 -19.4047 2.00000 40 -19.3951 2.00000 41 -19.3587 2.00000 42 -19.3408 2.00000 43 -19.3260 2.00000 44 -19.3211 2.00000 45 -19.3037 2.00000 46 -19.2946 2.00000 47 -19.2672 2.00000 48 -19.2297 2.00000 49 -19.2138 2.00000 50 -19.1928 2.00000 51 -19.1122 2.00000 52 -19.0971 2.00000 53 -19.0919 2.00000 54 -19.0761 2.00000 55 -19.0332 2.00000 56 -19.0294 2.00000 57 -19.0275 2.00000 58 -19.0083 2.00000 59 -18.9752 2.00000 60 -18.9537 2.00000 61 -18.9188 2.00000 62 -18.8947 2.00000 63 -13.5442 2.00000 64 -13.5432 2.00000 65 -13.0120 2.00000 66 -13.0079 2.00000 67 -12.9247 2.00000 68 -12.9229 2.00000 69 -12.8766 2.00000 70 -12.8720 2.00000 71 -11.7549 2.00000 72 -11.7537 2.00000 73 -11.7534 2.00000 74 -11.7521 2.00000 75 -11.7300 2.00000 76 -11.7297 2.00000 77 -11.4240 2.00000 78 -11.4182 2.00000 79 -11.4010 2.00000 80 -11.3956 2.00000 81 -11.3893 2.00000 82 -11.3879 2.00000 83 -11.3797 2.00000 84 -11.3768 2.00000 85 -11.3566 2.00000 86 -11.3562 2.00000 87 -11.3311 2.00000 88 -11.3258 2.00000 89 -11.3036 2.00000 90 -11.3030 2.00000 91 -11.3009 2.00000 92 -11.2986 2.00000 93 -11.2903 2.00000 94 -11.2871 2.00000 95 -9.5847 2.00000 96 -9.4015 2.00000 97 -9.3742 2.00000 98 -9.2721 2.00000 99 -9.2126 2.00000 100 -9.1006 2.00000 101 -9.0815 2.00000 102 -8.9054 2.00000 103 -8.1372 2.00000 104 -8.1118 2.00000 105 -8.0448 2.00000 106 -7.9132 2.00000 107 -7.8786 2.00000 108 -7.8522 2.00000 109 -7.8121 2.00000 110 -7.7924 2.00000 111 -7.7729 2.00000 112 -7.7074 2.00000 113 -7.6868 2.00000 114 -7.6451 2.00000 115 -7.6147 2.00000 116 -7.5796 2.00000 117 -7.5705 2.00000 118 -7.5194 2.00000 119 -7.4828 2.00000 120 -7.4704 2.00000 121 -7.4393 2.00000 122 -7.3639 2.00000 123 -7.3408 2.00000 124 -7.2637 2.00000 125 -7.2217 2.00000 126 -7.1188 2.00000 127 -7.0571 2.00000 128 -7.0184 2.00000 129 -6.9133 2.00000 130 -6.8997 2.00000 131 -6.8261 2.00000 132 -6.7816 2.00000 133 -6.7742 2.00000 134 -6.7626 2.00000 135 -6.6943 2.00000 136 -6.6652 2.00000 137 -6.5275 2.00000 138 -6.4888 2.00000 139 -6.4851 2.00000 140 -6.4816 2.00000 141 -6.4374 2.00000 142 -6.3409 2.00000 143 -6.3216 2.00000 144 -6.2978 2.00000 145 -6.1208 2.00000 146 -6.0778 2.00000 147 -5.8972 2.00000 148 -5.8960 2.00000 149 -5.5370 2.00000 150 -5.4281 2.00000 151 -5.3871 2.00000 152 -5.3424 2.00000 153 -5.1490 2.00000 154 -5.1130 2.00000 155 -5.0568 2.00000 156 -5.0127 2.00000 157 -4.9840 2.00000 158 -4.8400 2.00000 159 -4.7394 2.00000 160 -4.7140 2.00000 161 -4.7132 2.00000 162 -4.7038 2.00000 163 -4.6443 2.00000 164 -4.5748 2.00000 165 -4.4782 2.00000 166 -4.4619 2.00000 167 -4.4212 2.00000 168 -4.3888 2.00000 169 -3.9713 2.00000 170 -3.9445 2.00000 171 -3.8953 2.00000 172 -3.7751 2.00000 173 -3.7706 2.00000 174 -3.7200 2.00000 175 -3.6474 2.00000 176 -3.6213 2.00000 177 -3.5304 2.00000 178 -3.5294 2.00000 179 -3.5104 2.00000 180 -3.4804 2.00000 181 -3.4646 2.00000 182 -3.4229 2.00000 183 -3.3875 2.00000 184 -3.3585 2.00000 185 -3.3209 2.00000 186 -3.3143 2.00000 187 -3.3112 2.00000 188 -3.2740 2.00000 189 -3.2702 2.00000 190 -3.2425 2.00000 191 -3.2411 2.00000 192 -3.2006 2.00000 193 -3.1941 2.00000 194 -3.1271 2.00000 195 -3.1121 2.00000 196 -3.0942 2.00000 197 -3.0232 2.00000 198 -2.9988 2.00000 199 -2.9598 2.00000 200 -2.9302 2.00000 201 -2.8842 2.00000 202 -2.8808 2.00000 203 -2.8288 2.00000 204 -2.8024 2.00000 205 -2.7830 2.00000 206 -2.7377 2.00000 207 -2.7046 2.00000 208 -2.6932 2.00000 209 -2.5915 2.00000 210 -2.5082 2.00000 211 -2.4614 2.00000 212 -2.4522 2.00000 213 -2.4102 2.00000 214 -2.3974 2.00000 215 -2.3801 2.00000 216 -2.3529 2.00000 217 -2.3321 2.00000 218 -2.2291 2.00000 219 -2.2005 2.00000 220 -2.1665 2.00000 221 -2.1323 2.00000 222 -2.1181 2.00000 223 -2.0617 2.00000 224 -2.0016 2.00000 225 -1.9690 2.00000 226 -1.9609 2.00000 227 -1.9577 2.00000 228 -1.9481 2.00000 229 -1.6974 2.00000 230 -1.6868 2.00000 231 -1.6685 2.00000 232 -1.6642 2.00000 233 -1.6625 2.00000 234 -1.6543 2.00000 235 -1.6009 2.00000 236 -1.5746 2.00000 237 -1.4917 2.00000 238 -1.4671 2.00000 239 -1.4483 2.00000 240 -1.4119 2.00000 241 -1.3573 2.00000 242 -1.3475 2.00000 243 -1.3376 2.00000 244 -1.3300 2.00000 245 -1.3099 2.00000 246 -1.2860 2.00000 247 -1.2319 2.00000 248 -1.2291 2.00000 249 -1.1807 2.00000 250 -1.1756 2.00000 251 -1.1750 2.00000 252 -1.1514 2.00000 253 -1.1219 2.00000 254 -1.0919 2.00000 255 -1.0895 2.00000 256 -1.0842 2.00000 257 -1.0746 2.00000 258 -1.0741 2.00000 259 -1.0621 2.00000 260 -1.0453 2.00000 261 -1.0216 2.00000 262 -1.0053 2.00000 263 -0.9993 2.00000 264 -0.9926 2.00000 265 -0.9855 2.00000 266 -0.9636 2.00000 267 -0.9454 2.00000 268 -0.9204 2.00000 269 -0.9137 2.00000 270 -0.8929 2.00000 271 -0.8857 2.00000 272 -0.8655 2.00000 273 -0.8284 2.00000 274 -0.8236 2.00000 275 -0.7895 2.00000 276 -0.7487 2.00000 277 -0.7169 2.00000 278 -0.6723 2.00000 279 -0.5229 2.00000 280 -0.5201 2.00000 281 5.2353 0.00000 282 5.4728 0.00000 283 5.6765 0.00000 284 5.7105 0.00000 285 5.7881 0.00000 286 5.9380 0.00000 287 6.0947 0.00000 288 6.4361 0.00000 289 6.7383 0.00000 290 6.7637 0.00000 291 6.9064 0.00000 292 7.0058 0.00000 293 7.0074 0.00000 294 7.0605 0.00000 295 7.1081 0.00000 296 7.1582 0.00000 297 7.1859 0.00000 298 7.2108 0.00000 299 7.2557 0.00000 300 7.3509 0.00000 301 7.3998 0.00000 302 7.4829 0.00000 303 7.5234 0.00000 304 7.5319 0.00000 305 7.5495 0.00000 306 7.6266 0.00000 307 7.6615 0.00000 308 7.6657 0.00000 309 7.6867 0.00000 310 7.7682 0.00000 311 7.7814 0.00000 312 7.8034 0.00000 313 7.8078 0.00000 314 7.8711 0.00000 315 7.8927 0.00000 316 7.9199 0.00000 317 7.9518 0.00000 318 7.9717 0.00000 319 8.0101 0.00000 320 8.0370 0.00000 321 8.0551 0.00000 322 8.0930 0.00000 323 8.1242 0.00000 324 8.1716 0.00000 325 8.1889 0.00000 326 8.2172 0.00000 327 8.2327 0.00000 328 8.3039 0.00000 329 8.3583 0.00000 330 8.3850 0.00000 331 8.3974 0.00000 332 8.4364 0.00000 333 8.4772 0.00000 334 8.5184 0.00000 335 8.5252 0.00000 336 8.5648 0.00000 337 8.6045 0.00000 338 8.6111 0.00000 339 8.6198 0.00000 340 8.6278 0.00000 341 8.6882 0.00000 342 8.7085 0.00000 343 8.7156 0.00000 344 8.8056 0.00000 345 8.8109 0.00000 346 8.9041 0.00000 347 8.9266 0.00000 348 8.9512 0.00000 349 8.9882 0.00000 350 8.9958 0.00000 351 9.0147 0.00000 352 9.0202 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.090 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.090 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.797 -0.000 0.000 -16.549 -0.000 0.000 -0.001 -0.001 -0.000 -16.799 0.000 -0.000 -16.551 0.000 -0.001 -0.001 0.000 0.000 -16.798 0.000 0.000 -16.550 -0.000 -0.000 -16.549 -0.000 0.000 -16.297 -0.000 0.000 -0.001 -0.001 -0.000 -16.551 0.000 -0.000 -16.299 0.000 -0.001 -0.001 0.000 0.000 -16.550 0.000 0.000 -16.298 0.000 0.000 -0.002 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.013 -0.021 0.000 0.014 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.073 0.008 0.000 -0.064 0.003 0.000 0.000 -0.000 -0.002 0.001 0.000 0.000 3.182 0.000 0.000 -1.183 0.000 0.000 0.030 0.007 0.000 0.000 0.000 -0.013 0.073 0.000 3.050 -0.050 0.000 -1.078 0.049 0.000 0.000 0.030 -0.013 -0.005 -0.021 0.008 0.000 -0.050 3.228 0.000 0.049 -1.235 0.000 0.000 -0.016 -0.010 -0.010 0.000 0.000 -1.183 0.000 0.000 1.196 0.000 0.000 -0.024 -0.006 0.000 0.000 0.000 0.014 -0.064 0.000 -1.078 0.049 0.000 1.117 -0.048 0.000 0.000 -0.024 0.013 0.005 0.021 0.003 0.000 0.049 -1.235 0.000 -0.048 1.253 0.000 0.000 0.012 0.009 0.010 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 -0.006 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.030 -0.016 0.000 -0.024 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.005 0.010 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2907730 Edisp (eV): -12.29964 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.75456 1126.75456 1126.75456 Ewald -5135.83082 -8208.11420 -7143.05375 0.00000 -0.00013 374.38168 Hartree 6062.33363 3988.65255 4416.69088 -0.00000 -0.00001 260.83868 E(xc) -2508.41149 -2513.19209 -2509.52599 0.00003 0.00000 1.10865 Local -9178.90983 -4255.31231 -5531.29029 0.00027 0.00004 -617.92598 n-local -683.56211 -692.90671 -683.20715 0.00276 -0.00306 -2.34922 augment 156.68032 170.61118 155.69549 -0.00044 -0.00006 -0.43952 Kinetic 10174.88035 10398.22909 10181.46990 0.06545 -0.00086 -16.21670 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.01504 -15.01737 -13.67813 0.00000 -0.00000 0.42742 ------------------------------------------------------------------------------------- Total -0.08042 -0.29529 -0.14448 0.00000 0.00000 -0.17499 in kB -0.08408 -0.30872 -0.15105 0.00000 0.00000 -0.18295 external pressure = -0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.48 direct lattice vectors reciprocal lattice vectors 19.912530536 0.000000000 -0.209280101 0.050270372 -0.062215878 0.004827599 9.956265268 8.036533692 -0.104640050 0.000000000 0.124431756 0.000000000 -0.920573040 0.000000000 9.586038150 0.001097491 0.000000000 0.104423778 length of vectors 19.913630270 12.795469566 9.630139259 0.080132587 0.124431756 0.104429545 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 -.986E-06 0.541E+02 0.126E+03 -.103E-04 -.545E+02 0.467E+00 0.000E+00 0.393E+00 -.135E-02 0.140E-07 -.213E-03 0.127E+03 0.986E-06 -.541E+02 -.126E+03 0.103E-04 0.545E+02 -.467E+00 0.000E+00 -.393E+00 0.135E-02 -.140E-07 0.213E-03 -.140E+03 -.146E-05 0.593E+02 0.139E+03 0.195E-04 -.596E+02 0.620E+00 -.847E-21 0.289E+00 0.307E-02 -.122E-07 -.474E-03 0.140E+03 0.146E-05 -.593E+02 -.139E+03 -.195E-04 0.596E+02 -.620E+00 0.847E-21 -.289E+00 -.307E-02 0.122E-07 0.474E-03 -.358E+02 -.744E+02 -.640E+02 0.352E+02 0.738E+02 0.645E+02 0.539E+00 0.541E+00 -.409E+00 -.145E-03 0.931E-03 0.299E-04 0.358E+02 -.744E+02 0.640E+02 -.352E+02 0.738E+02 -.645E+02 -.539E+00 0.541E+00 0.409E+00 0.145E-03 0.931E-03 -.299E-04 0.358E+02 0.744E+02 0.640E+02 -.352E+02 -.738E+02 -.645E+02 -.539E+00 -.541E+00 0.409E+00 0.145E-03 -.931E-03 -.299E-04 -.358E+02 0.744E+02 -.640E+02 0.352E+02 -.738E+02 0.645E+02 0.539E+00 -.541E+00 -.409E+00 -.145E-03 -.931E-03 0.299E-04 -.822E-12 0.858E-14 -.220E-11 0.166E-11 -.327E-12 0.444E-11 -.586E-25 0.000E+00 0.000E+00 -.455E-12 -.103E-11 -.508E-12 -.158E-13 0.363E-13 0.363E-13 -.102E-12 0.514E-13 0.341E-13 -.485E-26 0.000E+00 0.000E+00 -.452E-14 -.104E-11 -.599E-12 -.304E-13 0.519E-14 -.232E-13 0.380E-12 0.200E-12 -.124E-13 -.388E-25 0.000E+00 0.000E+00 -.118E-11 -.842E-12 0.130E-11 0.103E-11 0.313E-11 0.228E-11 0.440E-12 -.985E-13 0.561E-12 0.000E+00 0.000E+00 0.000E+00 0.174E-12 0.349E-12 0.308E-12 -.101E+01 0.806E+00 0.196E+01 0.102E+01 -.641E+00 -.231E+01 -.156E-01 -.147E+00 0.341E+00 0.540E-04 0.469E-03 0.245E-04 0.101E+01 0.806E+00 -.196E+01 -.102E+01 -.641E+00 0.231E+01 0.156E-01 -.147E+00 -.341E+00 -.540E-04 0.469E-03 -.245E-04 0.101E+01 -.806E+00 -.196E+01 -.102E+01 0.641E+00 0.231E+01 0.156E-01 0.147E+00 -.341E+00 -.540E-04 -.469E-03 -.245E-04 -.101E+01 -.806E+00 0.196E+01 0.102E+01 0.641E+00 -.231E+01 -.156E-01 0.147E+00 0.341E+00 0.540E-04 -.469E-03 0.245E-04 -.549E+02 0.466E+01 -.576E+01 0.540E+02 -.663E+01 0.635E+01 0.931E+00 0.198E+01 -.596E+00 -.484E-03 0.377E-02 -.251E-03 0.549E+02 0.466E+01 0.576E+01 -.540E+02 -.663E+01 -.635E+01 -.931E+00 0.198E+01 0.596E+00 0.484E-03 0.377E-02 0.251E-03 0.549E+02 -.466E+01 0.576E+01 -.540E+02 0.663E+01 -.635E+01 -.931E+00 -.198E+01 0.596E+00 0.484E-03 -.377E-02 0.251E-03 -.549E+02 -.466E+01 -.576E+01 0.540E+02 0.663E+01 0.635E+01 0.931E+00 -.198E+01 -.596E+00 -.484E-03 -.377E-02 -.251E-03 0.519E+02 -.389E+01 0.119E+02 -.544E+02 0.535E+01 -.118E+02 0.249E+01 -.146E+01 -.637E-01 -.191E-02 0.234E-02 -.107E-02 -.519E+02 -.389E+01 -.119E+02 0.544E+02 0.535E+01 0.118E+02 -.249E+01 -.146E+01 0.637E-01 0.191E-02 0.234E-02 0.107E-02 -.519E+02 0.389E+01 -.119E+02 0.544E+02 -.535E+01 0.118E+02 -.249E+01 0.146E+01 0.637E-01 0.191E-02 -.234E-02 0.107E-02 0.519E+02 0.389E+01 0.119E+02 -.544E+02 -.535E+01 -.118E+02 0.249E+01 0.146E+01 -.637E-01 -.191E-02 -.234E-02 -.107E-02 0.132E+02 0.203E-06 -.559E+02 -.136E+02 0.104E-04 0.561E+02 0.386E+00 -.271E-19 -.244E+00 0.546E-03 -.151E-07 0.296E-02 -.132E+02 -.203E-06 0.559E+02 0.136E+02 -.104E-04 -.561E+02 -.386E+00 0.271E-19 0.244E+00 -.546E-03 0.151E-07 -.296E-02 0.361E+02 0.587E-06 0.760E+02 -.367E+02 0.786E-05 -.764E+02 0.626E+00 -.542E-19 0.438E+00 0.360E-03 -.165E-07 0.219E-02 -.361E+02 -.587E-06 -.760E+02 0.367E+02 -.786E-05 0.764E+02 -.626E+00 0.542E-19 -.438E+00 -.360E-03 0.165E-07 -.219E-02 0.207E+02 -.817E+02 0.314E+02 -.209E+02 0.819E+02 -.319E+02 0.232E+00 -.175E+00 0.393E+00 -.698E-03 0.217E-02 -.160E-02 -.207E+02 -.817E+02 -.314E+02 0.209E+02 0.819E+02 0.319E+02 -.232E+00 -.175E+00 -.393E+00 0.698E-03 0.217E-02 0.160E-02 -.207E+02 0.817E+02 -.314E+02 0.209E+02 -.819E+02 0.319E+02 -.232E+00 0.175E+00 -.393E+00 0.698E-03 -.217E-02 0.160E-02 0.207E+02 0.817E+02 0.314E+02 -.209E+02 -.819E+02 -.319E+02 0.232E+00 0.175E+00 0.393E+00 -.698E-03 -.217E-02 -.160E-02 0.242E+02 -.227E+03 0.100E+03 -.343E+02 0.262E+03 -.121E+03 0.101E+02 -.352E+02 0.202E+02 0.124E-02 0.126E-02 0.662E-03 -.242E+02 -.227E+03 -.100E+03 0.343E+02 0.262E+03 0.121E+03 -.101E+02 -.352E+02 -.202E+02 -.124E-02 0.126E-02 -.662E-03 -.242E+02 0.227E+03 -.100E+03 0.343E+02 -.262E+03 0.121E+03 -.101E+02 0.352E+02 -.202E+02 -.124E-02 -.126E-02 -.662E-03 0.242E+02 0.227E+03 0.100E+03 -.343E+02 -.262E+03 -.121E+03 0.101E+02 0.352E+02 0.202E+02 0.124E-02 -.126E-02 0.662E-03 0.101E+02 0.236E+03 0.113E+03 -.191E+02 -.272E+03 -.135E+03 0.894E+01 0.359E+02 0.222E+02 0.407E-03 0.117E-02 0.689E-03 -.101E+02 0.236E+03 -.113E+03 0.191E+02 -.272E+03 0.135E+03 -.894E+01 0.359E+02 -.222E+02 -.407E-03 0.117E-02 -.689E-03 -.101E+02 -.236E+03 -.113E+03 0.191E+02 0.272E+03 0.135E+03 -.894E+01 -.359E+02 -.222E+02 -.407E-03 -.117E-02 -.689E-03 0.101E+02 -.236E+03 0.113E+03 -.191E+02 0.272E+03 -.135E+03 0.894E+01 -.359E+02 0.222E+02 0.407E-03 -.117E-02 0.689E-03 0.346E+02 0.141E+02 -.236E+03 -.487E+02 -.160E+02 0.277E+03 0.142E+02 0.187E+01 -.411E+02 0.104E-02 0.210E-02 -.118E-02 -.346E+02 0.141E+02 0.236E+03 0.487E+02 -.160E+02 -.277E+03 -.142E+02 0.187E+01 0.411E+02 -.104E-02 0.210E-02 0.118E-02 -.346E+02 -.141E+02 0.236E+03 0.487E+02 0.160E+02 -.277E+03 -.142E+02 -.187E+01 0.411E+02 -.104E-02 -.210E-02 0.118E-02 0.346E+02 -.141E+02 -.236E+03 -.487E+02 0.160E+02 0.277E+03 0.142E+02 -.187E+01 -.411E+02 0.104E-02 -.210E-02 -.118E-02 -.128E+02 -.204E+03 0.988E+02 0.452E+01 0.238E+03 -.115E+03 0.837E+01 -.340E+02 0.163E+02 -.175E-03 0.250E-02 0.632E-03 0.128E+02 -.204E+03 -.988E+02 -.452E+01 0.238E+03 0.115E+03 -.837E+01 -.340E+02 -.163E+02 0.175E-03 0.250E-02 -.632E-03 0.128E+02 0.204E+03 -.988E+02 -.452E+01 -.238E+03 0.115E+03 -.837E+01 0.340E+02 -.163E+02 0.175E-03 -.250E-02 -.632E-03 -.128E+02 0.204E+03 0.988E+02 0.452E+01 -.238E+03 -.115E+03 0.837E+01 0.340E+02 0.163E+02 -.175E-03 -.250E-02 0.632E-03 0.754E+01 0.196E+03 0.103E+03 -.179E+02 -.228E+03 -.119E+03 0.105E+02 0.323E+02 0.162E+02 0.245E-02 0.231E-02 0.124E-02 -.754E+01 0.196E+03 -.103E+03 0.179E+02 -.228E+03 0.119E+03 -.105E+02 0.323E+02 -.162E+02 -.245E-02 0.231E-02 -.124E-02 -.754E+01 -.196E+03 -.103E+03 0.179E+02 0.228E+03 0.119E+03 -.105E+02 -.323E+02 -.162E+02 -.245E-02 -.231E-02 -.124E-02 0.754E+01 -.196E+03 0.103E+03 -.179E+02 0.228E+03 -.119E+03 0.105E+02 -.323E+02 0.162E+02 0.245E-02 -.231E-02 0.124E-02 0.255E+02 -.123E+02 -.224E+03 -.380E+02 0.139E+02 0.263E+03 0.125E+02 -.164E+01 -.388E+02 0.145E-02 0.117E-02 0.639E-03 -.255E+02 -.123E+02 0.224E+03 0.380E+02 0.139E+02 -.263E+03 -.125E+02 -.164E+01 0.388E+02 -.145E-02 0.117E-02 -.639E-03 -.255E+02 0.123E+02 0.224E+03 0.380E+02 -.139E+02 -.263E+03 -.125E+02 0.164E+01 0.388E+02 -.145E-02 -.117E-02 -.639E-03 0.255E+02 0.123E+02 -.224E+03 -.380E+02 -.139E+02 0.263E+03 0.125E+02 0.164E+01 -.388E+02 0.145E-02 -.117E-02 0.639E-03 -.248E+03 -.461E+02 -.123E+02 0.288E+03 0.524E+02 0.161E+02 -.404E+02 -.628E+01 -.379E+01 -.165E-02 0.151E-02 0.126E-03 0.248E+03 -.461E+02 0.123E+02 -.288E+03 0.524E+02 -.161E+02 0.404E+02 -.628E+01 0.379E+01 0.165E-02 0.151E-02 -.126E-03 0.248E+03 0.461E+02 0.123E+02 -.288E+03 -.524E+02 -.161E+02 0.404E+02 0.628E+01 0.379E+01 0.165E-02 -.151E-02 -.126E-03 -.248E+03 0.461E+02 -.123E+02 0.288E+03 -.524E+02 0.161E+02 -.404E+02 0.628E+01 -.379E+01 -.165E-02 -.151E-02 0.126E-03 -.279E+03 0.166E+02 -.224E+01 0.326E+03 -.182E+02 0.329E+01 -.469E+02 0.156E+01 -.109E+01 0.247E-03 0.646E-03 0.217E-03 0.279E+03 0.166E+02 0.224E+01 -.326E+03 -.182E+02 -.329E+01 0.469E+02 0.156E+01 0.109E+01 -.247E-03 0.646E-03 -.217E-03 0.279E+03 -.166E+02 0.224E+01 -.326E+03 0.182E+02 -.329E+01 0.469E+02 -.156E+01 0.109E+01 -.247E-03 -.646E-03 -.217E-03 -.279E+03 -.166E+02 -.224E+01 0.326E+03 0.182E+02 0.329E+01 -.469E+02 -.156E+01 -.109E+01 0.247E-03 -.646E-03 0.217E-03 -.122E+02 -.203E-06 -.123E+03 -.180E+01 0.204E-05 0.909E+02 0.140E+02 0.000E+00 0.325E+02 -.897E-03 0.843E-07 0.290E-02 0.122E+02 0.203E-06 0.123E+03 0.180E+01 -.204E-05 -.909E+02 -.140E+02 0.000E+00 -.325E+02 0.897E-03 -.843E-07 -.290E-02 0.425E+00 0.313E-05 -.111E+03 -.466E+01 -.405E-06 0.778E+02 0.423E+01 0.000E+00 0.329E+02 -.123E-03 0.131E-07 -.145E-02 -.425E+00 -.313E-05 0.111E+03 0.466E+01 0.405E-06 -.778E+02 -.423E+01 0.000E+00 -.329E+02 0.123E-03 -.131E-07 0.145E-02 0.271E+02 0.528E+02 -.801E+00 -.319E+02 -.209E+02 -.956E+01 0.483E+01 -.319E+02 0.104E+02 0.282E-03 -.413E-03 0.151E-03 -.271E+02 0.528E+02 0.801E+00 0.319E+02 -.209E+02 0.956E+01 -.483E+01 -.319E+02 -.104E+02 -.282E-03 -.413E-03 -.151E-03 -.271E+02 -.528E+02 0.801E+00 0.319E+02 0.209E+02 0.956E+01 -.483E+01 0.319E+02 -.104E+02 -.282E-03 0.413E-03 -.151E-03 0.271E+02 -.528E+02 -.801E+00 -.319E+02 0.209E+02 -.956E+01 0.483E+01 0.319E+02 0.104E+02 0.282E-03 0.413E-03 0.151E-03 0.189E+02 -.106E+03 0.157E+03 -.535E+02 0.992E+02 -.176E+03 0.346E+02 0.687E+01 0.189E+02 -.166E-03 0.161E-02 -.143E-03 -.189E+02 -.106E+03 -.157E+03 0.535E+02 0.992E+02 0.176E+03 -.346E+02 0.687E+01 -.189E+02 0.166E-03 0.161E-02 0.143E-03 -.189E+02 0.106E+03 -.157E+03 0.535E+02 -.992E+02 0.176E+03 -.346E+02 -.687E+01 -.189E+02 0.166E-03 -.161E-02 0.143E-03 0.189E+02 0.106E+03 0.157E+03 -.535E+02 -.992E+02 -.176E+03 0.346E+02 -.687E+01 0.189E+02 -.166E-03 -.161E-02 -.143E-03 0.232E+02 0.105E+03 0.115E+03 -.604E+02 -.933E+02 -.118E+03 0.372E+02 -.118E+02 0.282E+01 0.756E-03 0.254E-03 -.266E-02 -.232E+02 0.105E+03 -.115E+03 0.604E+02 -.933E+02 0.118E+03 -.372E+02 -.118E+02 -.282E+01 -.756E-03 0.254E-03 0.266E-02 -.232E+02 -.105E+03 -.115E+03 0.604E+02 0.933E+02 0.118E+03 -.372E+02 0.118E+02 -.282E+01 -.756E-03 -.254E-03 0.266E-02 0.232E+02 -.105E+03 0.115E+03 -.604E+02 0.933E+02 -.118E+03 0.372E+02 0.118E+02 0.282E+01 0.756E-03 -.254E-03 -.266E-02 -.166E+02 0.358E+02 -.285E+02 0.381E+02 -.138E+02 0.415E+02 -.215E+02 -.220E+02 -.130E+02 0.772E-03 -.108E-03 0.189E-03 0.166E+02 0.358E+02 0.285E+02 -.381E+02 -.138E+02 -.415E+02 0.215E+02 -.220E+02 0.130E+02 -.772E-03 -.108E-03 -.189E-03 0.166E+02 -.358E+02 0.285E+02 -.381E+02 0.138E+02 -.415E+02 0.215E+02 0.220E+02 0.130E+02 -.772E-03 0.108E-03 -.189E-03 -.166E+02 -.358E+02 -.285E+02 0.381E+02 0.138E+02 0.415E+02 -.215E+02 0.220E+02 -.130E+02 0.772E-03 0.108E-03 0.189E-03 0.328E+02 -.416E-05 -.525E+02 -.611E+02 -.128E-05 0.295E+02 0.284E+02 0.136E-19 0.230E+02 0.419E-04 -.722E-08 -.783E-03 -.328E+02 0.416E-05 0.525E+02 0.611E+02 0.128E-05 -.295E+02 -.284E+02 -.136E-19 -.230E+02 -.419E-04 0.722E-08 0.783E-03 -.737E+02 0.172E-05 -.375E+02 0.816E+02 0.381E-07 0.390E+02 -.791E+01 -.424E-21 -.146E+01 0.343E-03 -.693E-08 0.356E-03 0.737E+02 -.172E-05 0.375E+02 -.816E+02 -.381E-07 -.390E+02 0.791E+01 0.424E-21 0.146E+01 -.343E-03 0.693E-08 -.356E-03 0.313E+02 -.510E-06 -.941E+02 -.353E+02 0.456E-06 0.102E+03 0.404E+01 0.106E-21 -.746E+01 0.892E-04 -.649E-09 0.217E-03 -.313E+02 0.510E-06 0.941E+02 0.353E+02 -.456E-06 -.102E+03 -.404E+01 -.106E-21 0.746E+01 -.892E-04 0.650E-09 -.217E-03 -.533E+02 -.197E-06 -.392E+02 0.601E+02 0.359E-07 0.420E+02 -.678E+01 0.000E+00 -.280E+01 -.272E-03 0.150E-08 -.261E-03 0.533E+02 0.197E-06 0.392E+02 -.601E+02 -.359E-07 -.420E+02 0.678E+01 0.000E+00 0.280E+01 0.272E-03 -.150E-08 0.261E-03 0.481E+02 0.316E-08 -.901E+02 -.533E+02 0.150E-06 0.968E+02 0.519E+01 0.212E-21 -.667E+01 0.112E-03 0.354E-08 -.359E-03 -.481E+02 -.316E-08 0.901E+02 0.533E+02 -.150E-06 -.968E+02 -.519E+01 -.212E-21 0.667E+01 -.112E-03 -.354E-08 0.359E-03 -.359E+02 0.270E+02 -.491E+02 0.402E+02 -.289E+02 0.543E+02 -.438E+01 0.189E+01 -.519E+01 -.376E-04 -.899E-04 -.888E-04 0.359E+02 0.270E+02 0.491E+02 -.402E+02 -.289E+02 -.543E+02 0.438E+01 0.189E+01 0.519E+01 0.376E-04 -.899E-04 0.888E-04 0.359E+02 -.270E+02 0.491E+02 -.402E+02 0.289E+02 -.543E+02 0.438E+01 -.189E+01 0.519E+01 0.376E-04 0.899E-04 0.888E-04 -.359E+02 -.270E+02 -.491E+02 0.402E+02 0.289E+02 0.543E+02 -.438E+01 -.189E+01 -.519E+01 -.376E-04 0.899E-04 -.888E-04 0.417E+02 0.656E+02 0.188E+02 -.459E+02 -.717E+02 -.206E+02 0.418E+01 0.615E+01 0.179E+01 0.114E-03 -.826E-04 -.137E-05 -.417E+02 0.656E+02 -.188E+02 0.459E+02 -.717E+02 0.206E+02 -.418E+01 0.615E+01 -.179E+01 -.114E-03 -.826E-04 0.137E-05 -.417E+02 -.656E+02 -.188E+02 0.459E+02 0.717E+02 0.206E+02 -.418E+01 -.615E+01 -.179E+01 -.114E-03 0.826E-04 0.137E-05 0.417E+02 -.656E+02 0.188E+02 -.459E+02 0.717E+02 -.206E+02 0.418E+01 -.615E+01 0.179E+01 0.114E-03 0.826E-04 -.137E-05 -.630E+02 -.189E+02 0.459E+02 0.700E+02 0.187E+02 -.494E+02 -.700E+01 0.276E+00 0.346E+01 -.916E-04 0.255E-03 0.487E-04 0.630E+02 -.189E+02 -.459E+02 -.700E+02 0.187E+02 0.494E+02 0.700E+01 0.276E+00 -.346E+01 0.916E-04 0.255E-03 -.487E-04 0.630E+02 0.189E+02 -.459E+02 -.700E+02 -.187E+02 0.494E+02 0.700E+01 -.276E+00 -.346E+01 0.916E-04 -.255E-03 -.487E-04 -.630E+02 0.189E+02 0.459E+02 0.700E+02 -.187E+02 -.494E+02 -.700E+01 -.276E+00 0.346E+01 -.916E-04 -.255E-03 0.487E-04 -.176E+02 -.454E+02 -.242E+02 0.187E+02 0.489E+02 0.311E+02 -.113E+01 -.354E+01 -.692E+01 -.180E-04 0.328E-03 0.128E-03 0.176E+02 -.454E+02 0.242E+02 -.187E+02 0.489E+02 -.311E+02 0.113E+01 -.354E+01 0.692E+01 0.180E-04 0.328E-03 -.128E-03 0.176E+02 0.454E+02 0.242E+02 -.187E+02 -.489E+02 -.311E+02 0.113E+01 0.354E+01 0.692E+01 0.180E-04 -.328E-03 -.128E-03 -.176E+02 0.454E+02 -.242E+02 0.187E+02 -.489E+02 0.311E+02 -.113E+01 0.354E+01 -.692E+01 -.180E-04 -.328E-03 0.128E-03 -.524E+02 0.258E+02 0.659E+02 0.579E+02 -.261E+02 -.722E+02 -.555E+01 0.197E+00 0.629E+01 0.429E-04 -.177E-03 0.581E-04 0.524E+02 0.258E+02 -.659E+02 -.579E+02 -.261E+02 0.722E+02 0.555E+01 0.197E+00 -.629E+01 -.429E-04 -.177E-03 -.581E-04 0.524E+02 -.258E+02 -.659E+02 -.579E+02 0.261E+02 0.722E+02 0.555E+01 -.197E+00 -.629E+01 -.429E-04 0.177E-03 -.581E-04 -.524E+02 -.258E+02 0.659E+02 0.579E+02 0.261E+02 -.722E+02 -.555E+01 -.197E+00 0.629E+01 0.429E-04 0.177E-03 0.581E-04 -.325E+02 0.507E+02 -.234E+02 0.354E+02 -.547E+02 0.297E+02 -.285E+01 0.407E+01 -.627E+01 0.170E-03 0.849E-05 -.360E-03 0.325E+02 0.507E+02 0.234E+02 -.354E+02 -.547E+02 -.297E+02 0.285E+01 0.407E+01 0.627E+01 -.170E-03 0.848E-05 0.360E-03 0.325E+02 -.507E+02 0.234E+02 -.354E+02 0.547E+02 -.297E+02 0.285E+01 -.407E+01 0.627E+01 -.170E-03 -.849E-05 0.360E-03 -.325E+02 -.507E+02 -.234E+02 0.354E+02 0.547E+02 0.297E+02 -.285E+01 -.407E+01 -.627E+01 0.170E-03 -.848E-05 -.360E-03 -.258E+01 0.802E+02 -.304E+01 0.328E+01 -.879E+02 0.245E+01 -.733E+00 0.767E+01 0.585E+00 0.143E-03 0.115E-04 0.923E-04 0.258E+01 0.802E+02 0.304E+01 -.328E+01 -.879E+02 -.245E+01 0.733E+00 0.767E+01 -.585E+00 -.143E-03 0.115E-04 -.923E-04 0.258E+01 -.802E+02 0.304E+01 -.328E+01 0.879E+02 -.245E+01 0.733E+00 -.767E+01 -.585E+00 -.143E-03 -.115E-04 -.923E-04 -.258E+01 -.802E+02 -.304E+01 0.328E+01 0.879E+02 0.245E+01 -.733E+00 -.767E+01 0.585E+00 0.143E-03 -.115E-04 0.923E-04 0.467E+02 -.103E+02 0.216E+02 -.535E+02 0.120E+02 -.255E+02 0.677E+01 -.179E+01 0.384E+01 0.257E-03 -.149E-04 0.137E-04 -.467E+02 -.103E+02 -.216E+02 0.535E+02 0.120E+02 0.255E+02 -.677E+01 -.179E+01 -.384E+01 -.257E-03 -.149E-04 -.137E-04 -.467E+02 0.103E+02 -.216E+02 0.535E+02 -.120E+02 0.255E+02 -.677E+01 0.179E+01 -.384E+01 -.257E-03 0.149E-04 -.137E-04 0.467E+02 0.103E+02 0.216E+02 -.535E+02 -.120E+02 -.255E+02 0.677E+01 0.179E+01 0.384E+01 0.257E-03 0.149E-04 0.137E-04 -.597E+02 -.695E-06 0.157E+02 0.668E+02 -.130E-05 -.182E+02 -.709E+01 0.000E+00 0.246E+01 -.192E-03 0.464E-08 -.348E-04 0.597E+02 0.695E-06 -.157E+02 -.668E+02 0.130E-05 0.182E+02 0.709E+01 0.000E+00 -.246E+01 0.192E-03 -.464E-08 0.348E-04 0.131E+02 0.844E-07 -.803E+02 -.135E+02 -.121E-06 0.885E+02 0.408E+00 0.000E+00 -.815E+01 -.522E-04 0.199E-08 0.247E-03 -.131E+02 -.844E-07 0.803E+02 0.135E+02 0.121E-06 -.885E+02 -.408E+00 0.000E+00 0.815E+01 0.522E-04 -.199E-08 -.247E-03 ----------------------------------------------------------------------------------------------- 0.102E-09 0.184E-09 0.201E-09 -.444E-13 0.217E-13 0.654E-12 0.178E-14 -.142E-13 -.533E-14 -.211E-10 -.524E-10 -.289E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43593 -0.00000 3.86931 0.008040 0.000000 0.000250 5.55602 -0.00000 5.50744 -0.008040 -0.000000 -0.000250 2.94422 -0.00000 8.91596 -0.002567 -0.000000 0.002453 16.04773 -0.00000 0.46080 0.002567 0.000000 -0.002453 23.02464 4.94035 7.81421 0.001613 0.000065 -0.002549 15.87985 4.94035 1.35327 -0.001613 0.000065 0.002549 5.92359 3.09618 1.45791 -0.001613 -0.000065 0.002549 13.06837 3.09618 7.91885 0.001613 -0.000065 -0.002549 9.49598 -0.00000 4.68838 -0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51785 4.01827 4.74070 -0.000000 0.000000 -0.000000 14.47411 4.01827 4.63606 -0.000000 0.000000 -0.000000 19.71860 4.02066 2.15256 -0.008163 -0.005706 -0.012680 19.18589 4.02066 7.01492 0.008163 -0.005706 0.012680 9.22962 4.01587 7.11956 0.008163 0.005706 0.012680 9.76233 4.01587 2.25720 -0.008163 0.005706 -0.012680 21.34630 5.28207 4.73267 0.000369 0.007697 0.009124 17.55819 5.28207 4.43481 -0.000369 0.007697 -0.009124 7.60193 2.75446 4.53945 -0.000369 -0.007697 -0.009124 11.39003 2.75446 4.83731 0.000369 -0.007697 0.009124 17.05998 2.75551 9.27808 0.001447 -0.001883 0.010856 21.84451 2.75551 -0.11060 -0.001447 -0.001883 -0.010856 11.88825 5.28102 -0.00596 -0.001447 0.001883 -0.010856 7.10371 5.28102 9.38272 0.001447 0.001883 0.010856 3.89645 -0.00000 2.58259 0.001245 0.000000 -0.002494 15.09550 -0.00000 6.79417 -0.001245 0.000000 0.002494 2.27572 -0.00000 5.83262 0.004942 0.000000 0.000718 16.71624 -0.00000 3.54414 -0.004942 0.000000 -0.000718 23.43488 6.24639 1.02499 0.004700 -0.003057 -0.005213 15.46960 6.24639 8.14249 -0.004700 -0.003057 0.005213 5.51334 1.79014 8.24713 -0.004700 0.003057 0.005213 13.47862 1.79014 1.12963 0.004700 0.003057 -0.005213 20.45819 3.86613 8.60324 0.000497 -0.009103 -0.007840 18.44629 3.86613 0.56424 -0.000497 -0.009103 0.007840 8.49003 4.17040 0.66888 -0.000497 0.009103 0.007840 10.50193 4.17040 8.70788 0.000497 0.009103 -0.007840 20.93347 4.17372 3.84324 0.000449 -0.004287 -0.016820 17.97102 4.17372 5.32424 -0.000449 -0.004287 0.016820 8.01475 3.86281 5.42888 -0.000449 0.004287 0.016820 10.97721 3.86281 3.94788 0.000449 0.004287 -0.016820 20.76864 5.09747 6.07842 0.003746 0.002080 0.015941 18.13585 5.09747 3.08906 -0.003746 0.002080 -0.015941 8.17959 2.93906 3.19370 -0.003746 -0.002080 -0.015941 10.81237 2.93906 6.18306 0.003746 -0.002080 0.015941 20.90265 6.59691 4.14565 0.000892 -0.005025 -0.006147 18.00184 6.59691 5.02182 -0.000892 -0.005025 0.006147 8.04557 1.43963 5.12647 -0.000892 0.005025 0.006147 10.94639 1.43963 4.25029 0.000892 0.005025 -0.006147 20.40810 1.45328 8.90363 0.010661 0.004676 0.001483 18.49639 1.45328 0.26384 -0.010661 0.004676 -0.001483 8.54013 6.58325 0.36848 -0.010661 -0.004676 -0.001483 10.45183 6.58325 9.00827 0.010661 -0.004676 0.001483 21.30904 2.95844 1.26775 -0.004276 0.004858 0.009415 17.59545 2.95844 7.89973 0.004276 0.004858 -0.009415 7.63919 5.07809 8.00437 0.004276 -0.004858 -0.009415 11.35277 5.07809 1.37239 -0.004276 -0.004858 0.009415 22.83381 5.35042 4.83086 -0.002846 -0.003578 0.006345 16.07068 5.35042 4.33662 0.002846 -0.003578 -0.006345 6.11441 2.68612 4.44126 0.002846 0.003578 -0.006345 12.87754 2.68612 4.93550 -0.002846 0.003578 0.006345 3.40267 2.70234 0.11856 -0.011055 -0.000807 -0.006998 15.58928 2.70234 9.25820 0.011055 -0.000807 0.006998 25.54555 5.33419 9.15356 0.011055 0.000807 0.006998 13.35894 5.33419 0.01392 -0.011055 0.000807 -0.006998 0.71800 -0.00000 1.94714 0.000448 0.000000 0.002162 18.27395 -0.00000 7.42962 -0.000448 0.000000 -0.002162 10.02140 -0.00000 6.65227 -0.012667 0.000000 0.002704 8.97056 -0.00000 2.72449 0.012667 0.000000 -0.002704 3.66910 2.74837 6.13909 0.006667 -0.006695 0.013013 15.32286 2.74837 3.23767 -0.006667 -0.006695 -0.013013 25.27912 5.28816 3.13303 -0.006667 0.006695 -0.013013 13.62537 5.28816 6.03445 0.006667 0.006695 0.013013 20.44377 5.84735 1.50388 -0.008925 -0.005621 0.006233 18.46072 5.84735 7.66360 0.008925 -0.005621 -0.006233 8.50446 2.18918 7.76824 0.008925 0.005621 -0.006233 10.48750 2.18918 1.60852 -0.008925 0.005621 0.006233 19.86728 2.20970 6.23506 -0.000394 0.015863 0.000878 19.03721 2.20970 2.93242 0.000394 0.015863 -0.000878 9.08095 5.82683 3.03706 0.000394 -0.015863 -0.000878 9.91101 5.82683 6.33970 -0.000394 -0.015863 0.000878 3.61090 2.99823 3.20725 0.005556 -0.002220 0.007561 15.38106 2.99823 6.16951 -0.005556 -0.002220 -0.007561 25.33733 5.03830 6.06487 -0.005556 0.002220 -0.007561 13.56716 5.03830 3.10261 0.005556 0.002220 0.007561 12.30558 -0.00000 7.91261 0.022769 -0.000000 0.018518 6.68637 -0.00000 1.46415 -0.022769 0.000000 -0.018518 1.68141 -0.00000 2.14120 0.011107 0.000000 0.000425 17.31054 -0.00000 7.23555 -0.011107 -0.000000 -0.000425 0.26678 -0.00000 2.80755 -0.001212 0.000000 -0.003133 18.72518 -0.00000 6.56921 0.001212 -0.000000 0.003133 10.93936 -0.00000 7.04834 0.004657 0.000000 -0.020617 8.05260 -0.00000 2.32842 -0.004657 0.000000 0.020617 9.42862 -0.00000 7.42204 -0.003433 0.000000 0.000104 9.56333 -0.00000 1.95472 0.003433 0.000000 -0.000104 4.28954 2.45685 6.87601 -0.010621 -0.000878 -0.016835 14.70241 2.45685 2.50075 0.010621 -0.000878 0.016835 24.65868 5.57968 2.39611 0.010621 0.000878 0.016835 14.24581 5.57968 6.77137 -0.010621 0.000878 -0.016835 3.13979 1.93921 5.91653 0.000665 -0.001725 0.001254 15.85216 1.93921 3.46023 -0.000665 -0.001725 -0.001254 25.80843 6.09732 3.35559 -0.000665 0.001725 -0.001254 13.09606 6.09732 5.81189 0.000665 0.001725 0.001254 21.34117 5.81538 1.08799 0.000478 0.001940 -0.005394 17.56331 5.81538 8.07948 -0.000478 0.001940 0.005394 7.60705 2.22115 8.18412 -0.000478 -0.001940 0.005394 11.38491 2.22115 1.19263 0.000478 -0.001940 -0.005394 20.60849 6.28905 2.37274 0.004376 0.001672 -0.009540 18.29600 6.28905 6.79474 -0.004376 0.001672 0.009540 8.33973 1.74749 6.89938 -0.004376 -0.001672 0.009540 10.65223 1.74749 2.47738 0.004376 -0.001672 -0.009540 20.52994 2.18252 5.52067 -0.006984 0.003469 -0.005490 18.37454 2.18252 3.64681 0.006984 0.003469 0.005490 8.41828 5.85401 3.75145 0.006984 -0.003469 0.005490 10.57368 5.85401 5.62531 -0.006984 -0.003469 -0.005490 20.24260 1.70769 6.99638 -0.000030 0.002122 -0.011343 18.66188 1.70769 2.17110 0.000030 0.002122 0.011343 8.70562 6.32884 2.27574 0.000030 -0.002122 0.011343 10.28634 6.32884 7.10102 -0.000030 -0.002122 -0.011343 3.69606 2.01562 3.12644 0.001704 -0.002602 0.001235 15.29590 2.01562 6.25031 -0.001704 -0.002602 -0.001235 25.25216 6.02092 6.14567 -0.001704 0.002602 -0.001235 13.65233 6.02092 3.02180 0.001704 0.002602 0.001235 22.68487 3.20654 2.52113 -0.006021 0.008602 -0.005116 16.21962 3.20654 6.64635 0.006021 0.008602 0.005116 6.26335 4.83000 6.75099 0.006021 -0.008602 0.005116 12.72861 4.83000 2.62577 -0.006021 -0.008602 -0.005116 13.25249 -0.00000 7.61514 0.004719 0.000000 -0.026197 5.73947 -0.00000 1.76162 -0.004719 -0.000000 0.026197 12.28405 -0.00000 8.89308 -0.013600 0.000000 0.010293 6.70790 -0.00000 0.48368 0.013600 0.000000 -0.010293 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8558846900 eV energy without entropy= -689.8558846900 energy(sigma->0) = -689.85588469 d Force = 0.3219675E-03[ 0.223E-03, 0.421E-03] d Energy = 0.3224040E-03-0.437E-06 d Force =-0.3426931E+00[-0.343E+00,-0.342E+00] d Ewald = 0.1025251E-01-0.353E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000322 1 .order -0.000314 -0.000411 -0.000216 (g-gl).g = 0.215E-02 g.g = 0.199E-02 gl.gl = 0.353E-02 g(Force) = 0.188E-02 g(Stress)= 0.113E-03 ortho = 0.262E-04 gamma = 0.60752 trial = 0.20487 opt step = 0.43177 (harmonic = 0.43177) maximal distance =0.00316029 next E = -689.855996 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9013855E-03 (-0.1246519E-01) number of electron 559.9999999 magnetization augmentation part 35.0812518 magnetization free energy = -0.677555352342E+03 energy without entropy= -0.677555352342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2454496E-03 (-0.2814418E-03) number of electron 559.9999999 magnetization augmentation part 35.0825087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9857 0.9857 free energy = -0.677555597792E+03 energy without entropy= -0.677555597792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1709539E-04 (-0.5739810E-05) number of electron 559.9999999 magnetization augmentation part 35.0831678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5101 1.0283 1.9920 free energy = -0.677555580696E+03 energy without entropy= -0.677555580696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.4493922E-05 (-0.3883699E-05) number of electron 559.9999999 magnetization augmentation part 35.0831678 magnetization free energy = -0.677555576202E+03 energy without entropy= -0.677555576202E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5386 2 -35.5386 3 -35.1526 4 -35.1526 5 -35.0890 6 -35.0890 7 -35.0890 8 -35.0890 9 -39.1799 10 -39.2064 11 -39.0919 12 -39.0919 13 -39.0788 14 -39.0788 15 -39.0788 16 -39.0788 17 -95.1632 18 -95.1632 19 -95.1632 20 -95.1632 21 -94.8663 22 -94.8663 23 -94.8663 24 -94.8663 25 -93.8928 26 -93.8928 27 -93.3527 28 -93.3527 29 -93.2641 30 -93.2641 31 -93.2641 32 -93.2641 33 -74.4328 34 -74.4328 35 -74.4328 36 -74.4328 37 -74.6575 38 -74.6575 39 -74.6575 40 -74.6575 41 -74.6455 42 -74.6455 43 -74.6455 44 -74.6455 45 -74.8472 46 -74.8472 47 -74.8472 48 -74.8472 49 -74.5978 50 -74.5978 51 -74.5978 52 -74.5978 53 -74.5256 54 -74.5256 55 -74.5256 56 -74.5256 57 -74.7358 58 -74.7358 59 -74.7358 60 -74.7358 61 -74.1964 62 -74.1964 63 -74.1964 64 -74.1964 65 -75.2496 66 -75.2496 67 -74.9254 68 -74.9254 69 -75.1336 70 -75.1336 71 -75.1336 72 -75.1336 73 -74.8721 74 -74.8721 75 -74.8721 76 -74.8721 77 -75.3759 78 -75.3759 79 -75.3759 80 -75.3759 81 -75.1612 82 -75.1612 83 -75.1612 84 -75.1612 85 -75.1206 86 -75.1206 87 -38.7760 88 -38.7760 89 -39.1563 90 -39.1563 91 -38.0683 92 -38.0683 93 -39.0054 94 -39.0054 95 -38.2724 96 -38.2724 97 -38.2724 98 -38.2724 99 -38.5951 100 -38.5951 101 -38.5951 102 -38.5951 103 -38.2534 104 -38.2534 105 -38.2534 106 -38.2534 107 -38.5161 108 -38.5161 109 -38.5161 110 -38.5161 111 -39.1248 112 -39.1248 113 -39.1248 114 -39.1248 115 -38.8368 116 -38.8369 117 -38.8368 118 -38.8369 119 -38.6429 120 -38.6429 121 -38.6429 122 -38.6429 123 -38.5117 124 -38.5116 125 -38.5117 126 -38.5116 127 -38.6192 128 -38.6192 129 -38.7933 130 -38.7933 E-fermi : -0.2867 XC(G=0): -8.5160 alpha+bet : -7.6881 Fermi energy: -0.2867407131 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2546 2.00000 2 -28.2546 2.00000 3 -27.8869 2.00000 4 -27.8868 2.00000 5 -27.8175 2.00000 6 -27.8175 2.00000 7 -27.8116 2.00000 8 -27.8115 2.00000 9 -23.5862 2.00000 10 -23.5776 2.00000 11 -23.5199 2.00000 12 -23.5171 2.00000 13 -23.2661 2.00000 14 -23.2606 2.00000 15 -23.2067 2.00000 16 -23.2024 2.00000 17 -20.1353 2.00000 18 -20.1093 2.00000 19 -20.0762 2.00000 20 -20.0509 2.00000 21 -19.9714 2.00000 22 -19.9519 2.00000 23 -19.9277 2.00000 24 -19.9235 2.00000 25 -19.8904 2.00000 26 -19.8700 2.00000 27 -19.8322 2.00000 28 -19.8303 2.00000 29 -19.7393 2.00000 30 -19.7357 2.00000 31 -19.7123 2.00000 32 -19.6995 2.00000 33 -19.6970 2.00000 34 -19.6853 2.00000 35 -19.6738 2.00000 36 -19.6588 2.00000 37 -19.4453 2.00000 38 -19.4168 2.00000 39 -19.4014 2.00000 40 -19.3959 2.00000 41 -19.3479 2.00000 42 -19.3458 2.00000 43 -19.3237 2.00000 44 -19.3201 2.00000 45 -19.3025 2.00000 46 -19.2996 2.00000 47 -19.2565 2.00000 48 -19.2464 2.00000 49 -19.2226 2.00000 50 -19.1840 2.00000 51 -19.1111 2.00000 52 -19.0915 2.00000 53 -19.0866 2.00000 54 -19.0743 2.00000 55 -19.0303 2.00000 56 -19.0279 2.00000 57 -19.0278 2.00000 58 -19.0113 2.00000 59 -18.9762 2.00000 60 -18.9549 2.00000 61 -18.9193 2.00000 62 -18.8944 2.00000 63 -13.5419 2.00000 64 -13.5406 2.00000 65 -13.0113 2.00000 66 -13.0064 2.00000 67 -12.9332 2.00000 68 -12.9311 2.00000 69 -12.8765 2.00000 70 -12.8737 2.00000 71 -11.7551 2.00000 72 -11.7538 2.00000 73 -11.7537 2.00000 74 -11.7533 2.00000 75 -11.7290 2.00000 76 -11.7288 2.00000 77 -11.4233 2.00000 78 -11.4169 2.00000 79 -11.4004 2.00000 80 -11.3952 2.00000 81 -11.3882 2.00000 82 -11.3878 2.00000 83 -11.3794 2.00000 84 -11.3747 2.00000 85 -11.3566 2.00000 86 -11.3560 2.00000 87 -11.3307 2.00000 88 -11.3263 2.00000 89 -11.3043 2.00000 90 -11.3015 2.00000 91 -11.3014 2.00000 92 -11.2988 2.00000 93 -11.2902 2.00000 94 -11.2874 2.00000 95 -9.6250 2.00000 96 -9.4563 2.00000 97 -9.4163 2.00000 98 -9.2526 2.00000 99 -9.2502 2.00000 100 -9.0174 2.00000 101 -9.0080 2.00000 102 -8.8593 2.00000 103 -8.1809 2.00000 104 -8.0500 2.00000 105 -7.9710 2.00000 106 -7.8979 2.00000 107 -7.8935 2.00000 108 -7.8666 2.00000 109 -7.8145 2.00000 110 -7.7878 2.00000 111 -7.7835 2.00000 112 -7.6916 2.00000 113 -7.6770 2.00000 114 -7.6480 2.00000 115 -7.6310 2.00000 116 -7.6211 2.00000 117 -7.5639 2.00000 118 -7.5374 2.00000 119 -7.4928 2.00000 120 -7.4862 2.00000 121 -7.4261 2.00000 122 -7.3445 2.00000 123 -7.3419 2.00000 124 -7.2375 2.00000 125 -7.1530 2.00000 126 -7.1530 2.00000 127 -7.1220 2.00000 128 -7.0379 2.00000 129 -6.9434 2.00000 130 -6.8980 2.00000 131 -6.8087 2.00000 132 -6.8033 2.00000 133 -6.7685 2.00000 134 -6.7451 2.00000 135 -6.6987 2.00000 136 -6.6666 2.00000 137 -6.5472 2.00000 138 -6.5393 2.00000 139 -6.5392 2.00000 140 -6.4183 2.00000 141 -6.3964 2.00000 142 -6.3888 2.00000 143 -6.2703 2.00000 144 -6.2630 2.00000 145 -6.1039 2.00000 146 -6.0999 2.00000 147 -5.9150 2.00000 148 -5.8752 2.00000 149 -5.5360 2.00000 150 -5.5004 2.00000 151 -5.3656 2.00000 152 -5.3471 2.00000 153 -5.1358 2.00000 154 -5.0725 2.00000 155 -5.0678 2.00000 156 -5.0183 2.00000 157 -5.0066 2.00000 158 -4.8498 2.00000 159 -4.7544 2.00000 160 -4.7380 2.00000 161 -4.7358 2.00000 162 -4.6324 2.00000 163 -4.6138 2.00000 164 -4.5779 2.00000 165 -4.5108 2.00000 166 -4.4846 2.00000 167 -4.3279 2.00000 168 -4.3123 2.00000 169 -3.9814 2.00000 170 -3.8872 2.00000 171 -3.8542 2.00000 172 -3.8242 2.00000 173 -3.7856 2.00000 174 -3.7607 2.00000 175 -3.6842 2.00000 176 -3.6575 2.00000 177 -3.6355 2.00000 178 -3.6019 2.00000 179 -3.5674 2.00000 180 -3.5171 2.00000 181 -3.4262 2.00000 182 -3.4105 2.00000 183 -3.4064 2.00000 184 -3.4025 2.00000 185 -3.3666 2.00000 186 -3.3452 2.00000 187 -3.3254 2.00000 188 -3.2915 2.00000 189 -3.2829 2.00000 190 -3.2593 2.00000 191 -3.2080 2.00000 192 -3.1595 2.00000 193 -3.1423 2.00000 194 -3.1223 2.00000 195 -3.0802 2.00000 196 -3.0100 2.00000 197 -2.9920 2.00000 198 -2.9899 2.00000 199 -2.9648 2.00000 200 -2.9138 2.00000 201 -2.8963 2.00000 202 -2.8306 2.00000 203 -2.7616 2.00000 204 -2.7576 2.00000 205 -2.7455 2.00000 206 -2.7088 2.00000 207 -2.6953 2.00000 208 -2.6836 2.00000 209 -2.5650 2.00000 210 -2.5491 2.00000 211 -2.4669 2.00000 212 -2.4403 2.00000 213 -2.4298 2.00000 214 -2.4235 2.00000 215 -2.3736 2.00000 216 -2.3571 2.00000 217 -2.3494 2.00000 218 -2.2845 2.00000 219 -2.2676 2.00000 220 -2.1966 2.00000 221 -2.1191 2.00000 222 -2.1026 2.00000 223 -2.0995 2.00000 224 -1.9714 2.00000 225 -1.9696 2.00000 226 -1.9547 2.00000 227 -1.9332 2.00000 228 -1.9265 2.00000 229 -1.7172 2.00000 230 -1.7114 2.00000 231 -1.7097 2.00000 232 -1.6871 2.00000 233 -1.6545 2.00000 234 -1.6501 2.00000 235 -1.6022 2.00000 236 -1.5611 2.00000 237 -1.4602 2.00000 238 -1.4586 2.00000 239 -1.4563 2.00000 240 -1.3848 2.00000 241 -1.3514 2.00000 242 -1.3425 2.00000 243 -1.3341 2.00000 244 -1.3307 2.00000 245 -1.2947 2.00000 246 -1.2520 2.00000 247 -1.2505 2.00000 248 -1.2299 2.00000 249 -1.2247 2.00000 250 -1.2048 2.00000 251 -1.1660 2.00000 252 -1.1372 2.00000 253 -1.1228 2.00000 254 -1.1079 2.00000 255 -1.0998 2.00000 256 -1.0888 2.00000 257 -1.0710 2.00000 258 -1.0607 2.00000 259 -1.0369 2.00000 260 -1.0333 2.00000 261 -1.0150 2.00000 262 -1.0122 2.00000 263 -1.0120 2.00000 264 -1.0031 2.00000 265 -0.9931 2.00000 266 -0.9779 2.00000 267 -0.9304 2.00000 268 -0.9211 2.00000 269 -0.8974 2.00000 270 -0.8735 2.00000 271 -0.8349 2.00000 272 -0.8343 2.00000 273 -0.8287 2.00000 274 -0.8013 2.00000 275 -0.7254 2.00000 276 -0.7202 2.00000 277 -0.7197 2.00000 278 -0.7160 2.00000 279 -0.5263 2.00000 280 -0.5152 2.00000 281 4.4165 0.00000 282 5.5489 0.00000 283 5.7253 0.00000 284 6.0312 0.00000 285 6.1461 0.00000 286 6.3134 0.00000 287 6.3760 0.00000 288 6.4427 0.00000 289 6.5864 0.00000 290 6.6722 0.00000 291 6.7956 0.00000 292 6.8784 0.00000 293 6.9480 0.00000 294 6.9673 0.00000 295 7.1099 0.00000 296 7.1414 0.00000 297 7.1603 0.00000 298 7.2102 0.00000 299 7.3743 0.00000 300 7.4310 0.00000 301 7.4465 0.00000 302 7.4531 0.00000 303 7.5367 0.00000 304 7.5373 0.00000 305 7.5551 0.00000 306 7.5910 0.00000 307 7.5938 0.00000 308 7.6854 0.00000 309 7.7298 0.00000 310 7.7471 0.00000 311 7.7904 0.00000 312 7.7910 0.00000 313 7.8045 0.00000 314 7.8969 0.00000 315 7.8997 0.00000 316 7.9003 0.00000 317 7.9565 0.00000 318 7.9615 0.00000 319 7.9927 0.00000 320 8.0242 0.00000 321 8.0382 0.00000 322 8.0813 0.00000 323 8.1102 0.00000 324 8.1806 0.00000 325 8.2200 0.00000 326 8.2237 0.00000 327 8.2303 0.00000 328 8.2485 0.00000 329 8.3286 0.00000 330 8.3628 0.00000 331 8.4097 0.00000 332 8.4527 0.00000 333 8.4580 0.00000 334 8.4728 0.00000 335 8.4913 0.00000 336 8.5432 0.00000 337 8.5584 0.00000 338 8.5713 0.00000 339 8.6669 0.00000 340 8.6915 0.00000 341 8.6941 0.00000 342 8.7242 0.00000 343 8.7330 0.00000 344 8.7551 0.00000 345 8.7858 0.00000 346 8.8180 0.00000 347 8.8567 0.00000 348 8.8974 0.00000 349 8.9136 0.00000 350 8.9978 0.00000 351 8.9984 0.00000 352 9.0078 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2546 2.00000 2 -28.2546 2.00000 3 -27.8868 2.00000 4 -27.8868 2.00000 5 -27.8175 2.00000 6 -27.8175 2.00000 7 -27.8116 2.00000 8 -27.8116 2.00000 9 -23.5855 2.00000 10 -23.5783 2.00000 11 -23.5207 2.00000 12 -23.5163 2.00000 13 -23.2665 2.00000 14 -23.2602 2.00000 15 -23.2063 2.00000 16 -23.2028 2.00000 17 -20.1352 2.00000 18 -20.1089 2.00000 19 -20.0765 2.00000 20 -20.0518 2.00000 21 -19.9700 2.00000 22 -19.9509 2.00000 23 -19.9269 2.00000 24 -19.9254 2.00000 25 -19.8909 2.00000 26 -19.8700 2.00000 27 -19.8320 2.00000 28 -19.8312 2.00000 29 -19.7377 2.00000 30 -19.7371 2.00000 31 -19.7156 2.00000 32 -19.6999 2.00000 33 -19.6926 2.00000 34 -19.6826 2.00000 35 -19.6780 2.00000 36 -19.6580 2.00000 37 -19.4434 2.00000 38 -19.4170 2.00000 39 -19.4031 2.00000 40 -19.3967 2.00000 41 -19.3518 2.00000 42 -19.3424 2.00000 43 -19.3226 2.00000 44 -19.3213 2.00000 45 -19.3025 2.00000 46 -19.2973 2.00000 47 -19.2631 2.00000 48 -19.2426 2.00000 49 -19.2161 2.00000 50 -19.1889 2.00000 51 -19.1103 2.00000 52 -19.0916 2.00000 53 -19.0865 2.00000 54 -19.0750 2.00000 55 -19.0301 2.00000 56 -19.0283 2.00000 57 -19.0280 2.00000 58 -19.0106 2.00000 59 -18.9762 2.00000 60 -18.9548 2.00000 61 -18.9193 2.00000 62 -18.8946 2.00000 63 -13.5412 2.00000 64 -13.5412 2.00000 65 -13.0091 2.00000 66 -13.0086 2.00000 67 -12.9324 2.00000 68 -12.9321 2.00000 69 -12.8751 2.00000 70 -12.8747 2.00000 71 -11.7546 2.00000 72 -11.7543 2.00000 73 -11.7537 2.00000 74 -11.7535 2.00000 75 -11.7289 2.00000 76 -11.7288 2.00000 77 -11.4209 2.00000 78 -11.4207 2.00000 79 -11.3983 2.00000 80 -11.3981 2.00000 81 -11.3855 2.00000 82 -11.3850 2.00000 83 -11.3797 2.00000 84 -11.3789 2.00000 85 -11.3559 2.00000 86 -11.3559 2.00000 87 -11.3284 2.00000 88 -11.3283 2.00000 89 -11.3030 2.00000 90 -11.3026 2.00000 91 -11.3008 2.00000 92 -11.3005 2.00000 93 -11.2886 2.00000 94 -11.2886 2.00000 95 -9.6144 2.00000 96 -9.4830 2.00000 97 -9.4031 2.00000 98 -9.2837 2.00000 99 -9.1929 2.00000 100 -9.0666 2.00000 101 -8.9798 2.00000 102 -8.8633 2.00000 103 -8.1721 2.00000 104 -8.0518 2.00000 105 -8.0017 2.00000 106 -7.8934 2.00000 107 -7.8774 2.00000 108 -7.8632 2.00000 109 -7.8084 2.00000 110 -7.8068 2.00000 111 -7.7410 2.00000 112 -7.7391 2.00000 113 -7.6564 2.00000 114 -7.6478 2.00000 115 -7.6138 2.00000 116 -7.6054 2.00000 117 -7.5673 2.00000 118 -7.5641 2.00000 119 -7.4901 2.00000 120 -7.4812 2.00000 121 -7.4163 2.00000 122 -7.3586 2.00000 123 -7.3087 2.00000 124 -7.2509 2.00000 125 -7.1702 2.00000 126 -7.1480 2.00000 127 -7.1262 2.00000 128 -7.1192 2.00000 129 -6.8902 2.00000 130 -6.8710 2.00000 131 -6.8308 2.00000 132 -6.8030 2.00000 133 -6.7618 2.00000 134 -6.7120 2.00000 135 -6.6987 2.00000 136 -6.6639 2.00000 137 -6.5893 2.00000 138 -6.5458 2.00000 139 -6.5237 2.00000 140 -6.4148 2.00000 141 -6.4041 2.00000 142 -6.3867 2.00000 143 -6.2666 2.00000 144 -6.2645 2.00000 145 -6.1104 2.00000 146 -6.0915 2.00000 147 -5.9073 2.00000 148 -5.8834 2.00000 149 -5.5249 2.00000 150 -5.5079 2.00000 151 -5.3853 2.00000 152 -5.3437 2.00000 153 -5.1108 2.00000 154 -5.0971 2.00000 155 -5.0660 2.00000 156 -5.0164 2.00000 157 -4.9399 2.00000 158 -4.9069 2.00000 159 -4.7594 2.00000 160 -4.7528 2.00000 161 -4.6726 2.00000 162 -4.6512 2.00000 163 -4.6081 2.00000 164 -4.5913 2.00000 165 -4.5114 2.00000 166 -4.5020 2.00000 167 -4.3354 2.00000 168 -4.3087 2.00000 169 -3.9915 2.00000 170 -3.9002 2.00000 171 -3.8348 2.00000 172 -3.8207 2.00000 173 -3.7815 2.00000 174 -3.7577 2.00000 175 -3.6995 2.00000 176 -3.6915 2.00000 177 -3.6024 2.00000 178 -3.5984 2.00000 179 -3.5731 2.00000 180 -3.5370 2.00000 181 -3.4178 2.00000 182 -3.4167 2.00000 183 -3.3941 2.00000 184 -3.3874 2.00000 185 -3.3474 2.00000 186 -3.3446 2.00000 187 -3.3240 2.00000 188 -3.3157 2.00000 189 -3.2750 2.00000 190 -3.2572 2.00000 191 -3.2164 2.00000 192 -3.1439 2.00000 193 -3.1348 2.00000 194 -3.1105 2.00000 195 -3.0817 2.00000 196 -3.0419 2.00000 197 -3.0393 2.00000 198 -2.9870 2.00000 199 -2.9455 2.00000 200 -2.8895 2.00000 201 -2.8658 2.00000 202 -2.8536 2.00000 203 -2.7516 2.00000 204 -2.7516 2.00000 205 -2.7289 2.00000 206 -2.7136 2.00000 207 -2.7041 2.00000 208 -2.6882 2.00000 209 -2.5744 2.00000 210 -2.5421 2.00000 211 -2.4571 2.00000 212 -2.4545 2.00000 213 -2.4087 2.00000 214 -2.4079 2.00000 215 -2.3684 2.00000 216 -2.3641 2.00000 217 -2.3604 2.00000 218 -2.3208 2.00000 219 -2.2742 2.00000 220 -2.1757 2.00000 221 -2.1188 2.00000 222 -2.1068 2.00000 223 -2.0896 2.00000 224 -1.9796 2.00000 225 -1.9746 2.00000 226 -1.9460 2.00000 227 -1.9457 2.00000 228 -1.9288 2.00000 229 -1.7119 2.00000 230 -1.7095 2.00000 231 -1.6978 2.00000 232 -1.6787 2.00000 233 -1.6715 2.00000 234 -1.6298 2.00000 235 -1.5849 2.00000 236 -1.5821 2.00000 237 -1.4762 2.00000 238 -1.4760 2.00000 239 -1.4383 2.00000 240 -1.3739 2.00000 241 -1.3736 2.00000 242 -1.3478 2.00000 243 -1.3197 2.00000 244 -1.3166 2.00000 245 -1.2892 2.00000 246 -1.2652 2.00000 247 -1.2550 2.00000 248 -1.2434 2.00000 249 -1.2193 2.00000 250 -1.1883 2.00000 251 -1.1758 2.00000 252 -1.1373 2.00000 253 -1.1313 2.00000 254 -1.1305 2.00000 255 -1.1003 2.00000 256 -1.0910 2.00000 257 -1.0852 2.00000 258 -1.0437 2.00000 259 -1.0377 2.00000 260 -1.0250 2.00000 261 -1.0163 2.00000 262 -1.0032 2.00000 263 -0.9959 2.00000 264 -0.9916 2.00000 265 -0.9693 2.00000 266 -0.9569 2.00000 267 -0.9455 2.00000 268 -0.9277 2.00000 269 -0.9117 2.00000 270 -0.8847 2.00000 271 -0.8652 2.00000 272 -0.8332 2.00000 273 -0.8314 2.00000 274 -0.7974 2.00000 275 -0.7402 2.00000 276 -0.7317 2.00000 277 -0.7201 2.00000 278 -0.6671 2.00000 279 -0.5354 2.00000 280 -0.5236 2.00000 281 4.7623 0.00000 282 4.9304 0.00000 283 5.8420 0.00000 284 5.9102 0.00000 285 6.1771 0.00000 286 6.3609 0.00000 287 6.3906 0.00000 288 6.5071 0.00000 289 6.6429 0.00000 290 6.7656 0.00000 291 6.8713 0.00000 292 6.9704 0.00000 293 7.0116 0.00000 294 7.0379 0.00000 295 7.0571 0.00000 296 7.1834 0.00000 297 7.1892 0.00000 298 7.2946 0.00000 299 7.3061 0.00000 300 7.3243 0.00000 301 7.3919 0.00000 302 7.4008 0.00000 303 7.5000 0.00000 304 7.5575 0.00000 305 7.5738 0.00000 306 7.6015 0.00000 307 7.6491 0.00000 308 7.6565 0.00000 309 7.6734 0.00000 310 7.7283 0.00000 311 7.7524 0.00000 312 7.7730 0.00000 313 7.7949 0.00000 314 7.8161 0.00000 315 7.8458 0.00000 316 7.8967 0.00000 317 7.9201 0.00000 318 7.9661 0.00000 319 8.0018 0.00000 320 8.0265 0.00000 321 8.0535 0.00000 322 8.0999 0.00000 323 8.1110 0.00000 324 8.1619 0.00000 325 8.2291 0.00000 326 8.2316 0.00000 327 8.2487 0.00000 328 8.2688 0.00000 329 8.3252 0.00000 330 8.3330 0.00000 331 8.3505 0.00000 332 8.4018 0.00000 333 8.4377 0.00000 334 8.4822 0.00000 335 8.5164 0.00000 336 8.5676 0.00000 337 8.5696 0.00000 338 8.6081 0.00000 339 8.6356 0.00000 340 8.6997 0.00000 341 8.7159 0.00000 342 8.7159 0.00000 343 8.7291 0.00000 344 8.7666 0.00000 345 8.7808 0.00000 346 8.8162 0.00000 347 8.8897 0.00000 348 8.9178 0.00000 349 8.9257 0.00000 350 8.9575 0.00000 351 8.9828 0.00000 352 9.0222 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2546 2.00000 2 -28.2546 2.00000 3 -27.8869 2.00000 4 -27.8868 2.00000 5 -27.8175 2.00000 6 -27.8175 2.00000 7 -27.8116 2.00000 8 -27.8115 2.00000 9 -23.5847 2.00000 10 -23.5790 2.00000 11 -23.5214 2.00000 12 -23.5155 2.00000 13 -23.2669 2.00000 14 -23.2597 2.00000 15 -23.2059 2.00000 16 -23.2032 2.00000 17 -20.1355 2.00000 18 -20.1090 2.00000 19 -20.0760 2.00000 20 -20.0512 2.00000 21 -19.9687 2.00000 22 -19.9516 2.00000 23 -19.9275 2.00000 24 -19.9258 2.00000 25 -19.8915 2.00000 26 -19.8693 2.00000 27 -19.8340 2.00000 28 -19.8299 2.00000 29 -19.7385 2.00000 30 -19.7357 2.00000 31 -19.7179 2.00000 32 -19.6994 2.00000 33 -19.6864 2.00000 34 -19.6850 2.00000 35 -19.6810 2.00000 36 -19.6569 2.00000 37 -19.4414 2.00000 38 -19.4171 2.00000 39 -19.4047 2.00000 40 -19.3972 2.00000 41 -19.3560 2.00000 42 -19.3394 2.00000 43 -19.3238 2.00000 44 -19.3190 2.00000 45 -19.3028 2.00000 46 -19.2958 2.00000 47 -19.2693 2.00000 48 -19.2357 2.00000 49 -19.2120 2.00000 50 -19.1945 2.00000 51 -19.1110 2.00000 52 -19.0913 2.00000 53 -19.0865 2.00000 54 -19.0749 2.00000 55 -19.0299 2.00000 56 -19.0290 2.00000 57 -19.0281 2.00000 58 -19.0098 2.00000 59 -18.9763 2.00000 60 -18.9546 2.00000 61 -18.9194 2.00000 62 -18.8948 2.00000 63 -13.5418 2.00000 64 -13.5406 2.00000 65 -13.0110 2.00000 66 -13.0068 2.00000 67 -12.9328 2.00000 68 -12.9314 2.00000 69 -12.8767 2.00000 70 -12.8732 2.00000 71 -11.7545 2.00000 72 -11.7543 2.00000 73 -11.7540 2.00000 74 -11.7535 2.00000 75 -11.7290 2.00000 76 -11.7287 2.00000 77 -11.4230 2.00000 78 -11.4172 2.00000 79 -11.4007 2.00000 80 -11.3948 2.00000 81 -11.3884 2.00000 82 -11.3876 2.00000 83 -11.3790 2.00000 84 -11.3757 2.00000 85 -11.3567 2.00000 86 -11.3563 2.00000 87 -11.3309 2.00000 88 -11.3261 2.00000 89 -11.3047 2.00000 90 -11.3022 2.00000 91 -11.3008 2.00000 92 -11.2984 2.00000 93 -11.2902 2.00000 94 -11.2874 2.00000 95 -9.6241 2.00000 96 -9.4515 2.00000 97 -9.4088 2.00000 98 -9.2658 2.00000 99 -9.2261 2.00000 100 -9.0512 2.00000 101 -9.0387 2.00000 102 -8.8152 2.00000 103 -8.1737 2.00000 104 -8.0574 2.00000 105 -7.9857 2.00000 106 -7.9127 2.00000 107 -7.8875 2.00000 108 -7.8617 2.00000 109 -7.8116 2.00000 110 -7.8014 2.00000 111 -7.7810 2.00000 112 -7.6589 2.00000 113 -7.6572 2.00000 114 -7.6554 2.00000 115 -7.6248 2.00000 116 -7.6174 2.00000 117 -7.5550 2.00000 118 -7.5500 2.00000 119 -7.4967 2.00000 120 -7.4644 2.00000 121 -7.4127 2.00000 122 -7.3849 2.00000 123 -7.3522 2.00000 124 -7.2556 2.00000 125 -7.1442 2.00000 126 -7.1413 2.00000 127 -7.1276 2.00000 128 -7.0573 2.00000 129 -6.9815 2.00000 130 -6.9059 2.00000 131 -6.7742 2.00000 132 -6.7717 2.00000 133 -6.7700 2.00000 134 -6.7143 2.00000 135 -6.6838 2.00000 136 -6.6764 2.00000 137 -6.5974 2.00000 138 -6.5501 2.00000 139 -6.5306 2.00000 140 -6.4084 2.00000 141 -6.4046 2.00000 142 -6.3798 2.00000 143 -6.2746 2.00000 144 -6.2592 2.00000 145 -6.1196 2.00000 146 -6.0804 2.00000 147 -5.8996 2.00000 148 -5.8917 2.00000 149 -5.5576 2.00000 150 -5.4566 2.00000 151 -5.4062 2.00000 152 -5.3406 2.00000 153 -5.1334 2.00000 154 -5.0979 2.00000 155 -5.0302 2.00000 156 -5.0204 2.00000 157 -4.9657 2.00000 158 -4.8595 2.00000 159 -4.8013 2.00000 160 -4.7451 2.00000 161 -4.6751 2.00000 162 -4.6461 2.00000 163 -4.6333 2.00000 164 -4.5498 2.00000 165 -4.5227 2.00000 166 -4.5094 2.00000 167 -4.3395 2.00000 168 -4.3064 2.00000 169 -4.0067 2.00000 170 -3.8801 2.00000 171 -3.8548 2.00000 172 -3.8162 2.00000 173 -3.7800 2.00000 174 -3.7743 2.00000 175 -3.6839 2.00000 176 -3.6551 2.00000 177 -3.6323 2.00000 178 -3.5880 2.00000 179 -3.5581 2.00000 180 -3.5538 2.00000 181 -3.4479 2.00000 182 -3.4191 2.00000 183 -3.3942 2.00000 184 -3.3852 2.00000 185 -3.3552 2.00000 186 -3.3325 2.00000 187 -3.3216 2.00000 188 -3.3066 2.00000 189 -3.2665 2.00000 190 -3.2503 2.00000 191 -3.2179 2.00000 192 -3.1749 2.00000 193 -3.1467 2.00000 194 -3.0964 2.00000 195 -3.0725 2.00000 196 -3.0340 2.00000 197 -3.0133 2.00000 198 -2.9678 2.00000 199 -2.9630 2.00000 200 -2.8836 2.00000 201 -2.8792 2.00000 202 -2.8254 2.00000 203 -2.7626 2.00000 204 -2.7525 2.00000 205 -2.7500 2.00000 206 -2.7139 2.00000 207 -2.7042 2.00000 208 -2.6743 2.00000 209 -2.5866 2.00000 210 -2.5357 2.00000 211 -2.4816 2.00000 212 -2.4467 2.00000 213 -2.4001 2.00000 214 -2.3956 2.00000 215 -2.3777 2.00000 216 -2.3715 2.00000 217 -2.3625 2.00000 218 -2.2698 2.00000 219 -2.2607 2.00000 220 -2.2120 2.00000 221 -2.1169 2.00000 222 -2.1029 2.00000 223 -2.0949 2.00000 224 -1.9859 2.00000 225 -1.9826 2.00000 226 -1.9688 2.00000 227 -1.9366 2.00000 228 -1.9253 2.00000 229 -1.7093 2.00000 230 -1.7034 2.00000 231 -1.7021 2.00000 232 -1.6806 2.00000 233 -1.6733 2.00000 234 -1.6288 2.00000 235 -1.5807 2.00000 236 -1.5785 2.00000 237 -1.4715 2.00000 238 -1.4696 2.00000 239 -1.4535 2.00000 240 -1.4005 2.00000 241 -1.3779 2.00000 242 -1.3319 2.00000 243 -1.3254 2.00000 244 -1.3250 2.00000 245 -1.2930 2.00000 246 -1.2761 2.00000 247 -1.2336 2.00000 248 -1.2252 2.00000 249 -1.2222 2.00000 250 -1.1892 2.00000 251 -1.1687 2.00000 252 -1.1480 2.00000 253 -1.1434 2.00000 254 -1.1162 2.00000 255 -1.0967 2.00000 256 -1.0707 2.00000 257 -1.0704 2.00000 258 -1.0648 2.00000 259 -1.0405 2.00000 260 -1.0404 2.00000 261 -1.0334 2.00000 262 -1.0222 2.00000 263 -0.9798 2.00000 264 -0.9758 2.00000 265 -0.9742 2.00000 266 -0.9506 2.00000 267 -0.9502 2.00000 268 -0.9098 2.00000 269 -0.8959 2.00000 270 -0.8835 2.00000 271 -0.8742 2.00000 272 -0.8515 2.00000 273 -0.8315 2.00000 274 -0.7982 2.00000 275 -0.7399 2.00000 276 -0.7338 2.00000 277 -0.7186 2.00000 278 -0.6766 2.00000 279 -0.5325 2.00000 280 -0.5157 2.00000 281 4.9493 0.00000 282 5.1229 0.00000 283 5.2079 0.00000 284 5.7212 0.00000 285 6.3002 0.00000 286 6.3787 0.00000 287 6.5942 0.00000 288 6.6621 0.00000 289 6.7329 0.00000 290 6.8487 0.00000 291 6.8599 0.00000 292 6.8820 0.00000 293 7.0063 0.00000 294 7.1123 0.00000 295 7.1313 0.00000 296 7.1378 0.00000 297 7.1700 0.00000 298 7.2487 0.00000 299 7.2590 0.00000 300 7.3081 0.00000 301 7.3617 0.00000 302 7.4949 0.00000 303 7.5228 0.00000 304 7.5386 0.00000 305 7.5994 0.00000 306 7.6162 0.00000 307 7.6386 0.00000 308 7.6736 0.00000 309 7.6871 0.00000 310 7.6917 0.00000 311 7.7681 0.00000 312 7.7785 0.00000 313 7.7785 0.00000 314 7.8236 0.00000 315 7.8334 0.00000 316 7.8724 0.00000 317 7.9151 0.00000 318 7.9156 0.00000 319 7.9182 0.00000 320 8.0231 0.00000 321 8.0260 0.00000 322 8.0506 0.00000 323 8.1657 0.00000 324 8.2049 0.00000 325 8.2132 0.00000 326 8.2229 0.00000 327 8.2479 0.00000 328 8.2571 0.00000 329 8.3601 0.00000 330 8.3784 0.00000 331 8.4011 0.00000 332 8.4524 0.00000 333 8.4757 0.00000 334 8.5001 0.00000 335 8.5085 0.00000 336 8.5093 0.00000 337 8.5567 0.00000 338 8.5570 0.00000 339 8.6110 0.00000 340 8.6234 0.00000 341 8.6661 0.00000 342 8.6682 0.00000 343 8.7045 0.00000 344 8.8002 0.00000 345 8.8044 0.00000 346 8.8110 0.00000 347 8.8230 0.00000 348 8.8398 0.00000 349 8.8775 0.00000 350 8.9625 0.00000 351 8.9786 0.00000 352 8.9880 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2546 2.00000 2 -28.2546 2.00000 3 -27.8869 2.00000 4 -27.8868 2.00000 5 -27.8175 2.00000 6 -27.8175 2.00000 7 -27.8116 2.00000 8 -27.8115 2.00000 9 -23.5860 2.00000 10 -23.5773 2.00000 11 -23.5198 2.00000 12 -23.5170 2.00000 13 -23.2664 2.00000 14 -23.2609 2.00000 15 -23.2069 2.00000 16 -23.2025 2.00000 17 -20.1403 2.00000 18 -20.1058 2.00000 19 -20.0888 2.00000 20 -20.0385 2.00000 21 -19.9680 2.00000 22 -19.9563 2.00000 23 -19.9241 2.00000 24 -19.9222 2.00000 25 -19.8836 2.00000 26 -19.8765 2.00000 27 -19.8322 2.00000 28 -19.8288 2.00000 29 -19.7387 2.00000 30 -19.7355 2.00000 31 -19.7175 2.00000 32 -19.7042 2.00000 33 -19.6978 2.00000 34 -19.6851 2.00000 35 -19.6790 2.00000 36 -19.6471 2.00000 37 -19.4397 2.00000 38 -19.4189 2.00000 39 -19.4005 2.00000 40 -19.3956 2.00000 41 -19.3483 2.00000 42 -19.3460 2.00000 43 -19.3239 2.00000 44 -19.3209 2.00000 45 -19.3014 2.00000 46 -19.2940 2.00000 47 -19.2572 2.00000 48 -19.2440 2.00000 49 -19.2258 2.00000 50 -19.1870 2.00000 51 -19.1098 2.00000 52 -19.0940 2.00000 53 -19.0881 2.00000 54 -19.0750 2.00000 55 -19.0314 2.00000 56 -19.0309 2.00000 57 -19.0280 2.00000 58 -19.0111 2.00000 59 -18.9756 2.00000 60 -18.9544 2.00000 61 -18.9194 2.00000 62 -18.8946 2.00000 63 -13.5439 2.00000 64 -13.5434 2.00000 65 -13.0129 2.00000 66 -13.0081 2.00000 67 -12.9253 2.00000 68 -12.9245 2.00000 69 -12.8769 2.00000 70 -12.8726 2.00000 71 -11.7552 2.00000 72 -11.7548 2.00000 73 -11.7542 2.00000 74 -11.7536 2.00000 75 -11.7311 2.00000 76 -11.7305 2.00000 77 -11.4237 2.00000 78 -11.4175 2.00000 79 -11.4007 2.00000 80 -11.3957 2.00000 81 -11.3882 2.00000 82 -11.3881 2.00000 83 -11.3800 2.00000 84 -11.3754 2.00000 85 -11.3565 2.00000 86 -11.3560 2.00000 87 -11.3310 2.00000 88 -11.3263 2.00000 89 -11.3035 2.00000 90 -11.3025 2.00000 91 -11.3015 2.00000 92 -11.2990 2.00000 93 -11.2905 2.00000 94 -11.2874 2.00000 95 -9.5848 2.00000 96 -9.4003 2.00000 97 -9.3744 2.00000 98 -9.2840 2.00000 99 -9.2061 2.00000 100 -9.0865 2.00000 101 -9.0700 2.00000 102 -8.9127 2.00000 103 -8.1343 2.00000 104 -8.1132 2.00000 105 -8.0394 2.00000 106 -7.8960 2.00000 107 -7.8844 2.00000 108 -7.8674 2.00000 109 -7.8154 2.00000 110 -7.7838 2.00000 111 -7.7672 2.00000 112 -7.6965 2.00000 113 -7.6840 2.00000 114 -7.6487 2.00000 115 -7.6205 2.00000 116 -7.5874 2.00000 117 -7.5825 2.00000 118 -7.5312 2.00000 119 -7.4779 2.00000 120 -7.4734 2.00000 121 -7.4480 2.00000 122 -7.3422 2.00000 123 -7.3273 2.00000 124 -7.2467 2.00000 125 -7.2238 2.00000 126 -7.1358 2.00000 127 -7.0534 2.00000 128 -7.0337 2.00000 129 -6.8953 2.00000 130 -6.8906 2.00000 131 -6.8325 2.00000 132 -6.8039 2.00000 133 -6.7350 2.00000 134 -6.7273 2.00000 135 -6.7036 2.00000 136 -6.6688 2.00000 137 -6.5614 2.00000 138 -6.5185 2.00000 139 -6.4846 2.00000 140 -6.4560 2.00000 141 -6.4401 2.00000 142 -6.3285 2.00000 143 -6.3211 2.00000 144 -6.2975 2.00000 145 -6.1060 2.00000 146 -6.0950 2.00000 147 -5.9114 2.00000 148 -5.8727 2.00000 149 -5.5424 2.00000 150 -5.4760 2.00000 151 -5.3477 2.00000 152 -5.3268 2.00000 153 -5.1644 2.00000 154 -5.0871 2.00000 155 -5.0438 2.00000 156 -5.0168 2.00000 157 -4.9983 2.00000 158 -4.8446 2.00000 159 -4.7649 2.00000 160 -4.7337 2.00000 161 -4.7153 2.00000 162 -4.6842 2.00000 163 -4.6391 2.00000 164 -4.5435 2.00000 165 -4.4860 2.00000 166 -4.4501 2.00000 167 -4.4183 2.00000 168 -4.3892 2.00000 169 -3.9666 2.00000 170 -3.9444 2.00000 171 -3.8899 2.00000 172 -3.7935 2.00000 173 -3.7546 2.00000 174 -3.7342 2.00000 175 -3.6575 2.00000 176 -3.6439 2.00000 177 -3.5601 2.00000 178 -3.4932 2.00000 179 -3.4892 2.00000 180 -3.4756 2.00000 181 -3.4611 2.00000 182 -3.4058 2.00000 183 -3.3689 2.00000 184 -3.3655 2.00000 185 -3.3485 2.00000 186 -3.3417 2.00000 187 -3.3035 2.00000 188 -3.2879 2.00000 189 -3.2875 2.00000 190 -3.2450 2.00000 191 -3.2278 2.00000 192 -3.2045 2.00000 193 -3.1844 2.00000 194 -3.1224 2.00000 195 -3.1028 2.00000 196 -3.0715 2.00000 197 -3.0380 2.00000 198 -3.0316 2.00000 199 -2.9680 2.00000 200 -2.9378 2.00000 201 -2.9000 2.00000 202 -2.8246 2.00000 203 -2.8087 2.00000 204 -2.7961 2.00000 205 -2.7810 2.00000 206 -2.7760 2.00000 207 -2.7046 2.00000 208 -2.6927 2.00000 209 -2.5619 2.00000 210 -2.5449 2.00000 211 -2.4737 2.00000 212 -2.4363 2.00000 213 -2.4148 2.00000 214 -2.4043 2.00000 215 -2.3668 2.00000 216 -2.3667 2.00000 217 -2.3233 2.00000 218 -2.2069 2.00000 219 -2.2064 2.00000 220 -2.1773 2.00000 221 -2.1166 2.00000 222 -2.1163 2.00000 223 -2.0540 2.00000 224 -1.9794 2.00000 225 -1.9613 2.00000 226 -1.9606 2.00000 227 -1.9592 2.00000 228 -1.9426 2.00000 229 -1.6950 2.00000 230 -1.6857 2.00000 231 -1.6809 2.00000 232 -1.6775 2.00000 233 -1.6645 2.00000 234 -1.6572 2.00000 235 -1.6024 2.00000 236 -1.5923 2.00000 237 -1.4942 2.00000 238 -1.4622 2.00000 239 -1.4493 2.00000 240 -1.3817 2.00000 241 -1.3613 2.00000 242 -1.3367 2.00000 243 -1.3310 2.00000 244 -1.3147 2.00000 245 -1.2927 2.00000 246 -1.2723 2.00000 247 -1.2384 2.00000 248 -1.2326 2.00000 249 -1.2159 2.00000 250 -1.1741 2.00000 251 -1.1717 2.00000 252 -1.1356 2.00000 253 -1.1272 2.00000 254 -1.1163 2.00000 255 -1.1047 2.00000 256 -1.0932 2.00000 257 -1.0728 2.00000 258 -1.0699 2.00000 259 -1.0669 2.00000 260 -1.0290 2.00000 261 -1.0253 2.00000 262 -1.0243 2.00000 263 -0.9949 2.00000 264 -0.9918 2.00000 265 -0.9906 2.00000 266 -0.9790 2.00000 267 -0.9373 2.00000 268 -0.9308 2.00000 269 -0.9273 2.00000 270 -0.8841 2.00000 271 -0.8752 2.00000 272 -0.8351 2.00000 273 -0.8296 2.00000 274 -0.8264 2.00000 275 -0.7462 2.00000 276 -0.7297 2.00000 277 -0.7206 2.00000 278 -0.7107 2.00000 279 -0.5298 2.00000 280 -0.5082 2.00000 281 4.9737 0.00000 282 5.2057 0.00000 283 5.9503 0.00000 284 5.9769 0.00000 285 6.0656 0.00000 286 6.1801 0.00000 287 6.3069 0.00000 288 6.5235 0.00000 289 6.5282 0.00000 290 6.5967 0.00000 291 6.7951 0.00000 292 6.8170 0.00000 293 6.8501 0.00000 294 6.9169 0.00000 295 7.0575 0.00000 296 7.0972 0.00000 297 7.1325 0.00000 298 7.1869 0.00000 299 7.1904 0.00000 300 7.3485 0.00000 301 7.3733 0.00000 302 7.4255 0.00000 303 7.4745 0.00000 304 7.5321 0.00000 305 7.5817 0.00000 306 7.6016 0.00000 307 7.6448 0.00000 308 7.6478 0.00000 309 7.7383 0.00000 310 7.8122 0.00000 311 7.8152 0.00000 312 7.8356 0.00000 313 7.8379 0.00000 314 7.8497 0.00000 315 7.8777 0.00000 316 7.9121 0.00000 317 7.9909 0.00000 318 8.0309 0.00000 319 8.0463 0.00000 320 8.0792 0.00000 321 8.1291 0.00000 322 8.1533 0.00000 323 8.1655 0.00000 324 8.1752 0.00000 325 8.2762 0.00000 326 8.2778 0.00000 327 8.2867 0.00000 328 8.3490 0.00000 329 8.3514 0.00000 330 8.3519 0.00000 331 8.3695 0.00000 332 8.4886 0.00000 333 8.5155 0.00000 334 8.5192 0.00000 335 8.5530 0.00000 336 8.5878 0.00000 337 8.5878 0.00000 338 8.6391 0.00000 339 8.6463 0.00000 340 8.6736 0.00000 341 8.6795 0.00000 342 8.7208 0.00000 343 8.7311 0.00000 344 8.7525 0.00000 345 8.8394 0.00000 346 8.8620 0.00000 347 8.8627 0.00000 348 8.8903 0.00000 349 8.9118 0.00000 350 8.9207 0.00000 351 8.9895 0.00000 352 9.0008 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2546 2.00000 2 -28.2546 2.00000 3 -27.8868 2.00000 4 -27.8868 2.00000 5 -27.8175 2.00000 6 -27.8175 2.00000 7 -27.8116 2.00000 8 -27.8116 2.00000 9 -23.5852 2.00000 10 -23.5781 2.00000 11 -23.5206 2.00000 12 -23.5162 2.00000 13 -23.2668 2.00000 14 -23.2605 2.00000 15 -23.2064 2.00000 16 -23.2029 2.00000 17 -20.1401 2.00000 18 -20.1058 2.00000 19 -20.0891 2.00000 20 -20.0388 2.00000 21 -19.9664 2.00000 22 -19.9553 2.00000 23 -19.9251 2.00000 24 -19.9244 2.00000 25 -19.8814 2.00000 26 -19.8766 2.00000 27 -19.8314 2.00000 28 -19.8310 2.00000 29 -19.7373 2.00000 30 -19.7372 2.00000 31 -19.7200 2.00000 32 -19.7021 2.00000 33 -19.6961 2.00000 34 -19.6836 2.00000 35 -19.6820 2.00000 36 -19.6465 2.00000 37 -19.4375 2.00000 38 -19.4189 2.00000 39 -19.4026 2.00000 40 -19.3961 2.00000 41 -19.3520 2.00000 42 -19.3425 2.00000 43 -19.3228 2.00000 44 -19.3221 2.00000 45 -19.3011 2.00000 46 -19.2933 2.00000 47 -19.2631 2.00000 48 -19.2396 2.00000 49 -19.2193 2.00000 50 -19.1918 2.00000 51 -19.1105 2.00000 52 -19.0937 2.00000 53 -19.0886 2.00000 54 -19.0745 2.00000 55 -19.0323 2.00000 56 -19.0302 2.00000 57 -19.0284 2.00000 58 -19.0104 2.00000 59 -18.9757 2.00000 60 -18.9543 2.00000 61 -18.9193 2.00000 62 -18.8948 2.00000 63 -13.5438 2.00000 64 -13.5435 2.00000 65 -13.0107 2.00000 66 -13.0103 2.00000 67 -12.9251 2.00000 68 -12.9247 2.00000 69 -12.8747 2.00000 70 -12.8746 2.00000 71 -11.7551 2.00000 72 -11.7550 2.00000 73 -11.7541 2.00000 74 -11.7540 2.00000 75 -11.7308 2.00000 76 -11.7307 2.00000 77 -11.4213 2.00000 78 -11.4212 2.00000 79 -11.3984 2.00000 80 -11.3981 2.00000 81 -11.3861 2.00000 82 -11.3856 2.00000 83 -11.3804 2.00000 84 -11.3795 2.00000 85 -11.3559 2.00000 86 -11.3559 2.00000 87 -11.3286 2.00000 88 -11.3285 2.00000 89 -11.3026 2.00000 90 -11.3023 2.00000 91 -11.3013 2.00000 92 -11.3011 2.00000 93 -11.2888 2.00000 94 -11.2887 2.00000 95 -9.5842 2.00000 96 -9.4002 2.00000 97 -9.3739 2.00000 98 -9.2771 2.00000 99 -9.2075 2.00000 100 -9.0949 2.00000 101 -9.0724 2.00000 102 -8.9079 2.00000 103 -8.1341 2.00000 104 -8.1116 2.00000 105 -8.0416 2.00000 106 -7.9023 2.00000 107 -7.8924 2.00000 108 -7.8462 2.00000 109 -7.8143 2.00000 110 -7.7806 2.00000 111 -7.7553 2.00000 112 -7.7448 2.00000 113 -7.7037 2.00000 114 -7.6119 2.00000 115 -7.5979 2.00000 116 -7.5788 2.00000 117 -7.5785 2.00000 118 -7.5558 2.00000 119 -7.4796 2.00000 120 -7.4639 2.00000 121 -7.4388 2.00000 122 -7.3445 2.00000 123 -7.3397 2.00000 124 -7.2412 2.00000 125 -7.2403 2.00000 126 -7.1272 2.00000 127 -7.0548 2.00000 128 -7.0302 2.00000 129 -6.9132 2.00000 130 -6.8747 2.00000 131 -6.8342 2.00000 132 -6.8133 2.00000 133 -6.7393 2.00000 134 -6.7111 2.00000 135 -6.7061 2.00000 136 -6.6905 2.00000 137 -6.5473 2.00000 138 -6.4897 2.00000 139 -6.4821 2.00000 140 -6.4785 2.00000 141 -6.4369 2.00000 142 -6.3213 2.00000 143 -6.3179 2.00000 144 -6.3149 2.00000 145 -6.1065 2.00000 146 -6.0931 2.00000 147 -5.9017 2.00000 148 -5.8833 2.00000 149 -5.5196 2.00000 150 -5.4854 2.00000 151 -5.3520 2.00000 152 -5.3456 2.00000 153 -5.1278 2.00000 154 -5.1257 2.00000 155 -5.0538 2.00000 156 -5.0180 2.00000 157 -4.9250 2.00000 158 -4.9078 2.00000 159 -4.7389 2.00000 160 -4.7219 2.00000 161 -4.7183 2.00000 162 -4.6967 2.00000 163 -4.6038 2.00000 164 -4.5940 2.00000 165 -4.4853 2.00000 166 -4.4554 2.00000 167 -4.4236 2.00000 168 -4.3846 2.00000 169 -3.9706 2.00000 170 -3.9510 2.00000 171 -3.8806 2.00000 172 -3.7781 2.00000 173 -3.7518 2.00000 174 -3.7434 2.00000 175 -3.6643 2.00000 176 -3.6333 2.00000 177 -3.5452 2.00000 178 -3.5014 2.00000 179 -3.4933 2.00000 180 -3.4883 2.00000 181 -3.4754 2.00000 182 -3.3914 2.00000 183 -3.3783 2.00000 184 -3.3674 2.00000 185 -3.3517 2.00000 186 -3.3205 2.00000 187 -3.3192 2.00000 188 -3.2894 2.00000 189 -3.2636 2.00000 190 -3.2424 2.00000 191 -3.2255 2.00000 192 -3.1995 2.00000 193 -3.1965 2.00000 194 -3.1045 2.00000 195 -3.0911 2.00000 196 -3.0847 2.00000 197 -3.0268 2.00000 198 -3.0228 2.00000 199 -2.9472 2.00000 200 -2.9429 2.00000 201 -2.8940 2.00000 202 -2.8890 2.00000 203 -2.8150 2.00000 204 -2.8006 2.00000 205 -2.7805 2.00000 206 -2.7562 2.00000 207 -2.7089 2.00000 208 -2.6993 2.00000 209 -2.5545 2.00000 210 -2.5254 2.00000 211 -2.4714 2.00000 212 -2.4345 2.00000 213 -2.4140 2.00000 214 -2.4115 2.00000 215 -2.3712 2.00000 216 -2.3528 2.00000 217 -2.3311 2.00000 218 -2.2301 2.00000 219 -2.2185 2.00000 220 -2.1521 2.00000 221 -2.1227 2.00000 222 -2.1082 2.00000 223 -2.0598 2.00000 224 -1.9757 2.00000 225 -1.9753 2.00000 226 -1.9694 2.00000 227 -1.9643 2.00000 228 -1.9364 2.00000 229 -1.7021 2.00000 230 -1.6801 2.00000 231 -1.6715 2.00000 232 -1.6709 2.00000 233 -1.6698 2.00000 234 -1.6504 2.00000 235 -1.6091 2.00000 236 -1.5758 2.00000 237 -1.5035 2.00000 238 -1.4610 2.00000 239 -1.4516 2.00000 240 -1.3818 2.00000 241 -1.3626 2.00000 242 -1.3420 2.00000 243 -1.3263 2.00000 244 -1.3127 2.00000 245 -1.2871 2.00000 246 -1.2735 2.00000 247 -1.2659 2.00000 248 -1.2215 2.00000 249 -1.2053 2.00000 250 -1.1822 2.00000 251 -1.1581 2.00000 252 -1.1563 2.00000 253 -1.1404 2.00000 254 -1.1312 2.00000 255 -1.1181 2.00000 256 -1.0861 2.00000 257 -1.0742 2.00000 258 -1.0471 2.00000 259 -1.0328 2.00000 260 -1.0310 2.00000 261 -1.0065 2.00000 262 -0.9990 2.00000 263 -0.9950 2.00000 264 -0.9910 2.00000 265 -0.9856 2.00000 266 -0.9689 2.00000 267 -0.9673 2.00000 268 -0.9468 2.00000 269 -0.9136 2.00000 270 -0.8922 2.00000 271 -0.8685 2.00000 272 -0.8629 2.00000 273 -0.8280 2.00000 274 -0.8256 2.00000 275 -0.7770 2.00000 276 -0.7389 2.00000 277 -0.7222 2.00000 278 -0.6628 2.00000 279 -0.5319 2.00000 280 -0.5222 2.00000 281 5.1463 0.00000 282 5.4592 0.00000 283 5.5178 0.00000 284 5.5992 0.00000 285 6.1223 0.00000 286 6.1878 0.00000 287 6.3551 0.00000 288 6.4963 0.00000 289 6.5101 0.00000 290 6.6525 0.00000 291 6.8320 0.00000 292 6.8578 0.00000 293 6.9499 0.00000 294 7.0879 0.00000 295 7.1036 0.00000 296 7.1332 0.00000 297 7.1724 0.00000 298 7.2527 0.00000 299 7.2725 0.00000 300 7.2876 0.00000 301 7.3854 0.00000 302 7.4147 0.00000 303 7.4310 0.00000 304 7.5604 0.00000 305 7.5761 0.00000 306 7.6017 0.00000 307 7.6476 0.00000 308 7.6679 0.00000 309 7.6880 0.00000 310 7.7222 0.00000 311 7.7898 0.00000 312 7.8227 0.00000 313 7.8238 0.00000 314 7.8691 0.00000 315 7.9032 0.00000 316 7.9358 0.00000 317 7.9584 0.00000 318 7.9736 0.00000 319 8.0383 0.00000 320 8.0544 0.00000 321 8.0978 0.00000 322 8.1558 0.00000 323 8.1921 0.00000 324 8.1982 0.00000 325 8.2285 0.00000 326 8.2443 0.00000 327 8.2911 0.00000 328 8.2912 0.00000 329 8.3444 0.00000 330 8.3744 0.00000 331 8.3985 0.00000 332 8.3992 0.00000 333 8.4244 0.00000 334 8.4969 0.00000 335 8.5338 0.00000 336 8.5650 0.00000 337 8.5898 0.00000 338 8.6020 0.00000 339 8.6141 0.00000 340 8.6871 0.00000 341 8.7082 0.00000 342 8.7511 0.00000 343 8.7904 0.00000 344 8.8285 0.00000 345 8.8428 0.00000 346 8.8701 0.00000 347 8.9034 0.00000 348 8.9167 0.00000 349 8.9211 0.00000 350 8.9562 0.00000 351 9.0007 0.00000 352 9.0235 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2546 2.00000 2 -28.2546 2.00000 3 -27.8869 2.00000 4 -27.8868 2.00000 5 -27.8175 2.00000 6 -27.8175 2.00000 7 -27.8116 2.00000 8 -27.8115 2.00000 9 -23.5845 2.00000 10 -23.5788 2.00000 11 -23.5213 2.00000 12 -23.5154 2.00000 13 -23.2672 2.00000 14 -23.2600 2.00000 15 -23.2060 2.00000 16 -23.2034 2.00000 17 -20.1403 2.00000 18 -20.1059 2.00000 19 -20.0886 2.00000 20 -20.0380 2.00000 21 -19.9651 2.00000 22 -19.9561 2.00000 23 -19.9291 2.00000 24 -19.9229 2.00000 25 -19.8787 2.00000 26 -19.8768 2.00000 27 -19.8327 2.00000 28 -19.8309 2.00000 29 -19.7388 2.00000 30 -19.7358 2.00000 31 -19.7216 2.00000 32 -19.6989 2.00000 33 -19.6962 2.00000 34 -19.6851 2.00000 35 -19.6827 2.00000 36 -19.6457 2.00000 37 -19.4353 2.00000 38 -19.4190 2.00000 39 -19.4043 2.00000 40 -19.3966 2.00000 41 -19.3562 2.00000 42 -19.3394 2.00000 43 -19.3241 2.00000 44 -19.3200 2.00000 45 -19.3010 2.00000 46 -19.2929 2.00000 47 -19.2688 2.00000 48 -19.2324 2.00000 49 -19.2165 2.00000 50 -19.1957 2.00000 51 -19.1106 2.00000 52 -19.0938 2.00000 53 -19.0889 2.00000 54 -19.0746 2.00000 55 -19.0330 2.00000 56 -19.0292 2.00000 57 -19.0290 2.00000 58 -19.0097 2.00000 59 -18.9757 2.00000 60 -18.9541 2.00000 61 -18.9193 2.00000 62 -18.8950 2.00000 63 -13.5442 2.00000 64 -13.5432 2.00000 65 -13.0126 2.00000 66 -13.0085 2.00000 67 -12.9257 2.00000 68 -12.9239 2.00000 69 -12.8770 2.00000 70 -12.8724 2.00000 71 -11.7558 2.00000 72 -11.7548 2.00000 73 -11.7545 2.00000 74 -11.7530 2.00000 75 -11.7309 2.00000 76 -11.7306 2.00000 77 -11.4236 2.00000 78 -11.4177 2.00000 79 -11.4010 2.00000 80 -11.3954 2.00000 81 -11.3888 2.00000 82 -11.3876 2.00000 83 -11.3795 2.00000 84 -11.3765 2.00000 85 -11.3567 2.00000 86 -11.3562 2.00000 87 -11.3312 2.00000 88 -11.3259 2.00000 89 -11.3037 2.00000 90 -11.3032 2.00000 91 -11.3011 2.00000 92 -11.2987 2.00000 93 -11.2905 2.00000 94 -11.2873 2.00000 95 -9.5835 2.00000 96 -9.4001 2.00000 97 -9.3730 2.00000 98 -9.2697 2.00000 99 -9.2110 2.00000 100 -9.0981 2.00000 101 -9.0792 2.00000 102 -8.9031 2.00000 103 -8.1353 2.00000 104 -8.1106 2.00000 105 -8.0421 2.00000 106 -7.9142 2.00000 107 -7.8795 2.00000 108 -7.8496 2.00000 109 -7.8120 2.00000 110 -7.7926 2.00000 111 -7.7734 2.00000 112 -7.7072 2.00000 113 -7.6869 2.00000 114 -7.6459 2.00000 115 -7.6127 2.00000 116 -7.5783 2.00000 117 -7.5690 2.00000 118 -7.5205 2.00000 119 -7.4809 2.00000 120 -7.4688 2.00000 121 -7.4375 2.00000 122 -7.3618 2.00000 123 -7.3402 2.00000 124 -7.2632 2.00000 125 -7.2209 2.00000 126 -7.1179 2.00000 127 -7.0568 2.00000 128 -7.0171 2.00000 129 -6.9128 2.00000 130 -6.8985 2.00000 131 -6.8250 2.00000 132 -6.7815 2.00000 133 -6.7738 2.00000 134 -6.7619 2.00000 135 -6.6936 2.00000 136 -6.6641 2.00000 137 -6.5270 2.00000 138 -6.4876 2.00000 139 -6.4842 2.00000 140 -6.4806 2.00000 141 -6.4362 2.00000 142 -6.3403 2.00000 143 -6.3203 2.00000 144 -6.2972 2.00000 145 -6.1196 2.00000 146 -6.0765 2.00000 147 -5.8960 2.00000 148 -5.8949 2.00000 149 -5.5371 2.00000 150 -5.4281 2.00000 151 -5.3873 2.00000 152 -5.3426 2.00000 153 -5.1490 2.00000 154 -5.1129 2.00000 155 -5.0547 2.00000 156 -5.0111 2.00000 157 -4.9846 2.00000 158 -4.8402 2.00000 159 -4.7406 2.00000 160 -4.7148 2.00000 161 -4.7142 2.00000 162 -4.7050 2.00000 163 -4.6448 2.00000 164 -4.5752 2.00000 165 -4.4787 2.00000 166 -4.4625 2.00000 167 -4.4215 2.00000 168 -4.3891 2.00000 169 -3.9710 2.00000 170 -3.9440 2.00000 171 -3.8946 2.00000 172 -3.7737 2.00000 173 -3.7710 2.00000 174 -3.7184 2.00000 175 -3.6481 2.00000 176 -3.6214 2.00000 177 -3.5301 2.00000 178 -3.5286 2.00000 179 -3.5098 2.00000 180 -3.4791 2.00000 181 -3.4637 2.00000 182 -3.4230 2.00000 183 -3.3875 2.00000 184 -3.3576 2.00000 185 -3.3202 2.00000 186 -3.3138 2.00000 187 -3.3110 2.00000 188 -3.2736 2.00000 189 -3.2698 2.00000 190 -3.2426 2.00000 191 -3.2417 2.00000 192 -3.2000 2.00000 193 -3.1942 2.00000 194 -3.1268 2.00000 195 -3.1110 2.00000 196 -3.0935 2.00000 197 -3.0225 2.00000 198 -2.9987 2.00000 199 -2.9591 2.00000 200 -2.9299 2.00000 201 -2.8837 2.00000 202 -2.8805 2.00000 203 -2.8283 2.00000 204 -2.8021 2.00000 205 -2.7826 2.00000 206 -2.7376 2.00000 207 -2.7045 2.00000 208 -2.6932 2.00000 209 -2.5909 2.00000 210 -2.5075 2.00000 211 -2.4607 2.00000 212 -2.4520 2.00000 213 -2.4099 2.00000 214 -2.3967 2.00000 215 -2.3800 2.00000 216 -2.3528 2.00000 217 -2.3318 2.00000 218 -2.2288 2.00000 219 -2.1995 2.00000 220 -2.1655 2.00000 221 -2.1321 2.00000 222 -2.1176 2.00000 223 -2.0615 2.00000 224 -2.0013 2.00000 225 -1.9688 2.00000 226 -1.9607 2.00000 227 -1.9575 2.00000 228 -1.9476 2.00000 229 -1.6973 2.00000 230 -1.6866 2.00000 231 -1.6685 2.00000 232 -1.6641 2.00000 233 -1.6617 2.00000 234 -1.6537 2.00000 235 -1.6006 2.00000 236 -1.5741 2.00000 237 -1.4920 2.00000 238 -1.4666 2.00000 239 -1.4489 2.00000 240 -1.4122 2.00000 241 -1.3561 2.00000 242 -1.3477 2.00000 243 -1.3371 2.00000 244 -1.3298 2.00000 245 -1.3103 2.00000 246 -1.2862 2.00000 247 -1.2322 2.00000 248 -1.2291 2.00000 249 -1.1804 2.00000 250 -1.1745 2.00000 251 -1.1742 2.00000 252 -1.1511 2.00000 253 -1.1213 2.00000 254 -1.0911 2.00000 255 -1.0893 2.00000 256 -1.0829 2.00000 257 -1.0742 2.00000 258 -1.0733 2.00000 259 -1.0608 2.00000 260 -1.0451 2.00000 261 -1.0206 2.00000 262 -1.0059 2.00000 263 -0.9982 2.00000 264 -0.9911 2.00000 265 -0.9851 2.00000 266 -0.9626 2.00000 267 -0.9451 2.00000 268 -0.9198 2.00000 269 -0.9134 2.00000 270 -0.8928 2.00000 271 -0.8858 2.00000 272 -0.8659 2.00000 273 -0.8279 2.00000 274 -0.8236 2.00000 275 -0.7883 2.00000 276 -0.7480 2.00000 277 -0.7164 2.00000 278 -0.6714 2.00000 279 -0.5228 2.00000 280 -0.5199 2.00000 281 5.2346 0.00000 282 5.4728 0.00000 283 5.6766 0.00000 284 5.7106 0.00000 285 5.7885 0.00000 286 5.9387 0.00000 287 6.0952 0.00000 288 6.4372 0.00000 289 6.7382 0.00000 290 6.7642 0.00000 291 6.9063 0.00000 292 7.0067 0.00000 293 7.0072 0.00000 294 7.0601 0.00000 295 7.1087 0.00000 296 7.1585 0.00000 297 7.1864 0.00000 298 7.2108 0.00000 299 7.2556 0.00000 300 7.3509 0.00000 301 7.4003 0.00000 302 7.4849 0.00000 303 7.5244 0.00000 304 7.5331 0.00000 305 7.5496 0.00000 306 7.6281 0.00000 307 7.6630 0.00000 308 7.6681 0.00000 309 7.6894 0.00000 310 7.7700 0.00000 311 7.7815 0.00000 312 7.8052 0.00000 313 7.8076 0.00000 314 7.8719 0.00000 315 7.8941 0.00000 316 7.9205 0.00000 317 7.9519 0.00000 318 7.9725 0.00000 319 8.0133 0.00000 320 8.0383 0.00000 321 8.0567 0.00000 322 8.0938 0.00000 323 8.1260 0.00000 324 8.1715 0.00000 325 8.1891 0.00000 326 8.2181 0.00000 327 8.2339 0.00000 328 8.3048 0.00000 329 8.3591 0.00000 330 8.3850 0.00000 331 8.3987 0.00000 332 8.4388 0.00000 333 8.4785 0.00000 334 8.5195 0.00000 335 8.5271 0.00000 336 8.5657 0.00000 337 8.6062 0.00000 338 8.6128 0.00000 339 8.6204 0.00000 340 8.6289 0.00000 341 8.6892 0.00000 342 8.7110 0.00000 343 8.7193 0.00000 344 8.8063 0.00000 345 8.8121 0.00000 346 8.9047 0.00000 347 8.9276 0.00000 348 8.9541 0.00000 349 8.9892 0.00000 350 8.9971 0.00000 351 9.0153 0.00000 352 9.0205 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.090 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.090 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.797 -0.000 0.000 -16.549 -0.000 0.000 -0.001 -0.001 -0.000 -16.800 0.000 -0.000 -16.551 0.000 -0.001 -0.001 0.000 0.000 -16.798 0.000 0.000 -16.550 -0.000 -0.000 -16.549 -0.000 0.000 -16.297 -0.000 0.000 -0.001 -0.001 -0.000 -16.551 0.000 -0.000 -16.299 0.000 -0.001 -0.001 0.000 0.000 -16.550 0.000 0.000 -16.298 0.000 0.000 -0.002 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.013 -0.021 0.000 0.014 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.074 0.008 0.000 -0.064 0.003 0.000 0.000 -0.000 -0.002 0.001 0.000 0.000 3.182 0.000 0.000 -1.183 0.000 0.000 0.030 0.007 0.000 0.000 0.000 -0.013 0.074 0.000 3.051 -0.050 0.000 -1.079 0.049 0.000 0.000 0.030 -0.013 -0.005 -0.021 0.008 0.000 -0.050 3.228 0.000 0.049 -1.234 0.000 0.000 -0.016 -0.010 -0.010 0.000 0.000 -1.183 0.000 0.000 1.196 0.000 0.000 -0.024 -0.006 0.000 0.000 0.000 0.014 -0.064 0.000 -1.079 0.049 0.000 1.117 -0.048 0.000 0.000 -0.024 0.013 0.005 0.021 0.003 0.000 0.049 -1.234 0.000 -0.048 1.252 0.000 0.000 0.012 0.009 0.010 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 -0.006 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.030 -0.016 0.000 -0.024 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.005 0.010 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2907846 Edisp (eV): -12.30048 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.81397 1126.81397 1126.81397 Ewald -5135.92795 -8206.62409 -7144.45640 0.00000 -0.00013 374.00696 Hartree 6062.07039 3989.23935 4416.63767 -0.00000 -0.00001 260.53478 E(xc) -2508.42731 -2513.20369 -2509.54799 0.00003 0.00000 1.10717 Local -9178.62697 -4257.24507 -5530.15693 0.00027 0.00004 -617.20841 n-local -683.52531 -692.89173 -683.22867 0.00276 -0.00306 -2.34979 augment 156.69477 170.60394 155.71209 -0.00044 -0.00007 -0.44005 Kinetic 10174.97510 10398.11293 10181.77036 0.06546 -0.00085 -16.20775 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.01744 -15.01823 -13.67999 0.00000 -0.00000 0.42579 ------------------------------------------------------------------------------------- Total 0.02924 -0.21262 -0.13588 0.00000 0.00000 -0.13130 in kB 0.03057 -0.22230 -0.14207 0.00000 0.00000 -0.13728 external pressure = -0.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.40 direct lattice vectors reciprocal lattice vectors 19.912270872 0.000000000 -0.208419662 0.050270798 -0.062216313 0.004825604 9.956135436 8.036477478 -0.104209831 0.000000000 0.124432626 0.000000000 -0.920150568 0.000000000 9.585681004 0.001093029 0.000000000 0.104427192 length of vectors 19.913361596 12.795329725 9.629743371 0.080133072 0.124432626 0.104432912 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 -.101E-05 0.540E+02 0.126E+03 -.103E-04 -.544E+02 0.467E+00 0.000E+00 0.395E+00 -.108E-02 0.216E-07 -.144E-03 0.127E+03 0.101E-05 -.540E+02 -.126E+03 0.103E-04 0.544E+02 -.467E+00 0.000E+00 -.395E+00 0.108E-02 -.216E-07 0.144E-03 -.140E+03 -.143E-05 0.593E+02 0.139E+03 0.195E-04 -.596E+02 0.623E+00 -.847E-21 0.289E+00 0.383E-02 -.288E-07 -.417E-03 0.140E+03 0.143E-05 -.593E+02 -.139E+03 -.195E-04 0.596E+02 -.623E+00 0.847E-21 -.289E+00 -.383E-02 0.288E-07 0.417E-03 -.359E+02 -.743E+02 -.640E+02 0.353E+02 0.738E+02 0.645E+02 0.538E+00 0.540E+00 -.409E+00 -.111E-03 0.122E-02 -.536E-03 0.359E+02 -.743E+02 0.640E+02 -.353E+02 0.738E+02 -.645E+02 -.538E+00 0.540E+00 0.409E+00 0.111E-03 0.122E-02 0.536E-03 0.359E+02 0.743E+02 0.640E+02 -.353E+02 -.738E+02 -.645E+02 -.538E+00 -.540E+00 0.409E+00 0.111E-03 -.122E-02 0.536E-03 -.359E+02 0.743E+02 -.640E+02 0.353E+02 -.738E+02 0.645E+02 0.538E+00 -.540E+00 -.409E+00 -.111E-03 -.122E-02 -.536E-03 -.816E-12 0.267E-13 -.219E-11 -.593E-12 -.360E-12 -.515E-12 0.291E-25 0.000E+00 0.646E-26 0.133E-12 0.173E-12 0.102E-12 0.956E-13 -.577E-13 0.190E-13 -.532E-13 0.470E-13 0.500E-14 0.646E-26 0.000E+00 0.000E+00 0.115E-11 0.223E-12 0.181E-11 -.208E-13 -.980E-14 -.309E-13 0.326E-12 -.296E-12 0.311E-12 -.129E-24 0.000E+00 0.207E-24 0.177E-13 0.549E-12 -.661E-12 0.105E-11 0.308E-11 0.229E-11 0.221E-12 0.172E-12 -.365E-13 0.129E-24 0.000E+00 -.207E-24 -.368E-12 -.448E-12 -.125E-11 -.980E+00 0.809E+00 0.199E+01 0.996E+00 -.646E+00 -.235E+01 -.213E-01 -.146E+00 0.341E+00 0.756E-04 0.522E-03 0.199E-03 0.980E+00 0.809E+00 -.199E+01 -.996E+00 -.646E+00 0.235E+01 0.213E-01 -.146E+00 -.341E+00 -.756E-04 0.522E-03 -.199E-03 0.980E+00 -.809E+00 -.199E+01 -.996E+00 0.646E+00 0.235E+01 0.213E-01 0.146E+00 -.341E+00 -.756E-04 -.522E-03 -.199E-03 -.980E+00 -.809E+00 0.199E+01 0.996E+00 0.646E+00 -.235E+01 -.213E-01 0.146E+00 0.341E+00 0.756E-04 -.522E-03 0.199E-03 -.550E+02 0.473E+01 -.573E+01 0.541E+02 -.669E+01 0.632E+01 0.921E+00 0.196E+01 -.611E+00 -.549E-03 0.419E-02 -.255E-03 0.550E+02 0.473E+01 0.573E+01 -.541E+02 -.669E+01 -.632E+01 -.921E+00 0.196E+01 0.611E+00 0.549E-03 0.419E-02 0.255E-03 0.550E+02 -.473E+01 0.573E+01 -.541E+02 0.669E+01 -.632E+01 -.921E+00 -.196E+01 0.611E+00 0.549E-03 -.419E-02 0.255E-03 -.550E+02 -.473E+01 -.573E+01 0.541E+02 0.669E+01 0.632E+01 0.921E+00 -.196E+01 -.611E+00 -.549E-03 -.419E-02 -.255E-03 0.518E+02 -.386E+01 0.119E+02 -.543E+02 0.531E+01 -.118E+02 0.250E+01 -.146E+01 -.796E-01 -.231E-02 0.280E-02 -.149E-02 -.518E+02 -.386E+01 -.119E+02 0.543E+02 0.531E+01 0.118E+02 -.250E+01 -.146E+01 0.796E-01 0.231E-02 0.280E-02 0.149E-02 -.518E+02 0.386E+01 -.119E+02 0.543E+02 -.531E+01 0.118E+02 -.250E+01 0.146E+01 0.796E-01 0.231E-02 -.280E-02 0.149E-02 0.518E+02 0.386E+01 0.119E+02 -.543E+02 -.531E+01 -.118E+02 0.250E+01 0.146E+01 -.796E-01 -.231E-02 -.280E-02 -.149E-02 0.133E+02 0.259E-06 -.559E+02 -.137E+02 0.104E-04 0.561E+02 0.388E+00 -.271E-19 -.244E+00 0.756E-03 -.198E-07 0.372E-02 -.133E+02 -.259E-06 0.559E+02 0.137E+02 -.104E-04 -.561E+02 -.388E+00 0.271E-19 0.244E+00 -.756E-03 0.198E-07 -.372E-02 0.361E+02 0.671E-06 0.760E+02 -.367E+02 0.786E-05 -.764E+02 0.628E+00 0.542E-19 0.439E+00 0.387E-03 -.372E-07 0.183E-02 -.361E+02 -.671E-06 -.760E+02 0.367E+02 -.786E-05 0.764E+02 -.628E+00 -.542E-19 -.439E+00 -.387E-03 0.372E-07 -.183E-02 0.206E+02 -.817E+02 0.314E+02 -.208E+02 0.819E+02 -.319E+02 0.231E+00 -.177E+00 0.394E+00 -.697E-03 0.245E-02 -.146E-02 -.206E+02 -.817E+02 -.314E+02 0.208E+02 0.819E+02 0.319E+02 -.231E+00 -.177E+00 -.394E+00 0.697E-03 0.245E-02 0.146E-02 -.206E+02 0.817E+02 -.314E+02 0.208E+02 -.819E+02 0.319E+02 -.231E+00 0.177E+00 -.394E+00 0.697E-03 -.245E-02 0.146E-02 0.206E+02 0.817E+02 0.314E+02 -.208E+02 -.819E+02 -.319E+02 0.231E+00 0.177E+00 0.394E+00 -.697E-03 -.245E-02 -.146E-02 0.242E+02 -.227E+03 0.100E+03 -.343E+02 0.262E+03 -.121E+03 0.101E+02 -.353E+02 0.202E+02 0.153E-02 0.133E-02 0.702E-03 -.242E+02 -.227E+03 -.100E+03 0.343E+02 0.262E+03 0.121E+03 -.101E+02 -.353E+02 -.202E+02 -.153E-02 0.133E-02 -.702E-03 -.242E+02 0.227E+03 -.100E+03 0.343E+02 -.262E+03 0.121E+03 -.101E+02 0.353E+02 -.202E+02 -.153E-02 -.133E-02 -.702E-03 0.242E+02 0.227E+03 0.100E+03 -.343E+02 -.262E+03 -.121E+03 0.101E+02 0.353E+02 0.202E+02 0.153E-02 -.133E-02 0.702E-03 0.101E+02 0.236E+03 0.113E+03 -.190E+02 -.272E+03 -.135E+03 0.894E+01 0.359E+02 0.222E+02 0.295E-03 0.104E-02 0.937E-03 -.101E+02 0.236E+03 -.113E+03 0.190E+02 -.272E+03 0.135E+03 -.894E+01 0.359E+02 -.222E+02 -.295E-03 0.104E-02 -.937E-03 -.101E+02 -.236E+03 -.113E+03 0.190E+02 0.272E+03 0.135E+03 -.894E+01 -.359E+02 -.222E+02 -.295E-03 -.104E-02 -.937E-03 0.101E+02 -.236E+03 0.113E+03 -.190E+02 0.272E+03 -.135E+03 0.894E+01 -.359E+02 0.222E+02 0.295E-03 -.104E-02 0.937E-03 0.345E+02 0.141E+02 -.236E+03 -.487E+02 -.160E+02 0.277E+03 0.142E+02 0.189E+01 -.411E+02 0.112E-02 0.247E-02 -.177E-02 -.345E+02 0.141E+02 0.236E+03 0.487E+02 -.160E+02 -.277E+03 -.142E+02 0.189E+01 0.411E+02 -.112E-02 0.247E-02 0.177E-02 -.345E+02 -.141E+02 0.236E+03 0.487E+02 0.160E+02 -.277E+03 -.142E+02 -.189E+01 0.411E+02 -.112E-02 -.247E-02 0.177E-02 0.345E+02 -.141E+02 -.236E+03 -.487E+02 0.160E+02 0.277E+03 0.142E+02 -.189E+01 -.411E+02 0.112E-02 -.247E-02 -.177E-02 -.129E+02 -.204E+03 0.989E+02 0.454E+01 0.238E+03 -.115E+03 0.837E+01 -.340E+02 0.163E+02 -.591E-04 0.251E-02 0.691E-03 0.129E+02 -.204E+03 -.989E+02 -.454E+01 0.238E+03 0.115E+03 -.837E+01 -.340E+02 -.163E+02 0.591E-04 0.251E-02 -.691E-03 0.129E+02 0.204E+03 -.989E+02 -.454E+01 -.238E+03 0.115E+03 -.837E+01 0.340E+02 -.163E+02 0.591E-04 -.251E-02 -.691E-03 -.129E+02 0.204E+03 0.989E+02 0.454E+01 -.238E+03 -.115E+03 0.837E+01 0.340E+02 0.163E+02 -.591E-04 -.251E-02 0.691E-03 0.761E+01 0.196E+03 0.103E+03 -.180E+02 -.228E+03 -.119E+03 0.105E+02 0.323E+02 0.162E+02 0.300E-02 0.278E-02 0.157E-02 -.761E+01 0.196E+03 -.103E+03 0.180E+02 -.228E+03 0.119E+03 -.105E+02 0.323E+02 -.162E+02 -.300E-02 0.278E-02 -.157E-02 -.761E+01 -.196E+03 -.103E+03 0.180E+02 0.228E+03 0.119E+03 -.105E+02 -.323E+02 -.162E+02 -.300E-02 -.278E-02 -.157E-02 0.761E+01 -.196E+03 0.103E+03 -.180E+02 0.228E+03 -.119E+03 0.105E+02 -.323E+02 0.162E+02 0.300E-02 -.278E-02 0.157E-02 0.255E+02 -.122E+02 -.224E+03 -.380E+02 0.138E+02 0.263E+03 0.125E+02 -.164E+01 -.388E+02 0.172E-02 0.143E-02 0.158E-02 -.255E+02 -.122E+02 0.224E+03 0.380E+02 0.138E+02 -.263E+03 -.125E+02 -.164E+01 0.388E+02 -.172E-02 0.143E-02 -.158E-02 -.255E+02 0.122E+02 0.224E+03 0.380E+02 -.138E+02 -.263E+03 -.125E+02 0.164E+01 0.388E+02 -.172E-02 -.143E-02 -.158E-02 0.255E+02 0.122E+02 -.224E+03 -.380E+02 -.138E+02 0.263E+03 0.125E+02 0.164E+01 -.388E+02 0.172E-02 -.143E-02 0.158E-02 -.248E+03 -.460E+02 -.123E+02 0.288E+03 0.523E+02 0.161E+02 -.404E+02 -.626E+01 -.377E+01 -.217E-02 0.161E-02 -.200E-03 0.248E+03 -.460E+02 0.123E+02 -.288E+03 0.523E+02 -.161E+02 0.404E+02 -.626E+01 0.377E+01 0.217E-02 0.161E-02 0.200E-03 0.248E+03 0.460E+02 0.123E+02 -.288E+03 -.523E+02 -.161E+02 0.404E+02 0.626E+01 0.377E+01 0.217E-02 -.161E-02 0.200E-03 -.248E+03 0.460E+02 -.123E+02 0.288E+03 -.523E+02 0.161E+02 -.404E+02 0.626E+01 -.377E+01 -.217E-02 -.161E-02 -.200E-03 -.279E+03 0.166E+02 -.224E+01 0.326E+03 -.182E+02 0.331E+01 -.469E+02 0.156E+01 -.110E+01 0.135E-03 0.791E-03 0.458E-03 0.279E+03 0.166E+02 0.224E+01 -.326E+03 -.182E+02 -.331E+01 0.469E+02 0.156E+01 0.110E+01 -.135E-03 0.791E-03 -.458E-03 0.279E+03 -.166E+02 0.224E+01 -.326E+03 0.182E+02 -.331E+01 0.469E+02 -.156E+01 0.110E+01 -.135E-03 -.791E-03 -.458E-03 -.279E+03 -.166E+02 -.224E+01 0.326E+03 0.182E+02 0.331E+01 -.469E+02 -.156E+01 -.110E+01 0.135E-03 -.791E-03 0.458E-03 -.121E+02 -.907E-06 -.123E+03 -.191E+01 0.204E-05 0.909E+02 0.141E+02 0.271E-19 0.325E+02 -.127E-02 0.110E-06 0.429E-02 0.121E+02 0.907E-06 0.123E+03 0.191E+01 -.204E-05 -.909E+02 -.141E+02 -.271E-19 -.325E+02 0.127E-02 -.110E-06 -.429E-02 0.380E+00 0.311E-05 -.111E+03 -.462E+01 -.406E-06 0.778E+02 0.424E+01 0.136E-19 0.329E+02 -.109E-03 0.187E-07 -.177E-02 -.380E+00 -.311E-05 0.111E+03 0.462E+01 0.406E-06 -.778E+02 -.424E+01 -.136E-19 -.329E+02 0.109E-03 -.187E-07 0.177E-02 0.271E+02 0.528E+02 -.810E+00 -.319E+02 -.209E+02 -.955E+01 0.484E+01 -.319E+02 0.104E+02 0.399E-03 -.591E-03 -.526E-04 -.271E+02 0.528E+02 0.810E+00 0.319E+02 -.209E+02 0.955E+01 -.484E+01 -.319E+02 -.104E+02 -.399E-03 -.591E-03 0.526E-04 -.271E+02 -.528E+02 0.810E+00 0.319E+02 0.209E+02 0.955E+01 -.484E+01 0.319E+02 -.104E+02 -.399E-03 0.591E-03 0.526E-04 0.271E+02 -.528E+02 -.810E+00 -.319E+02 0.209E+02 -.955E+01 0.484E+01 0.319E+02 0.104E+02 0.399E-03 0.591E-03 -.526E-04 0.189E+02 -.106E+03 0.157E+03 -.534E+02 0.992E+02 -.176E+03 0.346E+02 0.688E+01 0.189E+02 -.320E-03 0.177E-02 0.808E-04 -.189E+02 -.106E+03 -.157E+03 0.534E+02 0.992E+02 0.176E+03 -.346E+02 0.688E+01 -.189E+02 0.320E-03 0.177E-02 -.808E-04 -.189E+02 0.106E+03 -.157E+03 0.534E+02 -.992E+02 0.176E+03 -.346E+02 -.688E+01 -.189E+02 0.320E-03 -.177E-02 -.808E-04 0.189E+02 0.106E+03 0.157E+03 -.534E+02 -.992E+02 -.176E+03 0.346E+02 -.688E+01 0.189E+02 -.320E-03 -.177E-02 0.808E-04 0.232E+02 0.105E+03 0.115E+03 -.604E+02 -.934E+02 -.118E+03 0.372E+02 -.118E+02 0.280E+01 0.928E-03 0.398E-03 -.391E-02 -.232E+02 0.105E+03 -.115E+03 0.604E+02 -.934E+02 0.118E+03 -.372E+02 -.118E+02 -.280E+01 -.928E-03 0.398E-03 0.391E-02 -.232E+02 -.105E+03 -.115E+03 0.604E+02 0.934E+02 0.118E+03 -.372E+02 0.118E+02 -.280E+01 -.928E-03 -.398E-03 0.391E-02 0.232E+02 -.105E+03 0.115E+03 -.604E+02 0.934E+02 -.118E+03 0.372E+02 0.118E+02 0.280E+01 0.928E-03 -.398E-03 -.391E-02 -.167E+02 0.358E+02 -.285E+02 0.382E+02 -.138E+02 0.415E+02 -.215E+02 -.220E+02 -.130E+02 0.716E-03 -.243E-03 0.668E-03 0.167E+02 0.358E+02 0.285E+02 -.382E+02 -.138E+02 -.415E+02 0.215E+02 -.220E+02 0.130E+02 -.716E-03 -.243E-03 -.668E-03 0.167E+02 -.358E+02 0.285E+02 -.382E+02 0.138E+02 -.415E+02 0.215E+02 0.220E+02 0.130E+02 -.716E-03 0.243E-03 -.668E-03 -.167E+02 -.358E+02 -.285E+02 0.382E+02 0.138E+02 0.415E+02 -.215E+02 0.220E+02 -.130E+02 0.716E-03 0.243E-03 0.668E-03 0.327E+02 -.423E-05 -.525E+02 -.611E+02 -.129E-05 0.295E+02 0.283E+02 0.000E+00 0.230E+02 0.291E-03 -.451E-08 -.126E-02 -.327E+02 0.423E-05 0.525E+02 0.611E+02 0.129E-05 -.295E+02 -.283E+02 0.000E+00 -.230E+02 -.291E-03 0.451E-08 0.126E-02 -.737E+02 0.157E-05 -.374E+02 0.816E+02 0.375E-07 0.389E+02 -.791E+01 0.000E+00 -.145E+01 0.407E-03 -.614E-08 0.535E-03 0.737E+02 -.157E-05 0.374E+02 -.816E+02 -.375E-07 -.389E+02 0.791E+01 0.000E+00 0.145E+01 -.407E-03 0.614E-08 -.535E-03 0.313E+02 -.563E-06 -.941E+02 -.353E+02 0.456E-06 0.102E+03 0.404E+01 0.000E+00 -.746E+01 0.974E-04 0.223E-08 0.390E-03 -.313E+02 0.563E-06 0.941E+02 0.353E+02 -.456E-06 -.102E+03 -.404E+01 0.000E+00 0.746E+01 -.974E-04 -.223E-08 -.390E-03 -.533E+02 -.193E-06 -.392E+02 0.601E+02 0.357E-07 0.420E+02 -.679E+01 0.000E+00 -.280E+01 -.295E-03 0.239E-08 -.332E-03 0.533E+02 0.193E-06 0.392E+02 -.601E+02 -.357E-07 -.420E+02 0.679E+01 0.000E+00 0.280E+01 0.295E-03 -.239E-08 0.332E-03 0.481E+02 -.414E-08 -.901E+02 -.533E+02 0.150E-06 0.968E+02 0.519E+01 0.212E-21 -.667E+01 0.157E-03 0.451E-08 -.455E-03 -.481E+02 0.414E-08 0.901E+02 0.533E+02 -.150E-06 -.968E+02 -.519E+01 -.212E-21 0.667E+01 -.157E-03 -.451E-08 0.455E-03 -.359E+02 0.270E+02 -.491E+02 0.402E+02 -.289E+02 0.543E+02 -.437E+01 0.189E+01 -.518E+01 -.188E-04 -.126E-03 -.138E-03 0.359E+02 0.270E+02 0.491E+02 -.402E+02 -.289E+02 -.543E+02 0.437E+01 0.189E+01 0.518E+01 0.188E-04 -.126E-03 0.138E-03 0.359E+02 -.270E+02 0.491E+02 -.402E+02 0.289E+02 -.543E+02 0.437E+01 -.189E+01 0.518E+01 0.188E-04 0.126E-03 0.138E-03 -.359E+02 -.270E+02 -.491E+02 0.402E+02 0.289E+02 0.543E+02 -.437E+01 -.189E+01 -.518E+01 -.188E-04 0.126E-03 -.138E-03 0.416E+02 0.656E+02 0.188E+02 -.458E+02 -.717E+02 -.205E+02 0.418E+01 0.615E+01 0.178E+01 0.965E-04 -.167E-03 -.672E-04 -.416E+02 0.656E+02 -.188E+02 0.458E+02 -.717E+02 0.205E+02 -.418E+01 0.615E+01 -.178E+01 -.965E-04 -.167E-03 0.672E-04 -.416E+02 -.656E+02 -.188E+02 0.458E+02 0.717E+02 0.205E+02 -.418E+01 -.615E+01 -.178E+01 -.965E-04 0.167E-03 0.672E-04 0.416E+02 -.656E+02 0.188E+02 -.458E+02 0.717E+02 -.205E+02 0.418E+01 -.615E+01 0.178E+01 0.965E-04 0.167E-03 -.672E-04 -.630E+02 -.189E+02 0.459E+02 0.700E+02 0.187E+02 -.493E+02 -.699E+01 0.274E+00 0.346E+01 -.704E-04 0.293E-03 0.814E-04 0.630E+02 -.189E+02 -.459E+02 -.700E+02 0.187E+02 0.493E+02 0.699E+01 0.274E+00 -.346E+01 0.704E-04 0.293E-03 -.814E-04 0.630E+02 0.189E+02 -.459E+02 -.700E+02 -.187E+02 0.493E+02 0.699E+01 -.274E+00 -.346E+01 0.704E-04 -.293E-03 -.814E-04 -.630E+02 0.189E+02 0.459E+02 0.700E+02 -.187E+02 -.493E+02 -.699E+01 -.274E+00 0.346E+01 -.704E-04 -.293E-03 0.814E-04 -.176E+02 -.454E+02 -.242E+02 0.187E+02 0.489E+02 0.311E+02 -.113E+01 -.354E+01 -.692E+01 -.258E-04 0.367E-03 0.214E-03 0.176E+02 -.454E+02 0.242E+02 -.187E+02 0.489E+02 -.311E+02 0.113E+01 -.354E+01 0.692E+01 0.258E-04 0.367E-03 -.214E-03 0.176E+02 0.454E+02 0.242E+02 -.187E+02 -.489E+02 -.311E+02 0.113E+01 0.354E+01 0.692E+01 0.258E-04 -.367E-03 -.214E-03 -.176E+02 0.454E+02 -.242E+02 0.187E+02 -.489E+02 0.311E+02 -.113E+01 0.354E+01 -.692E+01 -.258E-04 -.367E-03 0.214E-03 -.523E+02 0.258E+02 0.659E+02 0.579E+02 -.260E+02 -.721E+02 -.554E+01 0.191E+00 0.629E+01 0.567E-04 -.226E-03 -.251E-04 0.523E+02 0.258E+02 -.659E+02 -.579E+02 -.260E+02 0.721E+02 0.554E+01 0.191E+00 -.629E+01 -.567E-04 -.226E-03 0.251E-04 0.523E+02 -.258E+02 -.659E+02 -.579E+02 0.260E+02 0.721E+02 0.554E+01 -.191E+00 -.629E+01 -.567E-04 0.226E-03 0.251E-04 -.523E+02 -.258E+02 0.659E+02 0.579E+02 0.260E+02 -.721E+02 -.554E+01 -.191E+00 0.629E+01 0.567E-04 0.226E-03 -.251E-04 -.325E+02 0.508E+02 -.234E+02 0.354E+02 -.548E+02 0.297E+02 -.286E+01 0.408E+01 -.627E+01 0.204E-03 -.182E-06 -.559E-03 0.325E+02 0.508E+02 0.234E+02 -.354E+02 -.548E+02 -.297E+02 0.286E+01 0.408E+01 0.627E+01 -.204E-03 -.183E-06 0.559E-03 0.325E+02 -.508E+02 0.234E+02 -.354E+02 0.548E+02 -.297E+02 0.286E+01 -.408E+01 0.627E+01 -.204E-03 0.182E-06 0.559E-03 -.325E+02 -.508E+02 -.234E+02 0.354E+02 0.548E+02 0.297E+02 -.286E+01 -.408E+01 -.627E+01 0.204E-03 0.183E-06 -.559E-03 -.257E+01 0.802E+02 -.308E+01 0.327E+01 -.879E+02 0.248E+01 -.732E+00 0.767E+01 0.581E+00 0.148E-03 0.189E-04 0.179E-03 0.257E+01 0.802E+02 0.308E+01 -.327E+01 -.879E+02 -.248E+01 0.732E+00 0.767E+01 -.581E+00 -.148E-03 0.189E-04 -.179E-03 0.257E+01 -.802E+02 0.308E+01 -.327E+01 0.879E+02 -.248E+01 0.732E+00 -.767E+01 -.581E+00 -.148E-03 -.189E-04 -.179E-03 -.257E+01 -.802E+02 -.308E+01 0.327E+01 0.879E+02 0.248E+01 -.732E+00 -.767E+01 0.581E+00 0.148E-03 -.189E-04 0.179E-03 0.467E+02 -.103E+02 0.216E+02 -.535E+02 0.121E+02 -.255E+02 0.677E+01 -.179E+01 0.385E+01 0.302E-03 -.325E-04 0.114E-03 -.467E+02 -.103E+02 -.216E+02 0.535E+02 0.121E+02 0.255E+02 -.677E+01 -.179E+01 -.385E+01 -.302E-03 -.325E-04 -.114E-03 -.467E+02 0.103E+02 -.216E+02 0.535E+02 -.121E+02 0.255E+02 -.677E+01 0.179E+01 -.385E+01 -.302E-03 0.325E-04 -.114E-03 0.467E+02 0.103E+02 0.216E+02 -.535E+02 -.121E+02 -.255E+02 0.677E+01 0.179E+01 0.385E+01 0.302E-03 0.325E-04 0.114E-03 -.597E+02 -.655E-06 0.157E+02 0.668E+02 -.130E-05 -.182E+02 -.708E+01 -.847E-21 0.246E+01 -.191E-03 0.546E-08 -.993E-04 0.597E+02 0.655E-06 -.157E+02 -.668E+02 0.130E-05 0.182E+02 0.708E+01 0.847E-21 -.246E+01 0.191E-03 -.546E-08 0.993E-04 0.131E+02 0.815E-07 -.803E+02 -.135E+02 -.121E-06 0.885E+02 0.411E+00 0.000E+00 -.815E+01 -.484E-04 0.270E-08 0.259E-03 -.131E+02 -.815E-07 0.803E+02 0.135E+02 0.121E-06 -.885E+02 -.411E+00 0.000E+00 0.815E+01 0.484E-04 -.270E-08 -.259E-03 ----------------------------------------------------------------------------------------------- -.176E-09 -.102E-09 -.421E-09 -.414E-12 -.528E-12 0.256E-12 0.222E-13 0.000E+00 0.000E+00 0.378E-10 0.318E-10 0.642E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43587 -0.00000 3.86924 0.008319 -0.000000 0.000283 5.55625 -0.00000 5.50802 -0.008319 -0.000000 -0.000283 2.94444 -0.00000 8.91663 -0.002471 -0.000000 0.002799 16.04768 -0.00000 0.46063 0.002471 -0.000000 -0.002799 23.02462 4.94039 7.81460 0.001678 0.000038 -0.002254 15.87977 4.94039 1.35424 -0.001678 0.000038 0.002254 5.92363 3.09609 1.45845 -0.001678 -0.000038 0.002254 13.06849 3.09609 7.91881 0.001678 -0.000038 -0.002254 9.49606 -0.00000 4.68863 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.51799 4.01824 4.74074 -0.000000 -0.000000 -0.000000 14.47413 4.01824 4.63653 -0.000000 -0.000000 -0.000000 19.71861 4.02063 2.15300 -0.008281 -0.005579 -0.010670 19.18578 4.02063 7.01584 0.008281 -0.005579 0.010670 9.22965 4.01585 7.12005 0.008281 0.005579 0.010670 9.76247 4.01585 2.25721 -0.008281 0.005579 -0.010670 21.34607 5.28241 4.73334 -0.008743 -0.018652 -0.002987 17.55832 5.28241 4.43550 0.008743 -0.018652 0.002987 7.60218 2.75406 4.53971 0.008743 0.018652 0.002987 11.38994 2.75406 4.83755 -0.008743 0.018652 -0.002987 17.06009 2.75558 9.27838 0.010965 -0.009007 -0.005774 21.84430 2.75558 -0.10954 -0.010965 -0.009007 0.005774 11.88817 5.28090 -0.00533 -0.010965 0.009007 0.005774 7.10395 5.28090 9.38259 0.010965 0.009007 -0.005774 3.89594 -0.00000 2.58339 0.001805 -0.000000 -0.002362 15.09618 -0.00000 6.79387 -0.001805 -0.000000 0.002362 2.27562 -0.00000 5.83352 0.005768 -0.000000 0.000782 16.71650 -0.00000 3.54374 -0.005768 -0.000000 -0.000782 23.43451 6.24668 1.02547 0.004842 -0.003805 -0.004236 15.46989 6.24668 8.14337 -0.004842 -0.003805 0.004236 5.51375 1.78980 8.24758 -0.004842 0.003805 0.004236 13.47837 1.78980 1.12968 0.004842 0.003805 -0.004236 20.45829 3.86593 8.60410 -0.002680 -0.001367 -0.015132 18.44610 3.86593 0.56474 0.002680 -0.001367 0.015132 8.48996 4.17054 0.66895 0.002680 0.001367 0.015132 10.50216 4.17054 8.70831 -0.002680 0.001367 -0.015132 20.93299 4.17364 3.84401 0.004117 0.005504 -0.009805 17.97140 4.17364 5.32483 -0.004117 0.005504 0.009805 8.01527 3.86284 5.42904 -0.004117 -0.005504 0.009805 10.97685 3.86284 3.94822 0.004117 -0.005504 -0.009805 20.76850 5.09781 6.07894 0.001618 0.003239 0.024210 18.13589 5.09781 3.08991 -0.001618 0.003239 -0.024210 8.17976 2.93866 3.19412 -0.001618 -0.003239 -0.024210 10.81236 2.93866 6.18315 0.001618 -0.003239 0.024210 20.90255 6.59680 4.14610 -0.003363 0.008192 -0.008985 18.00184 6.59680 5.02274 0.003363 0.008192 0.008985 8.04571 1.43968 5.12695 0.003363 -0.008192 0.008985 10.94642 1.43968 4.25031 -0.003363 -0.008192 -0.008985 20.40842 1.45322 8.90489 0.009396 0.002996 -0.001849 18.49597 1.45322 0.26395 -0.009396 0.002996 0.001849 8.53983 6.58325 0.36816 -0.009396 -0.002996 0.001849 10.45229 6.58325 9.00910 0.009396 -0.002996 -0.001849 21.30894 2.95858 1.26907 -0.003533 0.004879 0.003188 17.59545 2.95858 7.89978 0.003533 0.004879 -0.003188 7.63931 5.07790 8.00399 0.003533 -0.004879 -0.003188 11.35281 5.07790 1.37328 -0.003533 -0.004879 0.003188 22.83333 5.35033 4.83121 0.011288 -0.001722 0.008898 16.07106 5.35033 4.33764 -0.011288 -0.001722 -0.008898 6.11493 2.68615 4.44185 -0.011288 0.001722 -0.008898 12.87719 2.68615 4.93542 0.011288 0.001722 0.008898 3.40246 2.70248 0.11902 0.002931 -0.000116 -0.009189 15.58966 2.70248 9.25824 -0.002931 -0.000116 0.009189 25.54580 5.33400 9.15403 -0.002931 0.000116 0.009189 13.35859 5.33400 0.01481 0.002931 0.000116 -0.009189 0.71700 -0.00000 1.94774 -0.000246 -0.000000 0.001765 18.27512 -0.00000 7.42952 0.000246 -0.000000 -0.001765 10.02147 -0.00000 6.65242 -0.004985 -0.000000 -0.007594 8.97065 -0.00000 2.72484 0.004985 -0.000000 0.007594 3.66955 2.74830 6.13923 0.006738 -0.015073 0.016391 15.32257 2.74830 3.23803 -0.006738 -0.015073 -0.016391 25.27870 5.28818 3.13382 -0.006738 0.015073 -0.016391 13.62569 5.28818 6.03502 0.006738 0.015073 0.016391 20.44336 5.84725 1.50448 0.002484 -0.002724 0.002853 18.46104 5.84725 7.66436 -0.002484 -0.002724 -0.002853 8.50490 2.18922 7.76857 -0.002484 0.002724 -0.002853 10.48722 2.18922 1.60869 0.002484 0.002724 0.002853 19.86776 2.21055 6.23509 0.012729 0.013168 -0.012980 19.03663 2.21055 2.93375 -0.012729 0.013168 0.012980 9.08050 5.82593 3.03796 -0.012729 -0.013168 0.012980 9.91162 5.82593 6.33930 0.012729 -0.013168 -0.012980 3.61081 2.99807 3.20750 0.015549 -0.000914 0.013846 15.38131 2.99807 6.16976 -0.015549 -0.000914 -0.013846 25.33744 5.03841 6.06555 -0.015549 0.000914 -0.013846 13.56695 5.03841 3.10329 0.015549 0.000914 0.013846 12.30621 -0.00000 7.91241 0.024317 -0.000000 0.013799 6.68591 -0.00000 1.46486 -0.024317 -0.000000 -0.013799 1.68048 -0.00000 2.14138 0.010470 -0.000000 0.002148 17.31164 -0.00000 7.23588 -0.010470 -0.000000 -0.002148 0.26593 -0.00000 2.80828 0.000759 -0.000000 -0.005184 18.72619 -0.00000 6.56898 -0.000759 -0.000000 0.005184 10.93960 -0.00000 7.04803 0.004936 -0.000000 -0.018692 8.05252 -0.00000 2.32923 -0.004936 -0.000000 0.018692 9.42900 -0.00000 7.42213 -0.009642 -0.000000 0.009685 9.56312 -0.00000 1.95513 0.009642 -0.000000 -0.009685 4.29009 2.45666 6.87621 -0.012803 0.001940 -0.019893 14.70203 2.45666 2.50105 0.012803 0.001940 0.019893 24.65817 5.57982 2.39684 0.012803 -0.001940 0.019893 14.24623 5.57982 6.77200 -0.012803 -0.001940 -0.019893 3.14029 1.93883 5.91698 0.002668 0.003960 0.001556 15.85183 1.93883 3.46029 -0.002668 0.003960 -0.001556 25.80797 6.09765 3.35608 -0.002668 -0.003960 -0.001556 13.09642 6.09765 5.81277 0.002668 -0.003960 0.001556 21.34109 5.81548 1.08869 -0.008678 0.001587 -0.002129 17.56330 5.81548 8.08015 0.008678 0.001587 0.002129 7.60716 2.22100 8.18436 0.008678 -0.001587 0.002129 11.38496 2.22100 1.19290 -0.008678 -0.001587 -0.002129 20.60814 6.28917 2.37324 0.002935 -0.000084 -0.010490 18.29625 6.28917 6.79560 -0.002935 -0.000084 0.010490 8.34012 1.74731 6.89981 -0.002935 0.000084 0.010490 10.65200 1.74731 2.47745 0.002935 0.000084 -0.010490 20.53038 2.18399 5.52014 -0.019621 0.005680 0.005706 18.37401 2.18399 3.64870 0.019621 0.005680 -0.005706 8.41787 5.85248 3.75291 0.019621 -0.005680 -0.005706 10.57425 5.85248 5.62435 -0.019621 -0.005680 0.005706 20.24360 1.70755 6.99536 -0.000268 0.001656 -0.008726 18.66080 1.70755 2.17349 0.000268 0.001656 0.008726 8.70466 6.32893 2.27770 0.000268 -0.001656 0.008726 10.28746 6.32893 7.09957 -0.000268 -0.001656 -0.008726 3.69581 2.01545 3.12716 0.001022 -0.004433 0.000039 15.29631 2.01545 6.25010 -0.001022 -0.004433 -0.000039 25.25245 6.02103 6.14589 -0.001022 0.004433 -0.000039 13.65194 6.02103 3.02295 0.001022 0.004433 0.000039 22.68480 3.20655 2.52227 -0.014580 0.009709 -0.009902 16.21959 3.20655 6.64657 0.014580 0.009709 0.009902 6.26345 4.82993 6.75078 0.014580 -0.009709 0.009902 12.72867 4.82993 2.62648 -0.014580 -0.009709 -0.009902 13.25317 -0.00000 7.61464 0.000325 -0.000000 -0.022243 5.73895 -0.00000 1.76262 -0.000325 -0.000000 0.022243 12.28439 -0.00000 8.89287 -0.011276 -0.000000 0.009896 6.70773 -0.00000 0.48439 0.011276 -0.000000 -0.009896 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8560594225 eV energy without entropy= -689.8560594225 energy(sigma->0) = -689.85605942 d Force = 0.1457596E-03[ 0.449E-04, 0.247E-03] d Energy = 0.1747325E-03-0.290E-04 d Force =-0.3811906E+00[-0.382E+00,-0.380E+00] d Ewald = 0.9747973E-02-0.391E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7581011E-03 (-0.6088699E-02) number of electron 560.0000000 magnetization augmentation part 35.0815351 magnetization free energy = -0.677554822595E+03 energy without entropy= -0.677554822595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1113216E-03 (-0.1392962E-03) number of electron 560.0000000 magnetization augmentation part 35.0833524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9329 0.9329 free energy = -0.677554933917E+03 energy without entropy= -0.677554933917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.9354582E-05 (-0.2771976E-05) number of electron 560.0000000 magnetization augmentation part 35.0833524 magnetization free energy = -0.677554924562E+03 energy without entropy= -0.677554924562E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5379 2 -35.5379 3 -35.1514 4 -35.1514 5 -35.0878 6 -35.0878 7 -35.0878 8 -35.0878 9 -39.1786 10 -39.2066 11 -39.0914 12 -39.0914 13 -39.0774 14 -39.0774 15 -39.0774 16 -39.0774 17 -95.1623 18 -95.1623 19 -95.1623 20 -95.1623 21 -94.8657 22 -94.8657 23 -94.8657 24 -94.8657 25 -93.8924 26 -93.8924 27 -93.3527 28 -93.3527 29 -93.2628 30 -93.2628 31 -93.2628 32 -93.2628 33 -74.4320 34 -74.4320 35 -74.4320 36 -74.4320 37 -74.6577 38 -74.6577 39 -74.6577 40 -74.6577 41 -74.6446 42 -74.6446 43 -74.6446 44 -74.6446 45 -74.8468 46 -74.8468 47 -74.8468 48 -74.8468 49 -74.5974 50 -74.5974 51 -74.5974 52 -74.5974 53 -74.5262 54 -74.5262 55 -74.5262 56 -74.5262 57 -74.7336 58 -74.7336 59 -74.7336 60 -74.7336 61 -74.1946 62 -74.1946 63 -74.1946 64 -74.1946 65 -75.2499 66 -75.2499 67 -74.9259 68 -74.9259 69 -75.1340 70 -75.1340 71 -75.1340 72 -75.1340 73 -74.8721 74 -74.8721 75 -74.8721 76 -74.8721 77 -75.3771 78 -75.3771 79 -75.3771 80 -75.3771 81 -75.1607 82 -75.1607 83 -75.1607 84 -75.1607 85 -75.1186 86 -75.1186 87 -38.7736 88 -38.7736 89 -39.1586 90 -39.1586 91 -38.0677 92 -38.0677 93 -39.0046 94 -39.0046 95 -38.2782 96 -38.2782 97 -38.2782 98 -38.2782 99 -38.5958 100 -38.5958 101 -38.5958 102 -38.5958 103 -38.2521 104 -38.2521 105 -38.2521 106 -38.2521 107 -38.5169 108 -38.5169 109 -38.5169 110 -38.5169 111 -39.1290 112 -39.1290 113 -39.1290 114 -39.1290 115 -38.8373 116 -38.8373 117 -38.8373 118 -38.8373 119 -38.6426 120 -38.6426 121 -38.6426 122 -38.6426 123 -38.5064 124 -38.5064 125 -38.5064 126 -38.5064 127 -38.6195 128 -38.6195 129 -38.7927 130 -38.7927 E-fermi : -0.1664 XC(G=0): -8.5163 alpha+bet : -7.6886 Fermi energy: -0.1663918433 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2540 2.00000 2 -28.2540 2.00000 3 -27.8858 2.00000 4 -27.8857 2.00000 5 -27.8165 2.00000 6 -27.8165 2.00000 7 -27.8106 2.00000 8 -27.8105 2.00000 9 -23.5846 2.00000 10 -23.5760 2.00000 11 -23.5183 2.00000 12 -23.5154 2.00000 13 -23.2663 2.00000 14 -23.2608 2.00000 15 -23.2069 2.00000 16 -23.2025 2.00000 17 -20.1368 2.00000 18 -20.1107 2.00000 19 -20.0783 2.00000 20 -20.0527 2.00000 21 -19.9704 2.00000 22 -19.9507 2.00000 23 -19.9271 2.00000 24 -19.9231 2.00000 25 -19.8909 2.00000 26 -19.8704 2.00000 27 -19.8303 2.00000 28 -19.8284 2.00000 29 -19.7418 2.00000 30 -19.7383 2.00000 31 -19.7120 2.00000 32 -19.6990 2.00000 33 -19.6973 2.00000 34 -19.6864 2.00000 35 -19.6745 2.00000 36 -19.6588 2.00000 37 -19.4448 2.00000 38 -19.4161 2.00000 39 -19.3999 2.00000 40 -19.3948 2.00000 41 -19.3469 2.00000 42 -19.3448 2.00000 43 -19.3229 2.00000 44 -19.3191 2.00000 45 -19.3020 2.00000 46 -19.2991 2.00000 47 -19.2550 2.00000 48 -19.2449 2.00000 49 -19.2213 2.00000 50 -19.1826 2.00000 51 -19.1120 2.00000 52 -19.0915 2.00000 53 -19.0864 2.00000 54 -19.0746 2.00000 55 -19.0298 2.00000 56 -19.0281 2.00000 57 -19.0273 2.00000 58 -19.0112 2.00000 59 -18.9753 2.00000 60 -18.9547 2.00000 61 -18.9187 2.00000 62 -18.8945 2.00000 63 -13.5417 2.00000 64 -13.5405 2.00000 65 -13.0104 2.00000 66 -13.0055 2.00000 67 -12.9334 2.00000 68 -12.9313 2.00000 69 -12.8754 2.00000 70 -12.8726 2.00000 71 -11.7546 2.00000 72 -11.7533 2.00000 73 -11.7532 2.00000 74 -11.7528 2.00000 75 -11.7284 2.00000 76 -11.7283 2.00000 77 -11.4223 2.00000 78 -11.4160 2.00000 79 -11.3995 2.00000 80 -11.3943 2.00000 81 -11.3872 2.00000 82 -11.3869 2.00000 83 -11.3785 2.00000 84 -11.3737 2.00000 85 -11.3557 2.00000 86 -11.3550 2.00000 87 -11.3298 2.00000 88 -11.3253 2.00000 89 -11.3033 2.00000 90 -11.3005 2.00000 91 -11.3005 2.00000 92 -11.2979 2.00000 93 -11.2892 2.00000 94 -11.2865 2.00000 95 -9.6246 2.00000 96 -9.4559 2.00000 97 -9.4160 2.00000 98 -9.2522 2.00000 99 -9.2496 2.00000 100 -9.0168 2.00000 101 -9.0074 2.00000 102 -8.8586 2.00000 103 -8.1820 2.00000 104 -8.0510 2.00000 105 -7.9724 2.00000 106 -7.8976 2.00000 107 -7.8947 2.00000 108 -7.8662 2.00000 109 -7.8164 2.00000 110 -7.7901 2.00000 111 -7.7830 2.00000 112 -7.6919 2.00000 113 -7.6753 2.00000 114 -7.6491 2.00000 115 -7.6331 2.00000 116 -7.6217 2.00000 117 -7.5646 2.00000 118 -7.5368 2.00000 119 -7.4938 2.00000 120 -7.4874 2.00000 121 -7.4258 2.00000 122 -7.3443 2.00000 123 -7.3415 2.00000 124 -7.2370 2.00000 125 -7.1529 2.00000 126 -7.1524 2.00000 127 -7.1217 2.00000 128 -7.0374 2.00000 129 -6.9427 2.00000 130 -6.8975 2.00000 131 -6.8081 2.00000 132 -6.8028 2.00000 133 -6.7680 2.00000 134 -6.7445 2.00000 135 -6.6985 2.00000 136 -6.6660 2.00000 137 -6.5465 2.00000 138 -6.5387 2.00000 139 -6.5384 2.00000 140 -6.4179 2.00000 141 -6.3958 2.00000 142 -6.3885 2.00000 143 -6.2701 2.00000 144 -6.2628 2.00000 145 -6.1035 2.00000 146 -6.0994 2.00000 147 -5.9143 2.00000 148 -5.8745 2.00000 149 -5.5357 2.00000 150 -5.5001 2.00000 151 -5.3643 2.00000 152 -5.3455 2.00000 153 -5.1358 2.00000 154 -5.0719 2.00000 155 -5.0676 2.00000 156 -5.0185 2.00000 157 -5.0062 2.00000 158 -4.8498 2.00000 159 -4.7555 2.00000 160 -4.7391 2.00000 161 -4.7366 2.00000 162 -4.6338 2.00000 163 -4.6140 2.00000 164 -4.5787 2.00000 165 -4.5112 2.00000 166 -4.4846 2.00000 167 -4.3280 2.00000 168 -4.3126 2.00000 169 -3.9795 2.00000 170 -3.8865 2.00000 171 -3.8542 2.00000 172 -3.8235 2.00000 173 -3.7848 2.00000 174 -3.7597 2.00000 175 -3.6834 2.00000 176 -3.6562 2.00000 177 -3.6352 2.00000 178 -3.6016 2.00000 179 -3.5667 2.00000 180 -3.5167 2.00000 181 -3.4258 2.00000 182 -3.4102 2.00000 183 -3.4060 2.00000 184 -3.4016 2.00000 185 -3.3658 2.00000 186 -3.3447 2.00000 187 -3.3244 2.00000 188 -3.2909 2.00000 189 -3.2825 2.00000 190 -3.2587 2.00000 191 -3.2074 2.00000 192 -3.1592 2.00000 193 -3.1419 2.00000 194 -3.1221 2.00000 195 -3.0797 2.00000 196 -3.0097 2.00000 197 -2.9920 2.00000 198 -2.9895 2.00000 199 -2.9644 2.00000 200 -2.9131 2.00000 201 -2.8962 2.00000 202 -2.8295 2.00000 203 -2.7610 2.00000 204 -2.7570 2.00000 205 -2.7448 2.00000 206 -2.7084 2.00000 207 -2.6952 2.00000 208 -2.6828 2.00000 209 -2.5645 2.00000 210 -2.5487 2.00000 211 -2.4670 2.00000 212 -2.4402 2.00000 213 -2.4297 2.00000 214 -2.4236 2.00000 215 -2.3740 2.00000 216 -2.3576 2.00000 217 -2.3494 2.00000 218 -2.2838 2.00000 219 -2.2676 2.00000 220 -2.1957 2.00000 221 -2.1186 2.00000 222 -2.1022 2.00000 223 -2.0991 2.00000 224 -1.9712 2.00000 225 -1.9695 2.00000 226 -1.9544 2.00000 227 -1.9328 2.00000 228 -1.9262 2.00000 229 -1.7173 2.00000 230 -1.7112 2.00000 231 -1.7093 2.00000 232 -1.6871 2.00000 233 -1.6544 2.00000 234 -1.6498 2.00000 235 -1.6024 2.00000 236 -1.5610 2.00000 237 -1.4600 2.00000 238 -1.4579 2.00000 239 -1.4563 2.00000 240 -1.3841 2.00000 241 -1.3508 2.00000 242 -1.3417 2.00000 243 -1.3337 2.00000 244 -1.3300 2.00000 245 -1.2941 2.00000 246 -1.2513 2.00000 247 -1.2503 2.00000 248 -1.2292 2.00000 249 -1.2244 2.00000 250 -1.2045 2.00000 251 -1.1657 2.00000 252 -1.1366 2.00000 253 -1.1222 2.00000 254 -1.1076 2.00000 255 -1.0992 2.00000 256 -1.0883 2.00000 257 -1.0702 2.00000 258 -1.0602 2.00000 259 -1.0366 2.00000 260 -1.0325 2.00000 261 -1.0146 2.00000 262 -1.0115 2.00000 263 -1.0113 2.00000 264 -1.0023 2.00000 265 -0.9928 2.00000 266 -0.9775 2.00000 267 -0.9296 2.00000 268 -0.9205 2.00000 269 -0.8967 2.00000 270 -0.8732 2.00000 271 -0.8340 2.00000 272 -0.8339 2.00000 273 -0.8282 2.00000 274 -0.8014 2.00000 275 -0.7250 2.00000 276 -0.7196 2.00000 277 -0.7192 2.00000 278 -0.7152 2.00000 279 -0.5251 2.00000 280 -0.5140 2.00000 281 4.4169 0.00000 282 5.5489 0.00000 283 5.7260 0.00000 284 6.0317 0.00000 285 6.1463 0.00000 286 6.3141 0.00000 287 6.3761 0.00000 288 6.4429 0.00000 289 6.5874 0.00000 290 6.6721 0.00000 291 6.7965 0.00000 292 6.8789 0.00000 293 6.9488 0.00000 294 6.9679 0.00000 295 7.1108 0.00000 296 7.1415 0.00000 297 7.1614 0.00000 298 7.2106 0.00000 299 7.3751 0.00000 300 7.4318 0.00000 301 7.4471 0.00000 302 7.4537 0.00000 303 7.5377 0.00000 304 7.5384 0.00000 305 7.5553 0.00000 306 7.5915 0.00000 307 7.5944 0.00000 308 7.6852 0.00000 309 7.7304 0.00000 310 7.7476 0.00000 311 7.7911 0.00000 312 7.7915 0.00000 313 7.8045 0.00000 314 7.8966 0.00000 315 7.8997 0.00000 316 7.9009 0.00000 317 7.9576 0.00000 318 7.9618 0.00000 319 7.9929 0.00000 320 8.0246 0.00000 321 8.0392 0.00000 322 8.0819 0.00000 323 8.1111 0.00000 324 8.1810 0.00000 325 8.2209 0.00000 326 8.2245 0.00000 327 8.2313 0.00000 328 8.2485 0.00000 329 8.3290 0.00000 330 8.3634 0.00000 331 8.4102 0.00000 332 8.4542 0.00000 333 8.4580 0.00000 334 8.4736 0.00000 335 8.4918 0.00000 336 8.5434 0.00000 337 8.5589 0.00000 338 8.5716 0.00000 339 8.6676 0.00000 340 8.6916 0.00000 341 8.6950 0.00000 342 8.7241 0.00000 343 8.7332 0.00000 344 8.7562 0.00000 345 8.7877 0.00000 346 8.8190 0.00000 347 8.8572 0.00000 348 8.8982 0.00000 349 8.9152 0.00000 350 8.9987 0.00000 351 8.9987 0.00000 352 9.0078 0.00000 k-point 2 : 0.5000 -0.0000 -0.0000 band No. band energies occupation 1 -28.2540 2.00000 2 -28.2540 2.00000 3 -27.8858 2.00000 4 -27.8858 2.00000 5 -27.8165 2.00000 6 -27.8165 2.00000 7 -27.8105 2.00000 8 -27.8105 2.00000 9 -23.5839 2.00000 10 -23.5767 2.00000 11 -23.5190 2.00000 12 -23.5146 2.00000 13 -23.2667 2.00000 14 -23.2604 2.00000 15 -23.2065 2.00000 16 -23.2029 2.00000 17 -20.1367 2.00000 18 -20.1102 2.00000 19 -20.0785 2.00000 20 -20.0536 2.00000 21 -19.9689 2.00000 22 -19.9497 2.00000 23 -19.9265 2.00000 24 -19.9249 2.00000 25 -19.8913 2.00000 26 -19.8704 2.00000 27 -19.8301 2.00000 28 -19.8293 2.00000 29 -19.7402 2.00000 30 -19.7397 2.00000 31 -19.7153 2.00000 32 -19.6994 2.00000 33 -19.6930 2.00000 34 -19.6835 2.00000 35 -19.6786 2.00000 36 -19.6581 2.00000 37 -19.4428 2.00000 38 -19.4163 2.00000 39 -19.4017 2.00000 40 -19.3955 2.00000 41 -19.3509 2.00000 42 -19.3413 2.00000 43 -19.3218 2.00000 44 -19.3204 2.00000 45 -19.3020 2.00000 46 -19.2968 2.00000 47 -19.2617 2.00000 48 -19.2411 2.00000 49 -19.2147 2.00000 50 -19.1875 2.00000 51 -19.1112 2.00000 52 -19.0916 2.00000 53 -19.0863 2.00000 54 -19.0754 2.00000 55 -19.0297 2.00000 56 -19.0285 2.00000 57 -19.0275 2.00000 58 -19.0105 2.00000 59 -18.9754 2.00000 60 -18.9545 2.00000 61 -18.9187 2.00000 62 -18.8946 2.00000 63 -13.5411 2.00000 64 -13.5411 2.00000 65 -13.0082 2.00000 66 -13.0077 2.00000 67 -12.9326 2.00000 68 -12.9323 2.00000 69 -12.8740 2.00000 70 -12.8736 2.00000 71 -11.7541 2.00000 72 -11.7538 2.00000 73 -11.7532 2.00000 74 -11.7530 2.00000 75 -11.7284 2.00000 76 -11.7283 2.00000 77 -11.4199 2.00000 78 -11.4198 2.00000 79 -11.3973 2.00000 80 -11.3972 2.00000 81 -11.3846 2.00000 82 -11.3841 2.00000 83 -11.3787 2.00000 84 -11.3779 2.00000 85 -11.3550 2.00000 86 -11.3550 2.00000 87 -11.3274 2.00000 88 -11.3274 2.00000 89 -11.3021 2.00000 90 -11.3016 2.00000 91 -11.2998 2.00000 92 -11.2996 2.00000 93 -11.2876 2.00000 94 -11.2876 2.00000 95 -9.6140 2.00000 96 -9.4826 2.00000 97 -9.4028 2.00000 98 -9.2833 2.00000 99 -9.1922 2.00000 100 -9.0660 2.00000 101 -8.9791 2.00000 102 -8.8627 2.00000 103 -8.1733 2.00000 104 -8.0528 2.00000 105 -8.0028 2.00000 106 -7.8944 2.00000 107 -7.8774 2.00000 108 -7.8630 2.00000 109 -7.8101 2.00000 110 -7.8083 2.00000 111 -7.7411 2.00000 112 -7.7390 2.00000 113 -7.6571 2.00000 114 -7.6488 2.00000 115 -7.6150 2.00000 116 -7.6067 2.00000 117 -7.5666 2.00000 118 -7.5631 2.00000 119 -7.4915 2.00000 120 -7.4828 2.00000 121 -7.4159 2.00000 122 -7.3582 2.00000 123 -7.3083 2.00000 124 -7.2505 2.00000 125 -7.1698 2.00000 126 -7.1477 2.00000 127 -7.1259 2.00000 128 -7.1186 2.00000 129 -6.8897 2.00000 130 -6.8703 2.00000 131 -6.8303 2.00000 132 -6.8023 2.00000 133 -6.7612 2.00000 134 -6.7113 2.00000 135 -6.6985 2.00000 136 -6.6633 2.00000 137 -6.5887 2.00000 138 -6.5451 2.00000 139 -6.5230 2.00000 140 -6.4142 2.00000 141 -6.4037 2.00000 142 -6.3864 2.00000 143 -6.2664 2.00000 144 -6.2642 2.00000 145 -6.1100 2.00000 146 -6.0910 2.00000 147 -5.9066 2.00000 148 -5.8827 2.00000 149 -5.5245 2.00000 150 -5.5076 2.00000 151 -5.3840 2.00000 152 -5.3422 2.00000 153 -5.1107 2.00000 154 -5.0970 2.00000 155 -5.0655 2.00000 156 -5.0159 2.00000 157 -4.9400 2.00000 158 -4.9068 2.00000 159 -4.7604 2.00000 160 -4.7540 2.00000 161 -4.6736 2.00000 162 -4.6525 2.00000 163 -4.6085 2.00000 164 -4.5918 2.00000 165 -4.5117 2.00000 166 -4.5022 2.00000 167 -4.3356 2.00000 168 -4.3090 2.00000 169 -3.9896 2.00000 170 -3.8995 2.00000 171 -3.8347 2.00000 172 -3.8200 2.00000 173 -3.7808 2.00000 174 -3.7568 2.00000 175 -3.6988 2.00000 176 -3.6904 2.00000 177 -3.6020 2.00000 178 -3.5978 2.00000 179 -3.5725 2.00000 180 -3.5365 2.00000 181 -3.4172 2.00000 182 -3.4164 2.00000 183 -3.3935 2.00000 184 -3.3867 2.00000 185 -3.3467 2.00000 186 -3.3439 2.00000 187 -3.3232 2.00000 188 -3.3150 2.00000 189 -3.2742 2.00000 190 -3.2569 2.00000 191 -3.2159 2.00000 192 -3.1435 2.00000 193 -3.1346 2.00000 194 -3.1101 2.00000 195 -3.0811 2.00000 196 -3.0417 2.00000 197 -3.0390 2.00000 198 -2.9868 2.00000 199 -2.9452 2.00000 200 -2.8889 2.00000 201 -2.8649 2.00000 202 -2.8530 2.00000 203 -2.7510 2.00000 204 -2.7510 2.00000 205 -2.7286 2.00000 206 -2.7132 2.00000 207 -2.7033 2.00000 208 -2.6875 2.00000 209 -2.5739 2.00000 210 -2.5418 2.00000 211 -2.4572 2.00000 212 -2.4546 2.00000 213 -2.4088 2.00000 214 -2.4078 2.00000 215 -2.3688 2.00000 216 -2.3640 2.00000 217 -2.3607 2.00000 218 -2.3207 2.00000 219 -2.2736 2.00000 220 -2.1749 2.00000 221 -2.1184 2.00000 222 -2.1063 2.00000 223 -2.0893 2.00000 224 -1.9794 2.00000 225 -1.9744 2.00000 226 -1.9456 2.00000 227 -1.9455 2.00000 228 -1.9284 2.00000 229 -1.7117 2.00000 230 -1.7092 2.00000 231 -1.6978 2.00000 232 -1.6785 2.00000 233 -1.6715 2.00000 234 -1.6298 2.00000 235 -1.5849 2.00000 236 -1.5820 2.00000 237 -1.4760 2.00000 238 -1.4758 2.00000 239 -1.4378 2.00000 240 -1.3733 2.00000 241 -1.3731 2.00000 242 -1.3470 2.00000 243 -1.3193 2.00000 244 -1.3159 2.00000 245 -1.2888 2.00000 246 -1.2646 2.00000 247 -1.2547 2.00000 248 -1.2430 2.00000 249 -1.2189 2.00000 250 -1.1878 2.00000 251 -1.1752 2.00000 252 -1.1371 2.00000 253 -1.1309 2.00000 254 -1.1296 2.00000 255 -1.0997 2.00000 256 -1.0903 2.00000 257 -1.0847 2.00000 258 -1.0432 2.00000 259 -1.0371 2.00000 260 -1.0244 2.00000 261 -1.0160 2.00000 262 -1.0024 2.00000 263 -0.9953 2.00000 264 -0.9910 2.00000 265 -0.9688 2.00000 266 -0.9562 2.00000 267 -0.9448 2.00000 268 -0.9271 2.00000 269 -0.9111 2.00000 270 -0.8841 2.00000 271 -0.8646 2.00000 272 -0.8328 2.00000 273 -0.8308 2.00000 274 -0.7974 2.00000 275 -0.7398 2.00000 276 -0.7313 2.00000 277 -0.7196 2.00000 278 -0.6663 2.00000 279 -0.5342 2.00000 280 -0.5224 2.00000 281 4.7625 0.00000 282 4.9310 0.00000 283 5.8424 0.00000 284 5.9108 0.00000 285 6.1775 0.00000 286 6.3604 0.00000 287 6.3908 0.00000 288 6.5077 0.00000 289 6.6436 0.00000 290 6.7667 0.00000 291 6.8716 0.00000 292 6.9709 0.00000 293 7.0127 0.00000 294 7.0387 0.00000 295 7.0577 0.00000 296 7.1842 0.00000 297 7.1898 0.00000 298 7.2950 0.00000 299 7.3067 0.00000 300 7.3245 0.00000 301 7.3925 0.00000 302 7.4012 0.00000 303 7.5006 0.00000 304 7.5580 0.00000 305 7.5747 0.00000 306 7.6018 0.00000 307 7.6496 0.00000 308 7.6567 0.00000 309 7.6741 0.00000 310 7.7291 0.00000 311 7.7530 0.00000 312 7.7733 0.00000 313 7.7950 0.00000 314 7.8169 0.00000 315 7.8459 0.00000 316 7.8969 0.00000 317 7.9205 0.00000 318 7.9669 0.00000 319 8.0024 0.00000 320 8.0271 0.00000 321 8.0541 0.00000 322 8.1002 0.00000 323 8.1114 0.00000 324 8.1620 0.00000 325 8.2295 0.00000 326 8.2325 0.00000 327 8.2496 0.00000 328 8.2693 0.00000 329 8.3258 0.00000 330 8.3336 0.00000 331 8.3511 0.00000 332 8.4024 0.00000 333 8.4385 0.00000 334 8.4827 0.00000 335 8.5171 0.00000 336 8.5683 0.00000 337 8.5705 0.00000 338 8.6087 0.00000 339 8.6360 0.00000 340 8.7004 0.00000 341 8.7164 0.00000 342 8.7167 0.00000 343 8.7293 0.00000 344 8.7672 0.00000 345 8.7816 0.00000 346 8.8172 0.00000 347 8.8904 0.00000 348 8.9186 0.00000 349 8.9267 0.00000 350 8.9583 0.00000 351 8.9829 0.00000 352 9.0236 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2540 2.00000 2 -28.2540 2.00000 3 -27.8858 2.00000 4 -27.8857 2.00000 5 -27.8165 2.00000 6 -27.8164 2.00000 7 -27.8106 2.00000 8 -27.8105 2.00000 9 -23.5832 2.00000 10 -23.5775 2.00000 11 -23.5198 2.00000 12 -23.5138 2.00000 13 -23.2671 2.00000 14 -23.2599 2.00000 15 -23.2060 2.00000 16 -23.2034 2.00000 17 -20.1370 2.00000 18 -20.1104 2.00000 19 -20.0781 2.00000 20 -20.0530 2.00000 21 -19.9676 2.00000 22 -19.9504 2.00000 23 -19.9271 2.00000 24 -19.9253 2.00000 25 -19.8919 2.00000 26 -19.8697 2.00000 27 -19.8321 2.00000 28 -19.8281 2.00000 29 -19.7411 2.00000 30 -19.7383 2.00000 31 -19.7177 2.00000 32 -19.6989 2.00000 33 -19.6864 2.00000 34 -19.6858 2.00000 35 -19.6820 2.00000 36 -19.6571 2.00000 37 -19.4409 2.00000 38 -19.4165 2.00000 39 -19.4034 2.00000 40 -19.3959 2.00000 41 -19.3552 2.00000 42 -19.3379 2.00000 43 -19.3232 2.00000 44 -19.3181 2.00000 45 -19.3022 2.00000 46 -19.2952 2.00000 47 -19.2679 2.00000 48 -19.2342 2.00000 49 -19.2106 2.00000 50 -19.1931 2.00000 51 -19.1118 2.00000 52 -19.0913 2.00000 53 -19.0863 2.00000 54 -19.0752 2.00000 55 -19.0294 2.00000 56 -19.0292 2.00000 57 -19.0276 2.00000 58 -19.0097 2.00000 59 -18.9755 2.00000 60 -18.9544 2.00000 61 -18.9188 2.00000 62 -18.8948 2.00000 63 -13.5417 2.00000 64 -13.5405 2.00000 65 -13.0101 2.00000 66 -13.0059 2.00000 67 -12.9330 2.00000 68 -12.9315 2.00000 69 -12.8756 2.00000 70 -12.8721 2.00000 71 -11.7540 2.00000 72 -11.7538 2.00000 73 -11.7535 2.00000 74 -11.7530 2.00000 75 -11.7285 2.00000 76 -11.7282 2.00000 77 -11.4221 2.00000 78 -11.4163 2.00000 79 -11.3998 2.00000 80 -11.3939 2.00000 81 -11.3875 2.00000 82 -11.3867 2.00000 83 -11.3780 2.00000 84 -11.3747 2.00000 85 -11.3558 2.00000 86 -11.3553 2.00000 87 -11.3299 2.00000 88 -11.3251 2.00000 89 -11.3037 2.00000 90 -11.3012 2.00000 91 -11.2999 2.00000 92 -11.2975 2.00000 93 -11.2893 2.00000 94 -11.2865 2.00000 95 -9.6237 2.00000 96 -9.4512 2.00000 97 -9.4084 2.00000 98 -9.2654 2.00000 99 -9.2255 2.00000 100 -9.0505 2.00000 101 -9.0381 2.00000 102 -8.8145 2.00000 103 -8.1748 2.00000 104 -8.0583 2.00000 105 -7.9870 2.00000 106 -7.9124 2.00000 107 -7.8887 2.00000 108 -7.8614 2.00000 109 -7.8135 2.00000 110 -7.8009 2.00000 111 -7.7834 2.00000 112 -7.6597 2.00000 113 -7.6557 2.00000 114 -7.6557 2.00000 115 -7.6267 2.00000 116 -7.6178 2.00000 117 -7.5561 2.00000 118 -7.5494 2.00000 119 -7.4982 2.00000 120 -7.4655 2.00000 121 -7.4124 2.00000 122 -7.3843 2.00000 123 -7.3515 2.00000 124 -7.2552 2.00000 125 -7.1440 2.00000 126 -7.1409 2.00000 127 -7.1273 2.00000 128 -7.0568 2.00000 129 -6.9809 2.00000 130 -6.9054 2.00000 131 -6.7735 2.00000 132 -6.7710 2.00000 133 -6.7694 2.00000 134 -6.7135 2.00000 135 -6.6835 2.00000 136 -6.6760 2.00000 137 -6.5970 2.00000 138 -6.5495 2.00000 139 -6.5296 2.00000 140 -6.4078 2.00000 141 -6.4042 2.00000 142 -6.3794 2.00000 143 -6.2743 2.00000 144 -6.2590 2.00000 145 -6.1192 2.00000 146 -6.0800 2.00000 147 -5.8989 2.00000 148 -5.8909 2.00000 149 -5.5574 2.00000 150 -5.4563 2.00000 151 -5.4049 2.00000 152 -5.3391 2.00000 153 -5.1335 2.00000 154 -5.0975 2.00000 155 -5.0299 2.00000 156 -5.0198 2.00000 157 -4.9655 2.00000 158 -4.8594 2.00000 159 -4.8024 2.00000 160 -4.7462 2.00000 161 -4.6753 2.00000 162 -4.6477 2.00000 163 -4.6350 2.00000 164 -4.5496 2.00000 165 -4.5231 2.00000 166 -4.5097 2.00000 167 -4.3396 2.00000 168 -4.3067 2.00000 169 -4.0047 2.00000 170 -3.8793 2.00000 171 -3.8548 2.00000 172 -3.8156 2.00000 173 -3.7793 2.00000 174 -3.7735 2.00000 175 -3.6828 2.00000 176 -3.6543 2.00000 177 -3.6321 2.00000 178 -3.5872 2.00000 179 -3.5579 2.00000 180 -3.5532 2.00000 181 -3.4475 2.00000 182 -3.4185 2.00000 183 -3.3935 2.00000 184 -3.3847 2.00000 185 -3.3543 2.00000 186 -3.3322 2.00000 187 -3.3210 2.00000 188 -3.3057 2.00000 189 -3.2662 2.00000 190 -3.2494 2.00000 191 -3.2175 2.00000 192 -3.1745 2.00000 193 -3.1462 2.00000 194 -3.0962 2.00000 195 -3.0722 2.00000 196 -3.0337 2.00000 197 -3.0133 2.00000 198 -2.9675 2.00000 199 -2.9626 2.00000 200 -2.8834 2.00000 201 -2.8783 2.00000 202 -2.8242 2.00000 203 -2.7620 2.00000 204 -2.7519 2.00000 205 -2.7495 2.00000 206 -2.7137 2.00000 207 -2.7040 2.00000 208 -2.6734 2.00000 209 -2.5861 2.00000 210 -2.5354 2.00000 211 -2.4816 2.00000 212 -2.4467 2.00000 213 -2.4003 2.00000 214 -2.3953 2.00000 215 -2.3777 2.00000 216 -2.3720 2.00000 217 -2.3627 2.00000 218 -2.2691 2.00000 219 -2.2606 2.00000 220 -2.2111 2.00000 221 -2.1163 2.00000 222 -2.1025 2.00000 223 -2.0946 2.00000 224 -1.9857 2.00000 225 -1.9824 2.00000 226 -1.9687 2.00000 227 -1.9362 2.00000 228 -1.9250 2.00000 229 -1.7091 2.00000 230 -1.7035 2.00000 231 -1.7018 2.00000 232 -1.6805 2.00000 233 -1.6732 2.00000 234 -1.6289 2.00000 235 -1.5806 2.00000 236 -1.5785 2.00000 237 -1.4706 2.00000 238 -1.4697 2.00000 239 -1.4533 2.00000 240 -1.4000 2.00000 241 -1.3772 2.00000 242 -1.3316 2.00000 243 -1.3247 2.00000 244 -1.3243 2.00000 245 -1.2923 2.00000 246 -1.2758 2.00000 247 -1.2333 2.00000 248 -1.2245 2.00000 249 -1.2218 2.00000 250 -1.1886 2.00000 251 -1.1685 2.00000 252 -1.1473 2.00000 253 -1.1427 2.00000 254 -1.1155 2.00000 255 -1.0962 2.00000 256 -1.0699 2.00000 257 -1.0699 2.00000 258 -1.0640 2.00000 259 -1.0401 2.00000 260 -1.0398 2.00000 261 -1.0334 2.00000 262 -1.0216 2.00000 263 -0.9793 2.00000 264 -0.9756 2.00000 265 -0.9735 2.00000 266 -0.9498 2.00000 267 -0.9494 2.00000 268 -0.9093 2.00000 269 -0.8952 2.00000 270 -0.8827 2.00000 271 -0.8739 2.00000 272 -0.8509 2.00000 273 -0.8311 2.00000 274 -0.7983 2.00000 275 -0.7394 2.00000 276 -0.7334 2.00000 277 -0.7182 2.00000 278 -0.6758 2.00000 279 -0.5313 2.00000 280 -0.5145 2.00000 281 4.9493 0.00000 282 5.1237 0.00000 283 5.2083 0.00000 284 5.7219 0.00000 285 6.3000 0.00000 286 6.3796 0.00000 287 6.5944 0.00000 288 6.6629 0.00000 289 6.7329 0.00000 290 6.8492 0.00000 291 6.8609 0.00000 292 6.8824 0.00000 293 7.0070 0.00000 294 7.1129 0.00000 295 7.1322 0.00000 296 7.1383 0.00000 297 7.1706 0.00000 298 7.2498 0.00000 299 7.2596 0.00000 300 7.3086 0.00000 301 7.3621 0.00000 302 7.4950 0.00000 303 7.5231 0.00000 304 7.5395 0.00000 305 7.5996 0.00000 306 7.6167 0.00000 307 7.6388 0.00000 308 7.6743 0.00000 309 7.6876 0.00000 310 7.6923 0.00000 311 7.7683 0.00000 312 7.7788 0.00000 313 7.7792 0.00000 314 7.8245 0.00000 315 7.8342 0.00000 316 7.8726 0.00000 317 7.9154 0.00000 318 7.9164 0.00000 319 7.9187 0.00000 320 8.0235 0.00000 321 8.0264 0.00000 322 8.0514 0.00000 323 8.1659 0.00000 324 8.2053 0.00000 325 8.2138 0.00000 326 8.2238 0.00000 327 8.2481 0.00000 328 8.2574 0.00000 329 8.3611 0.00000 330 8.3789 0.00000 331 8.4016 0.00000 332 8.4530 0.00000 333 8.4773 0.00000 334 8.4994 0.00000 335 8.5092 0.00000 336 8.5101 0.00000 337 8.5578 0.00000 338 8.5580 0.00000 339 8.6117 0.00000 340 8.6240 0.00000 341 8.6667 0.00000 342 8.6688 0.00000 343 8.7050 0.00000 344 8.8006 0.00000 345 8.8050 0.00000 346 8.8116 0.00000 347 8.8250 0.00000 348 8.8410 0.00000 349 8.8780 0.00000 350 8.9632 0.00000 351 8.9794 0.00000 352 8.9903 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2540 2.00000 2 -28.2540 2.00000 3 -27.8858 2.00000 4 -27.8857 2.00000 5 -27.8165 2.00000 6 -27.8164 2.00000 7 -27.8106 2.00000 8 -27.8105 2.00000 9 -23.5844 2.00000 10 -23.5758 2.00000 11 -23.5182 2.00000 12 -23.5153 2.00000 13 -23.2666 2.00000 14 -23.2611 2.00000 15 -23.2070 2.00000 16 -23.2027 2.00000 17 -20.1418 2.00000 18 -20.1071 2.00000 19 -20.0908 2.00000 20 -20.0405 2.00000 21 -19.9669 2.00000 22 -19.9552 2.00000 23 -19.9235 2.00000 24 -19.9217 2.00000 25 -19.8841 2.00000 26 -19.8768 2.00000 27 -19.8303 2.00000 28 -19.8269 2.00000 29 -19.7412 2.00000 30 -19.7381 2.00000 31 -19.7172 2.00000 32 -19.7043 2.00000 33 -19.6973 2.00000 34 -19.6862 2.00000 35 -19.6799 2.00000 36 -19.6471 2.00000 37 -19.4391 2.00000 38 -19.4183 2.00000 39 -19.3990 2.00000 40 -19.3945 2.00000 41 -19.3472 2.00000 42 -19.3450 2.00000 43 -19.3232 2.00000 44 -19.3200 2.00000 45 -19.3009 2.00000 46 -19.2935 2.00000 47 -19.2557 2.00000 48 -19.2425 2.00000 49 -19.2245 2.00000 50 -19.1856 2.00000 51 -19.1107 2.00000 52 -19.0940 2.00000 53 -19.0879 2.00000 54 -19.0754 2.00000 55 -19.0309 2.00000 56 -19.0305 2.00000 57 -19.0282 2.00000 58 -19.0110 2.00000 59 -18.9748 2.00000 60 -18.9541 2.00000 61 -18.9188 2.00000 62 -18.8947 2.00000 63 -13.5438 2.00000 64 -13.5433 2.00000 65 -13.0120 2.00000 66 -13.0072 2.00000 67 -12.9254 2.00000 68 -12.9246 2.00000 69 -12.8758 2.00000 70 -12.8715 2.00000 71 -11.7547 2.00000 72 -11.7543 2.00000 73 -11.7537 2.00000 74 -11.7531 2.00000 75 -11.7305 2.00000 76 -11.7300 2.00000 77 -11.4228 2.00000 78 -11.4165 2.00000 79 -11.3997 2.00000 80 -11.3948 2.00000 81 -11.3874 2.00000 82 -11.3872 2.00000 83 -11.3791 2.00000 84 -11.3745 2.00000 85 -11.3556 2.00000 86 -11.3550 2.00000 87 -11.3300 2.00000 88 -11.3253 2.00000 89 -11.3026 2.00000 90 -11.3015 2.00000 91 -11.3005 2.00000 92 -11.2981 2.00000 93 -11.2896 2.00000 94 -11.2865 2.00000 95 -9.5843 2.00000 96 -9.3998 2.00000 97 -9.3740 2.00000 98 -9.2834 2.00000 99 -9.2057 2.00000 100 -9.0859 2.00000 101 -9.0694 2.00000 102 -8.9121 2.00000 103 -8.1355 2.00000 104 -8.1142 2.00000 105 -8.0407 2.00000 106 -7.8956 2.00000 107 -7.8840 2.00000 108 -7.8681 2.00000 109 -7.8173 2.00000 110 -7.7862 2.00000 111 -7.7672 2.00000 112 -7.6977 2.00000 113 -7.6836 2.00000 114 -7.6471 2.00000 115 -7.6225 2.00000 116 -7.5885 2.00000 117 -7.5832 2.00000 118 -7.5299 2.00000 119 -7.4799 2.00000 120 -7.4742 2.00000 121 -7.4478 2.00000 122 -7.3419 2.00000 123 -7.3269 2.00000 124 -7.2463 2.00000 125 -7.2234 2.00000 126 -7.1351 2.00000 127 -7.0529 2.00000 128 -7.0333 2.00000 129 -6.8947 2.00000 130 -6.8901 2.00000 131 -6.8321 2.00000 132 -6.8033 2.00000 133 -6.7341 2.00000 134 -6.7265 2.00000 135 -6.7029 2.00000 136 -6.6682 2.00000 137 -6.5608 2.00000 138 -6.5185 2.00000 139 -6.4840 2.00000 140 -6.4557 2.00000 141 -6.4393 2.00000 142 -6.3285 2.00000 143 -6.3205 2.00000 144 -6.2974 2.00000 145 -6.1056 2.00000 146 -6.0946 2.00000 147 -5.9107 2.00000 148 -5.8720 2.00000 149 -5.5418 2.00000 150 -5.4757 2.00000 151 -5.3461 2.00000 152 -5.3256 2.00000 153 -5.1644 2.00000 154 -5.0868 2.00000 155 -5.0434 2.00000 156 -5.0162 2.00000 157 -4.9985 2.00000 158 -4.8445 2.00000 159 -4.7658 2.00000 160 -4.7354 2.00000 161 -4.7163 2.00000 162 -4.6857 2.00000 163 -4.6393 2.00000 164 -4.5434 2.00000 165 -4.4863 2.00000 166 -4.4505 2.00000 167 -4.4186 2.00000 168 -4.3896 2.00000 169 -3.9645 2.00000 170 -3.9433 2.00000 171 -3.8895 2.00000 172 -3.7927 2.00000 173 -3.7539 2.00000 174 -3.7333 2.00000 175 -3.6564 2.00000 176 -3.6425 2.00000 177 -3.5599 2.00000 178 -3.4930 2.00000 179 -3.4887 2.00000 180 -3.4754 2.00000 181 -3.4609 2.00000 182 -3.4052 2.00000 183 -3.3688 2.00000 184 -3.3649 2.00000 185 -3.3475 2.00000 186 -3.3410 2.00000 187 -3.3032 2.00000 188 -3.2874 2.00000 189 -3.2872 2.00000 190 -3.2441 2.00000 191 -3.2274 2.00000 192 -3.2040 2.00000 193 -3.1839 2.00000 194 -3.1221 2.00000 195 -3.1025 2.00000 196 -3.0710 2.00000 197 -3.0379 2.00000 198 -3.0310 2.00000 199 -2.9674 2.00000 200 -2.9376 2.00000 201 -2.8991 2.00000 202 -2.8236 2.00000 203 -2.8082 2.00000 204 -2.7956 2.00000 205 -2.7804 2.00000 206 -2.7754 2.00000 207 -2.7043 2.00000 208 -2.6921 2.00000 209 -2.5616 2.00000 210 -2.5445 2.00000 211 -2.4738 2.00000 212 -2.4365 2.00000 213 -2.4147 2.00000 214 -2.4044 2.00000 215 -2.3670 2.00000 216 -2.3666 2.00000 217 -2.3231 2.00000 218 -2.2064 2.00000 219 -2.2060 2.00000 220 -2.1774 2.00000 221 -2.1163 2.00000 222 -2.1157 2.00000 223 -2.0536 2.00000 224 -1.9791 2.00000 225 -1.9610 2.00000 226 -1.9603 2.00000 227 -1.9589 2.00000 228 -1.9421 2.00000 229 -1.6947 2.00000 230 -1.6856 2.00000 231 -1.6806 2.00000 232 -1.6773 2.00000 233 -1.6644 2.00000 234 -1.6575 2.00000 235 -1.6023 2.00000 236 -1.5922 2.00000 237 -1.4940 2.00000 238 -1.4615 2.00000 239 -1.4491 2.00000 240 -1.3810 2.00000 241 -1.3607 2.00000 242 -1.3360 2.00000 243 -1.3303 2.00000 244 -1.3143 2.00000 245 -1.2922 2.00000 246 -1.2719 2.00000 247 -1.2377 2.00000 248 -1.2319 2.00000 249 -1.2157 2.00000 250 -1.1736 2.00000 251 -1.1713 2.00000 252 -1.1353 2.00000 253 -1.1266 2.00000 254 -1.1158 2.00000 255 -1.1041 2.00000 256 -1.0925 2.00000 257 -1.0722 2.00000 258 -1.0693 2.00000 259 -1.0665 2.00000 260 -1.0285 2.00000 261 -1.0246 2.00000 262 -1.0237 2.00000 263 -0.9947 2.00000 264 -0.9914 2.00000 265 -0.9900 2.00000 266 -0.9785 2.00000 267 -0.9364 2.00000 268 -0.9301 2.00000 269 -0.9266 2.00000 270 -0.8839 2.00000 271 -0.8753 2.00000 272 -0.8342 2.00000 273 -0.8293 2.00000 274 -0.8259 2.00000 275 -0.7453 2.00000 276 -0.7294 2.00000 277 -0.7201 2.00000 278 -0.7099 2.00000 279 -0.5286 2.00000 280 -0.5071 2.00000 281 4.9738 0.00000 282 5.2064 0.00000 283 5.9504 0.00000 284 5.9769 0.00000 285 6.0662 0.00000 286 6.1810 0.00000 287 6.3075 0.00000 288 6.5239 0.00000 289 6.5289 0.00000 290 6.5971 0.00000 291 6.7960 0.00000 292 6.8171 0.00000 293 6.8513 0.00000 294 6.9171 0.00000 295 7.0582 0.00000 296 7.0977 0.00000 297 7.1324 0.00000 298 7.1874 0.00000 299 7.1911 0.00000 300 7.3489 0.00000 301 7.3739 0.00000 302 7.4265 0.00000 303 7.4753 0.00000 304 7.5328 0.00000 305 7.5825 0.00000 306 7.6018 0.00000 307 7.6456 0.00000 308 7.6486 0.00000 309 7.7387 0.00000 310 7.8138 0.00000 311 7.8161 0.00000 312 7.8363 0.00000 313 7.8377 0.00000 314 7.8498 0.00000 315 7.8777 0.00000 316 7.9125 0.00000 317 7.9914 0.00000 318 8.0317 0.00000 319 8.0472 0.00000 320 8.0793 0.00000 321 8.1290 0.00000 322 8.1537 0.00000 323 8.1661 0.00000 324 8.1758 0.00000 325 8.2766 0.00000 326 8.2785 0.00000 327 8.2873 0.00000 328 8.3495 0.00000 329 8.3517 0.00000 330 8.3526 0.00000 331 8.3692 0.00000 332 8.4894 0.00000 333 8.5166 0.00000 334 8.5202 0.00000 335 8.5541 0.00000 336 8.5886 0.00000 337 8.5890 0.00000 338 8.6397 0.00000 339 8.6471 0.00000 340 8.6742 0.00000 341 8.6801 0.00000 342 8.7222 0.00000 343 8.7315 0.00000 344 8.7535 0.00000 345 8.8399 0.00000 346 8.8618 0.00000 347 8.8633 0.00000 348 8.8908 0.00000 349 8.9127 0.00000 350 8.9215 0.00000 351 8.9902 0.00000 352 9.0010 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.2540 2.00000 2 -28.2540 2.00000 3 -27.8858 2.00000 4 -27.8858 2.00000 5 -27.8165 2.00000 6 -27.8164 2.00000 7 -27.8105 2.00000 8 -27.8105 2.00000 9 -23.5837 2.00000 10 -23.5765 2.00000 11 -23.5189 2.00000 12 -23.5145 2.00000 13 -23.2670 2.00000 14 -23.2606 2.00000 15 -23.2066 2.00000 16 -23.2031 2.00000 17 -20.1416 2.00000 18 -20.1070 2.00000 19 -20.0910 2.00000 20 -20.0407 2.00000 21 -19.9653 2.00000 22 -19.9541 2.00000 23 -19.9246 2.00000 24 -19.9240 2.00000 25 -19.8819 2.00000 26 -19.8769 2.00000 27 -19.8295 2.00000 28 -19.8291 2.00000 29 -19.7399 2.00000 30 -19.7397 2.00000 31 -19.7197 2.00000 32 -19.7021 2.00000 33 -19.6956 2.00000 34 -19.6846 2.00000 35 -19.6830 2.00000 36 -19.6465 2.00000 37 -19.4369 2.00000 38 -19.4183 2.00000 39 -19.4012 2.00000 40 -19.3949 2.00000 41 -19.3510 2.00000 42 -19.3413 2.00000 43 -19.3220 2.00000 44 -19.3214 2.00000 45 -19.3006 2.00000 46 -19.2928 2.00000 47 -19.2617 2.00000 48 -19.2381 2.00000 49 -19.2179 2.00000 50 -19.1905 2.00000 51 -19.1113 2.00000 52 -19.0937 2.00000 53 -19.0884 2.00000 54 -19.0748 2.00000 55 -19.0318 2.00000 56 -19.0297 2.00000 57 -19.0286 2.00000 58 -19.0103 2.00000 59 -18.9749 2.00000 60 -18.9540 2.00000 61 -18.9187 2.00000 62 -18.8949 2.00000 63 -13.5437 2.00000 64 -13.5434 2.00000 65 -13.0098 2.00000 66 -13.0094 2.00000 67 -12.9252 2.00000 68 -12.9248 2.00000 69 -12.8736 2.00000 70 -12.8735 2.00000 71 -11.7546 2.00000 72 -11.7545 2.00000 73 -11.7536 2.00000 74 -11.7535 2.00000 75 -11.7303 2.00000 76 -11.7301 2.00000 77 -11.4204 2.00000 78 -11.4203 2.00000 79 -11.3975 2.00000 80 -11.3972 2.00000 81 -11.3852 2.00000 82 -11.3847 2.00000 83 -11.3794 2.00000 84 -11.3786 2.00000 85 -11.3550 2.00000 86 -11.3550 2.00000 87 -11.3276 2.00000 88 -11.3275 2.00000 89 -11.3017 2.00000 90 -11.3013 2.00000 91 -11.3003 2.00000 92 -11.3001 2.00000 93 -11.2879 2.00000 94 -11.2878 2.00000 95 -9.5838 2.00000 96 -9.3998 2.00000 97 -9.3736 2.00000 98 -9.2765 2.00000 99 -9.2071 2.00000 100 -9.0943 2.00000 101 -9.0718 2.00000 102 -8.9073 2.00000 103 -8.1353 2.00000 104 -8.1126 2.00000 105 -8.0429 2.00000 106 -7.9019 2.00000 107 -7.8923 2.00000 108 -7.8470 2.00000 109 -7.8161 2.00000 110 -7.7829 2.00000 111 -7.7549 2.00000 112 -7.7443 2.00000 113 -7.7051 2.00000 114 -7.6132 2.00000 115 -7.5993 2.00000 116 -7.5795 2.00000 117 -7.5775 2.00000 118 -7.5549 2.00000 119 -7.4808 2.00000 120 -7.4655 2.00000 121 -7.4385 2.00000 122 -7.3440 2.00000 123 -7.3391 2.00000 124 -7.2409 2.00000 125 -7.2398 2.00000 126 -7.1265 2.00000 127 -7.0543 2.00000 128 -7.0298 2.00000 129 -6.9126 2.00000 130 -6.8741 2.00000 131 -6.8339 2.00000 132 -6.8126 2.00000 133 -6.7387 2.00000 134 -6.7102 2.00000 135 -6.7055 2.00000 136 -6.6899 2.00000 137 -6.5466 2.00000 138 -6.4892 2.00000 139 -6.4819 2.00000 140 -6.4783 2.00000 141 -6.4361 2.00000 142 -6.3207 2.00000 143 -6.3178 2.00000 144 -6.3148 2.00000 145 -6.1061 2.00000 146 -6.0926 2.00000 147 -5.9010 2.00000 148 -5.8826 2.00000 149 -5.5191 2.00000 150 -5.4852 2.00000 151 -5.3508 2.00000 152 -5.3440 2.00000 153 -5.1278 2.00000 154 -5.1257 2.00000 155 -5.0531 2.00000 156 -5.0174 2.00000 157 -4.9251 2.00000 158 -4.9077 2.00000 159 -4.7402 2.00000 160 -4.7231 2.00000 161 -4.7198 2.00000 162 -4.6980 2.00000 163 -4.6039 2.00000 164 -4.5940 2.00000 165 -4.4856 2.00000 166 -4.4557 2.00000 167 -4.4239 2.00000 168 -4.3850 2.00000 169 -3.9686 2.00000 170 -3.9500 2.00000 171 -3.8802 2.00000 172 -3.7772 2.00000 173 -3.7512 2.00000 174 -3.7426 2.00000 175 -3.6632 2.00000 176 -3.6319 2.00000 177 -3.5450 2.00000 178 -3.5012 2.00000 179 -3.4929 2.00000 180 -3.4879 2.00000 181 -3.4752 2.00000 182 -3.3905 2.00000 183 -3.3782 2.00000 184 -3.3669 2.00000 185 -3.3509 2.00000 186 -3.3205 2.00000 187 -3.3189 2.00000 188 -3.2890 2.00000 189 -3.2631 2.00000 190 -3.2416 2.00000 191 -3.2250 2.00000 192 -3.1990 2.00000 193 -3.1959 2.00000 194 -3.1039 2.00000 195 -3.0909 2.00000 196 -3.0842 2.00000 197 -3.0267 2.00000 198 -3.0223 2.00000 199 -2.9468 2.00000 200 -2.9426 2.00000 201 -2.8933 2.00000 202 -2.8881 2.00000 203 -2.8144 2.00000 204 -2.7999 2.00000 205 -2.7800 2.00000 206 -2.7554 2.00000 207 -2.7087 2.00000 208 -2.6988 2.00000 209 -2.5540 2.00000 210 -2.5249 2.00000 211 -2.4716 2.00000 212 -2.4345 2.00000 213 -2.4141 2.00000 214 -2.4117 2.00000 215 -2.3712 2.00000 216 -2.3530 2.00000 217 -2.3307 2.00000 218 -2.2301 2.00000 219 -2.2176 2.00000 220 -2.1521 2.00000 221 -2.1221 2.00000 222 -2.1078 2.00000 223 -2.0593 2.00000 224 -1.9755 2.00000 225 -1.9750 2.00000 226 -1.9691 2.00000 227 -1.9641 2.00000 228 -1.9360 2.00000 229 -1.7019 2.00000 230 -1.6798 2.00000 231 -1.6715 2.00000 232 -1.6708 2.00000 233 -1.6698 2.00000 234 -1.6505 2.00000 235 -1.6089 2.00000 236 -1.5756 2.00000 237 -1.5034 2.00000 238 -1.4603 2.00000 239 -1.4515 2.00000 240 -1.3812 2.00000 241 -1.3619 2.00000 242 -1.3412 2.00000 243 -1.3256 2.00000 244 -1.3124 2.00000 245 -1.2868 2.00000 246 -1.2729 2.00000 247 -1.2653 2.00000 248 -1.2212 2.00000 249 -1.2048 2.00000 250 -1.1816 2.00000 251 -1.1575 2.00000 252 -1.1556 2.00000 253 -1.1400 2.00000 254 -1.1309 2.00000 255 -1.1176 2.00000 256 -1.0856 2.00000 257 -1.0738 2.00000 258 -1.0467 2.00000 259 -1.0324 2.00000 260 -1.0302 2.00000 261 -1.0058 2.00000 262 -0.9986 2.00000 263 -0.9943 2.00000 264 -0.9903 2.00000 265 -0.9851 2.00000 266 -0.9682 2.00000 267 -0.9667 2.00000 268 -0.9461 2.00000 269 -0.9129 2.00000 270 -0.8918 2.00000 271 -0.8686 2.00000 272 -0.8622 2.00000 273 -0.8276 2.00000 274 -0.8253 2.00000 275 -0.7762 2.00000 276 -0.7384 2.00000 277 -0.7218 2.00000 278 -0.6620 2.00000 279 -0.5308 2.00000 280 -0.5210 2.00000 281 5.1464 0.00000 282 5.4597 0.00000 283 5.5182 0.00000 284 5.5998 0.00000 285 6.1228 0.00000 286 6.1883 0.00000 287 6.3560 0.00000 288 6.4969 0.00000 289 6.5101 0.00000 290 6.6529 0.00000 291 6.8327 0.00000 292 6.8581 0.00000 293 6.9500 0.00000 294 7.0887 0.00000 295 7.1036 0.00000 296 7.1338 0.00000 297 7.1733 0.00000 298 7.2531 0.00000 299 7.2730 0.00000 300 7.2882 0.00000 301 7.3860 0.00000 302 7.4158 0.00000 303 7.4316 0.00000 304 7.5610 0.00000 305 7.5762 0.00000 306 7.6026 0.00000 307 7.6481 0.00000 308 7.6683 0.00000 309 7.6885 0.00000 310 7.7228 0.00000 311 7.7904 0.00000 312 7.8231 0.00000 313 7.8239 0.00000 314 7.8698 0.00000 315 7.9038 0.00000 316 7.9363 0.00000 317 7.9586 0.00000 318 7.9745 0.00000 319 8.0391 0.00000 320 8.0544 0.00000 321 8.0988 0.00000 322 8.1566 0.00000 323 8.1922 0.00000 324 8.1987 0.00000 325 8.2291 0.00000 326 8.2450 0.00000 327 8.2915 0.00000 328 8.2923 0.00000 329 8.3448 0.00000 330 8.3754 0.00000 331 8.3993 0.00000 332 8.3994 0.00000 333 8.4249 0.00000 334 8.4970 0.00000 335 8.5343 0.00000 336 8.5657 0.00000 337 8.5908 0.00000 338 8.6019 0.00000 339 8.6149 0.00000 340 8.6884 0.00000 341 8.7089 0.00000 342 8.7517 0.00000 343 8.7910 0.00000 344 8.8291 0.00000 345 8.8433 0.00000 346 8.8705 0.00000 347 8.9042 0.00000 348 8.9174 0.00000 349 8.9219 0.00000 350 8.9568 0.00000 351 9.0015 0.00000 352 9.0243 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2540 2.00000 2 -28.2540 2.00000 3 -27.8858 2.00000 4 -27.8857 2.00000 5 -27.8165 2.00000 6 -27.8164 2.00000 7 -27.8106 2.00000 8 -27.8105 2.00000 9 -23.5829 2.00000 10 -23.5772 2.00000 11 -23.5197 2.00000 12 -23.5137 2.00000 13 -23.2674 2.00000 14 -23.2602 2.00000 15 -23.2062 2.00000 16 -23.2035 2.00000 17 -20.1419 2.00000 18 -20.1072 2.00000 19 -20.0906 2.00000 20 -20.0400 2.00000 21 -19.9640 2.00000 22 -19.9550 2.00000 23 -19.9286 2.00000 24 -19.9225 2.00000 25 -19.8792 2.00000 26 -19.8771 2.00000 27 -19.8309 2.00000 28 -19.8290 2.00000 29 -19.7413 2.00000 30 -19.7383 2.00000 31 -19.7212 2.00000 32 -19.6989 2.00000 33 -19.6957 2.00000 34 -19.6860 2.00000 35 -19.6837 2.00000 36 -19.6458 2.00000 37 -19.4347 2.00000 38 -19.4184 2.00000 39 -19.4029 2.00000 40 -19.3954 2.00000 41 -19.3553 2.00000 42 -19.3380 2.00000 43 -19.3235 2.00000 44 -19.3192 2.00000 45 -19.3005 2.00000 46 -19.2923 2.00000 47 -19.2674 2.00000 48 -19.2310 2.00000 49 -19.2151 2.00000 50 -19.1943 2.00000 51 -19.1115 2.00000 52 -19.0938 2.00000 53 -19.0887 2.00000 54 -19.0750 2.00000 55 -19.0325 2.00000 56 -19.0292 2.00000 57 -19.0287 2.00000 58 -19.0096 2.00000 59 -18.9749 2.00000 60 -18.9539 2.00000 61 -18.9187 2.00000 62 -18.8951 2.00000 63 -13.5440 2.00000 64 -13.5431 2.00000 65 -13.0116 2.00000 66 -13.0075 2.00000 67 -12.9258 2.00000 68 -12.9240 2.00000 69 -12.8759 2.00000 70 -12.8713 2.00000 71 -11.7553 2.00000 72 -11.7543 2.00000 73 -11.7540 2.00000 74 -11.7525 2.00000 75 -11.7304 2.00000 76 -11.7301 2.00000 77 -11.4227 2.00000 78 -11.4168 2.00000 79 -11.4000 2.00000 80 -11.3944 2.00000 81 -11.3880 2.00000 82 -11.3867 2.00000 83 -11.3786 2.00000 84 -11.3755 2.00000 85 -11.3558 2.00000 86 -11.3553 2.00000 87 -11.3302 2.00000 88 -11.3249 2.00000 89 -11.3028 2.00000 90 -11.3022 2.00000 91 -11.3001 2.00000 92 -11.2978 2.00000 93 -11.2896 2.00000 94 -11.2864 2.00000 95 -9.5831 2.00000 96 -9.3996 2.00000 97 -9.3726 2.00000 98 -9.2692 2.00000 99 -9.2106 2.00000 100 -9.0975 2.00000 101 -9.0786 2.00000 102 -8.9025 2.00000 103 -8.1365 2.00000 104 -8.1115 2.00000 105 -8.0435 2.00000 106 -7.9139 2.00000 107 -7.8791 2.00000 108 -7.8508 2.00000 109 -7.8139 2.00000 110 -7.7921 2.00000 111 -7.7756 2.00000 112 -7.7084 2.00000 113 -7.6865 2.00000 114 -7.6446 2.00000 115 -7.6144 2.00000 116 -7.5792 2.00000 117 -7.5699 2.00000 118 -7.5191 2.00000 119 -7.4832 2.00000 120 -7.4699 2.00000 121 -7.4373 2.00000 122 -7.3613 2.00000 123 -7.3395 2.00000 124 -7.2629 2.00000 125 -7.2204 2.00000 126 -7.1173 2.00000 127 -7.0563 2.00000 128 -7.0167 2.00000 129 -6.9122 2.00000 130 -6.8980 2.00000 131 -6.8247 2.00000 132 -6.7808 2.00000 133 -6.7732 2.00000 134 -6.7613 2.00000 135 -6.6929 2.00000 136 -6.6634 2.00000 137 -6.5260 2.00000 138 -6.4869 2.00000 139 -6.4841 2.00000 140 -6.4804 2.00000 141 -6.4354 2.00000 142 -6.3404 2.00000 143 -6.3197 2.00000 144 -6.2971 2.00000 145 -6.1192 2.00000 146 -6.0761 2.00000 147 -5.8953 2.00000 148 -5.8942 2.00000 149 -5.5368 2.00000 150 -5.4278 2.00000 151 -5.3859 2.00000 152 -5.3409 2.00000 153 -5.1490 2.00000 154 -5.1130 2.00000 155 -5.0539 2.00000 156 -5.0106 2.00000 157 -4.9845 2.00000 158 -4.8402 2.00000 159 -4.7421 2.00000 160 -4.7158 2.00000 161 -4.7154 2.00000 162 -4.7065 2.00000 163 -4.6449 2.00000 164 -4.5751 2.00000 165 -4.4790 2.00000 166 -4.4629 2.00000 167 -4.4216 2.00000 168 -4.3895 2.00000 169 -3.9691 2.00000 170 -3.9430 2.00000 171 -3.8942 2.00000 172 -3.7731 2.00000 173 -3.7701 2.00000 174 -3.7175 2.00000 175 -3.6470 2.00000 176 -3.6200 2.00000 177 -3.5297 2.00000 178 -3.5285 2.00000 179 -3.5094 2.00000 180 -3.4789 2.00000 181 -3.4632 2.00000 182 -3.4225 2.00000 183 -3.3870 2.00000 184 -3.3570 2.00000 185 -3.3201 2.00000 186 -3.3136 2.00000 187 -3.3107 2.00000 188 -3.2732 2.00000 189 -3.2692 2.00000 190 -3.2417 2.00000 191 -3.2409 2.00000 192 -3.1994 2.00000 193 -3.1937 2.00000 194 -3.1264 2.00000 195 -3.1107 2.00000 196 -3.0934 2.00000 197 -3.0225 2.00000 198 -2.9982 2.00000 199 -2.9588 2.00000 200 -2.9296 2.00000 201 -2.8827 2.00000 202 -2.8796 2.00000 203 -2.8277 2.00000 204 -2.8017 2.00000 205 -2.7818 2.00000 206 -2.7367 2.00000 207 -2.7044 2.00000 208 -2.6928 2.00000 209 -2.5904 2.00000 210 -2.5071 2.00000 211 -2.4609 2.00000 212 -2.4521 2.00000 213 -2.4098 2.00000 214 -2.3972 2.00000 215 -2.3800 2.00000 216 -2.3527 2.00000 217 -2.3315 2.00000 218 -2.2279 2.00000 219 -2.1995 2.00000 220 -2.1656 2.00000 221 -2.1314 2.00000 222 -2.1172 2.00000 223 -2.0611 2.00000 224 -2.0011 2.00000 225 -1.9685 2.00000 226 -1.9605 2.00000 227 -1.9573 2.00000 228 -1.9471 2.00000 229 -1.6972 2.00000 230 -1.6862 2.00000 231 -1.6683 2.00000 232 -1.6640 2.00000 233 -1.6618 2.00000 234 -1.6539 2.00000 235 -1.6004 2.00000 236 -1.5740 2.00000 237 -1.4919 2.00000 238 -1.4658 2.00000 239 -1.4489 2.00000 240 -1.4116 2.00000 241 -1.3554 2.00000 242 -1.3472 2.00000 243 -1.3367 2.00000 244 -1.3292 2.00000 245 -1.3095 2.00000 246 -1.2859 2.00000 247 -1.2319 2.00000 248 -1.2286 2.00000 249 -1.1798 2.00000 250 -1.1739 2.00000 251 -1.1737 2.00000 252 -1.1505 2.00000 253 -1.1206 2.00000 254 -1.0905 2.00000 255 -1.0891 2.00000 256 -1.0825 2.00000 257 -1.0735 2.00000 258 -1.0729 2.00000 259 -1.0602 2.00000 260 -1.0444 2.00000 261 -1.0201 2.00000 262 -1.0058 2.00000 263 -0.9975 2.00000 264 -0.9904 2.00000 265 -0.9848 2.00000 266 -0.9618 2.00000 267 -0.9443 2.00000 268 -0.9192 2.00000 269 -0.9127 2.00000 270 -0.8926 2.00000 271 -0.8849 2.00000 272 -0.8659 2.00000 273 -0.8275 2.00000 274 -0.8233 2.00000 275 -0.7875 2.00000 276 -0.7476 2.00000 277 -0.7160 2.00000 278 -0.6705 2.00000 279 -0.5216 2.00000 280 -0.5187 2.00000 281 5.2345 0.00000 282 5.4734 0.00000 283 5.6770 0.00000 284 5.7112 0.00000 285 5.7886 0.00000 286 5.9394 0.00000 287 6.0958 0.00000 288 6.4383 0.00000 289 6.7389 0.00000 290 6.7644 0.00000 291 6.9070 0.00000 292 7.0073 0.00000 293 7.0077 0.00000 294 7.0601 0.00000 295 7.1090 0.00000 296 7.1593 0.00000 297 7.1869 0.00000 298 7.2111 0.00000 299 7.2557 0.00000 300 7.3516 0.00000 301 7.4014 0.00000 302 7.4853 0.00000 303 7.5245 0.00000 304 7.5334 0.00000 305 7.5504 0.00000 306 7.6279 0.00000 307 7.6634 0.00000 308 7.6680 0.00000 309 7.6905 0.00000 310 7.7710 0.00000 311 7.7824 0.00000 312 7.8057 0.00000 313 7.8085 0.00000 314 7.8726 0.00000 315 7.8943 0.00000 316 7.9210 0.00000 317 7.9524 0.00000 318 7.9735 0.00000 319 8.0137 0.00000 320 8.0388 0.00000 321 8.0568 0.00000 322 8.0940 0.00000 323 8.1260 0.00000 324 8.1721 0.00000 325 8.1898 0.00000 326 8.2187 0.00000 327 8.2348 0.00000 328 8.3060 0.00000 329 8.3604 0.00000 330 8.3854 0.00000 331 8.4002 0.00000 332 8.4397 0.00000 333 8.4792 0.00000 334 8.5203 0.00000 335 8.5281 0.00000 336 8.5659 0.00000 337 8.6062 0.00000 338 8.6126 0.00000 339 8.6211 0.00000 340 8.6292 0.00000 341 8.6901 0.00000 342 8.7124 0.00000 343 8.7195 0.00000 344 8.8069 0.00000 345 8.8127 0.00000 346 8.9050 0.00000 347 8.9282 0.00000 348 8.9545 0.00000 349 8.9902 0.00000 350 8.9981 0.00000 351 9.0160 0.00000 352 9.0212 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.090 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.090 -2.120 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.797 -0.000 0.000 -16.549 -0.000 0.000 -0.001 -0.001 -0.000 -16.799 0.000 -0.000 -16.551 0.000 -0.001 -0.001 0.000 0.000 -16.798 0.000 0.000 -16.550 -0.000 -0.000 -16.549 -0.000 0.000 -16.297 -0.000 0.000 -0.001 -0.001 -0.000 -16.551 0.000 -0.000 -16.299 0.000 -0.001 -0.001 0.000 0.000 -16.550 0.000 0.000 -16.298 0.000 0.000 -0.002 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.013 -0.021 0.000 0.014 0.021 0.000 0.000 0.001 -0.000 0.000 -0.006 0.206 0.000 0.073 0.008 0.000 -0.064 0.003 0.000 0.000 -0.000 -0.002 0.001 0.000 0.000 3.182 0.000 0.000 -1.183 0.000 0.000 0.030 0.007 0.000 0.000 0.000 -0.013 0.073 0.000 3.051 -0.050 0.000 -1.079 0.049 0.000 0.000 0.030 -0.013 -0.005 -0.021 0.008 0.000 -0.050 3.227 0.000 0.049 -1.234 0.000 0.000 -0.016 -0.010 -0.010 0.000 0.000 -1.183 0.000 0.000 1.196 0.000 0.000 -0.024 -0.006 0.000 0.000 0.000 0.014 -0.064 0.000 -1.079 0.049 0.000 1.118 -0.048 0.000 0.000 -0.024 0.013 0.005 0.021 0.003 0.000 0.049 -1.234 0.000 -0.048 1.252 0.000 0.000 0.012 0.009 0.010 0.000 0.000 0.030 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 -0.006 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.030 -0.016 0.000 -0.024 0.012 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 0.001 0.000 -0.005 -0.010 0.000 0.005 0.010 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908030 Edisp (eV): -12.30147 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.88216 1126.88216 1126.88216 Ewald -5137.28624 -8206.01813 -7144.48545 0.00000 -0.00013 373.59001 Hartree 6061.37366 3989.27980 4416.65321 -0.00000 -0.00001 260.26305 E(xc) -2508.44110 -2513.21530 -2509.56458 0.00003 0.00000 1.10466 Local -9176.75959 -4257.86039 -5530.19997 0.00027 0.00004 -616.58058 n-local -683.54791 -692.88427 -683.24264 0.00278 -0.00308 -2.33090 augment 156.70479 170.60086 155.70916 -0.00044 -0.00008 -0.43483 Kinetic 10175.09936 10398.04680 10181.77144 0.06542 -0.00085 -16.12649 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.01769 -15.01855 -13.67875 0.00000 -0.00000 0.42531 ------------------------------------------------------------------------------------- Total 0.00746 -0.18703 -0.15541 0.00000 0.00000 -0.08977 in kB 0.00780 -0.19556 -0.16249 0.00000 0.00000 -0.09386 external pressure = -0.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1532.31 direct lattice vectors reciprocal lattice vectors 19.912175517 0.000000000 -0.208156138 0.050270970 -0.062217797 0.004825110 9.956087758 8.036285887 -0.104078069 0.000000000 0.124435593 0.000000000 -0.920022640 0.000000000 9.585362209 0.001091687 0.000000000 0.104430522 length of vectors 19.913263489 12.795171221 9.629413810 0.080134302 0.124435593 0.104436228 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 -.103E-05 0.540E+02 0.126E+03 -.103E-04 -.544E+02 0.468E+00 0.000E+00 0.395E+00 0.275E-02 0.474E-07 0.468E-02 0.127E+03 0.103E-05 -.540E+02 -.126E+03 0.103E-04 0.544E+02 -.468E+00 0.000E+00 -.395E+00 -.275E-02 -.474E-07 -.468E-02 -.140E+03 -.138E-05 0.592E+02 0.139E+03 0.195E-04 -.596E+02 0.623E+00 0.000E+00 0.290E+00 -.576E-02 -.566E-07 -.414E-02 0.140E+03 0.138E-05 -.592E+02 -.139E+03 -.195E-04 0.596E+02 -.623E+00 0.000E+00 -.290E+00 0.576E-02 0.567E-07 0.414E-02 -.359E+02 -.743E+02 -.640E+02 0.353E+02 0.737E+02 0.646E+02 0.538E+00 0.540E+00 -.410E+00 0.379E-03 -.228E-02 -.130E-02 0.359E+02 -.743E+02 0.640E+02 -.353E+02 0.737E+02 -.646E+02 -.538E+00 0.540E+00 0.410E+00 -.379E-03 -.228E-02 0.130E-02 0.359E+02 0.743E+02 0.640E+02 -.353E+02 -.737E+02 -.646E+02 -.538E+00 -.540E+00 0.410E+00 -.379E-03 0.228E-02 0.130E-02 -.359E+02 0.743E+02 -.640E+02 0.353E+02 -.737E+02 0.646E+02 0.538E+00 -.540E+00 -.410E+00 0.379E-03 0.228E-02 -.130E-02 -.817E-12 0.608E-14 -.220E-11 0.475E-12 0.219E-13 0.307E-12 -.210E-25 0.000E+00 0.000E+00 -.473E-12 -.100E-11 -.668E-12 0.345E-13 -.440E-13 0.145E-13 0.132E-12 0.254E-13 -.906E-14 -.226E-25 0.000E+00 0.258E-25 0.230E-12 0.893E-12 -.150E-11 -.471E-13 0.162E-13 -.146E-13 -.239E-12 0.115E-12 -.274E-14 -.743E-25 0.000E+00 0.517E-25 -.918E-12 -.198E-11 -.763E-13 0.105E-11 0.310E-11 0.229E-11 -.178E-12 -.106E-12 0.160E-12 -.323E-26 0.000E+00 0.000E+00 0.736E-12 0.133E-11 -.989E-12 -.979E+00 0.809E+00 0.200E+01 0.995E+00 -.644E+00 -.235E+01 -.213E-01 -.144E+00 0.344E+00 -.162E-03 -.118E-02 0.101E-03 0.979E+00 0.809E+00 -.200E+01 -.995E+00 -.644E+00 0.235E+01 0.213E-01 -.144E+00 -.344E+00 0.162E-03 -.118E-02 -.101E-03 0.979E+00 -.809E+00 -.200E+01 -.995E+00 0.644E+00 0.235E+01 0.213E-01 0.144E+00 -.344E+00 0.162E-03 0.118E-02 -.101E-03 -.979E+00 -.809E+00 0.200E+01 0.995E+00 0.644E+00 -.235E+01 -.213E-01 0.144E+00 0.344E+00 -.162E-03 0.118E-02 0.101E-03 -.550E+02 0.473E+01 -.579E+01 0.541E+02 -.669E+01 0.637E+01 0.918E+00 0.196E+01 -.605E+00 0.550E-03 -.192E-02 0.913E-03 0.550E+02 0.473E+01 0.579E+01 -.541E+02 -.669E+01 -.637E+01 -.918E+00 0.196E+01 0.605E+00 -.550E-03 -.192E-02 -.914E-03 0.550E+02 -.473E+01 0.579E+01 -.541E+02 0.669E+01 -.637E+01 -.918E+00 -.196E+01 0.605E+00 -.550E-03 0.192E-02 -.913E-03 -.550E+02 -.473E+01 -.579E+01 0.541E+02 0.669E+01 0.637E+01 0.918E+00 -.196E+01 -.605E+00 0.550E-03 0.192E-02 0.914E-03 0.517E+02 -.390E+01 0.120E+02 -.543E+02 0.535E+01 -.119E+02 0.250E+01 -.144E+01 -.938E-01 0.370E-02 -.297E-02 0.589E-03 -.517E+02 -.390E+01 -.120E+02 0.543E+02 0.535E+01 0.119E+02 -.250E+01 -.144E+01 0.938E-01 -.370E-02 -.297E-02 -.589E-03 -.517E+02 0.390E+01 -.120E+02 0.543E+02 -.535E+01 0.119E+02 -.250E+01 0.144E+01 0.938E-01 -.370E-02 0.297E-02 -.589E-03 0.517E+02 0.390E+01 0.120E+02 -.543E+02 -.535E+01 -.119E+02 0.250E+01 0.144E+01 -.938E-01 0.370E-02 0.297E-02 0.589E-03 0.134E+02 0.311E-06 -.559E+02 -.137E+02 0.104E-04 0.561E+02 0.392E+00 -.271E-19 -.248E+00 0.234E-03 -.601E-07 -.259E-02 -.134E+02 -.311E-06 0.559E+02 0.137E+02 -.104E-04 -.561E+02 -.392E+00 0.271E-19 0.248E+00 -.234E-03 0.602E-07 0.259E-02 0.361E+02 0.749E-06 0.761E+02 -.367E+02 0.787E-05 -.765E+02 0.629E+00 0.000E+00 0.432E+00 -.146E-02 -.681E-07 -.834E-02 -.361E+02 -.749E-06 -.761E+02 0.367E+02 -.787E-05 0.765E+02 -.629E+00 0.000E+00 -.432E+00 0.146E-02 0.681E-07 0.834E-02 0.206E+02 -.816E+02 0.314E+02 -.208E+02 0.818E+02 -.319E+02 0.230E+00 -.178E+00 0.399E+00 0.146E-02 -.320E-02 0.718E-02 -.206E+02 -.816E+02 -.314E+02 0.208E+02 0.818E+02 0.319E+02 -.230E+00 -.178E+00 -.399E+00 -.146E-02 -.320E-02 -.718E-02 -.206E+02 0.816E+02 -.314E+02 0.208E+02 -.818E+02 0.319E+02 -.230E+00 0.178E+00 -.399E+00 -.146E-02 0.320E-02 -.718E-02 0.206E+02 0.816E+02 0.314E+02 -.208E+02 -.818E+02 -.319E+02 0.230E+00 0.178E+00 0.399E+00 0.146E-02 0.320E-02 0.718E-02 0.242E+02 -.227E+03 0.100E+03 -.343E+02 0.262E+03 -.121E+03 0.101E+02 -.353E+02 0.202E+02 -.179E-03 -.261E-02 0.196E-02 -.242E+02 -.227E+03 -.100E+03 0.343E+02 0.262E+03 0.121E+03 -.101E+02 -.353E+02 -.202E+02 0.179E-03 -.261E-02 -.196E-02 -.242E+02 0.227E+03 -.100E+03 0.343E+02 -.262E+03 0.121E+03 -.101E+02 0.353E+02 -.202E+02 0.179E-03 0.261E-02 -.196E-02 0.242E+02 0.227E+03 0.100E+03 -.343E+02 -.262E+03 -.121E+03 0.101E+02 0.353E+02 0.202E+02 -.179E-03 0.261E-02 0.196E-02 0.100E+02 0.236E+03 0.113E+03 -.189E+02 -.272E+03 -.135E+03 0.894E+01 0.359E+02 0.222E+02 0.368E-02 -.197E-02 0.547E-02 -.100E+02 0.236E+03 -.113E+03 0.189E+02 -.272E+03 0.135E+03 -.894E+01 0.359E+02 -.222E+02 -.368E-02 -.197E-02 -.547E-02 -.100E+02 -.236E+03 -.113E+03 0.189E+02 0.272E+03 0.135E+03 -.894E+01 -.359E+02 -.222E+02 -.368E-02 0.197E-02 -.547E-02 0.100E+02 -.236E+03 0.113E+03 -.189E+02 0.272E+03 -.135E+03 0.894E+01 -.359E+02 0.222E+02 0.368E-02 0.197E-02 0.547E-02 0.344E+02 0.140E+02 -.236E+03 -.486E+02 -.159E+02 0.277E+03 0.142E+02 0.188E+01 -.411E+02 0.272E-02 -.675E-02 -.891E-02 -.344E+02 0.140E+02 0.236E+03 0.486E+02 -.159E+02 -.277E+03 -.142E+02 0.188E+01 0.411E+02 -.272E-02 -.675E-02 0.891E-02 -.344E+02 -.140E+02 0.236E+03 0.486E+02 0.159E+02 -.277E+03 -.142E+02 -.188E+01 0.411E+02 -.272E-02 0.675E-02 0.891E-02 0.344E+02 -.140E+02 -.236E+03 -.486E+02 0.159E+02 0.277E+03 0.142E+02 -.188E+01 -.411E+02 0.272E-02 0.675E-02 -.891E-02 -.129E+02 -.204E+03 0.989E+02 0.461E+01 0.238E+03 -.115E+03 0.837E+01 -.340E+02 0.163E+02 0.230E-02 -.461E-02 0.828E-02 0.129E+02 -.204E+03 -.989E+02 -.461E+01 0.238E+03 0.115E+03 -.837E+01 -.340E+02 -.163E+02 -.230E-02 -.461E-02 -.828E-02 0.129E+02 0.204E+03 -.989E+02 -.461E+01 -.238E+03 0.115E+03 -.837E+01 0.340E+02 -.163E+02 -.230E-02 0.461E-02 -.828E-02 -.129E+02 0.204E+03 0.989E+02 0.461E+01 -.238E+03 -.115E+03 0.837E+01 0.340E+02 0.163E+02 0.230E-02 0.461E-02 0.828E-02 0.769E+01 0.196E+03 0.103E+03 -.181E+02 -.228E+03 -.119E+03 0.105E+02 0.323E+02 0.162E+02 -.100E-01 -.444E-02 -.866E-02 -.769E+01 0.196E+03 -.103E+03 0.181E+02 -.228E+03 0.119E+03 -.105E+02 0.323E+02 -.162E+02 0.100E-01 -.444E-02 0.866E-02 -.769E+01 -.196E+03 -.103E+03 0.181E+02 0.228E+03 0.119E+03 -.105E+02 -.323E+02 -.162E+02 0.100E-01 0.444E-02 0.866E-02 0.769E+01 -.196E+03 0.103E+03 -.181E+02 0.228E+03 -.119E+03 0.105E+02 -.323E+02 0.162E+02 -.100E-01 0.444E-02 -.866E-02 0.255E+02 -.121E+02 -.224E+03 -.379E+02 0.138E+02 0.263E+03 0.125E+02 -.164E+01 -.388E+02 -.862E-03 -.808E-02 -.907E-02 -.255E+02 -.121E+02 0.224E+03 0.379E+02 0.138E+02 -.263E+03 -.125E+02 -.164E+01 0.388E+02 0.862E-03 -.808E-02 0.907E-02 -.255E+02 0.121E+02 0.224E+03 0.379E+02 -.138E+02 -.263E+03 -.125E+02 0.164E+01 0.388E+02 0.862E-03 0.808E-02 0.907E-02 0.255E+02 0.121E+02 -.224E+03 -.379E+02 -.138E+02 0.263E+03 0.125E+02 0.164E+01 -.388E+02 -.862E-03 0.808E-02 -.907E-02 -.248E+03 -.460E+02 -.123E+02 0.288E+03 0.523E+02 0.161E+02 -.404E+02 -.626E+01 -.377E+01 -.247E-03 -.225E-03 0.298E-02 0.248E+03 -.460E+02 0.123E+02 -.288E+03 0.523E+02 -.161E+02 0.404E+02 -.626E+01 0.377E+01 0.247E-03 -.225E-03 -.298E-02 0.248E+03 0.460E+02 0.123E+02 -.288E+03 -.523E+02 -.161E+02 0.404E+02 0.626E+01 0.377E+01 0.247E-03 0.225E-03 -.298E-02 -.248E+03 0.460E+02 -.123E+02 0.288E+03 -.523E+02 0.161E+02 -.404E+02 0.626E+01 -.377E+01 -.247E-03 0.225E-03 0.298E-02 -.279E+03 0.166E+02 -.225E+01 0.326E+03 -.181E+02 0.331E+01 -.469E+02 0.156E+01 -.110E+01 -.266E-02 -.312E-02 -.747E-03 0.279E+03 0.166E+02 0.225E+01 -.326E+03 -.181E+02 -.331E+01 0.469E+02 0.156E+01 0.110E+01 0.266E-02 -.312E-02 0.747E-03 0.279E+03 -.166E+02 0.225E+01 -.326E+03 0.181E+02 -.331E+01 0.469E+02 -.156E+01 0.110E+01 0.266E-02 0.312E-02 0.747E-03 -.279E+03 -.166E+02 -.225E+01 0.326E+03 0.181E+02 0.331E+01 -.469E+02 -.156E+01 -.110E+01 -.266E-02 0.312E-02 -.747E-03 -.121E+02 -.131E-05 -.123E+03 -.195E+01 0.204E-05 0.909E+02 0.140E+02 0.271E-19 0.325E+02 0.154E-01 0.253E-06 -.889E-02 0.121E+02 0.131E-05 0.123E+03 0.195E+01 -.204E-05 -.909E+02 -.140E+02 -.271E-19 -.325E+02 -.154E-01 -.253E-06 0.889E-02 0.330E+00 0.310E-05 -.111E+03 -.459E+01 -.408E-06 0.779E+02 0.425E+01 0.000E+00 0.329E+02 0.433E-02 0.509E-07 0.513E-02 -.330E+00 -.310E-05 0.111E+03 0.459E+01 0.408E-06 -.779E+02 -.425E+01 0.000E+00 -.329E+02 -.433E-02 -.509E-07 -.513E-02 0.271E+02 0.527E+02 -.766E+00 -.319E+02 -.209E+02 -.961E+01 0.485E+01 -.319E+02 0.104E+02 -.866E-02 0.461E-02 -.117E-01 -.271E+02 0.527E+02 0.766E+00 0.319E+02 -.209E+02 0.961E+01 -.485E+01 -.319E+02 -.104E+02 0.866E-02 0.461E-02 0.117E-01 -.271E+02 -.527E+02 0.766E+00 0.319E+02 0.209E+02 0.961E+01 -.485E+01 0.319E+02 -.104E+02 0.866E-02 -.461E-02 0.117E-01 0.271E+02 -.527E+02 -.766E+00 -.319E+02 0.209E+02 -.961E+01 0.485E+01 0.319E+02 0.104E+02 -.866E-02 -.461E-02 -.117E-01 0.189E+02 -.106E+03 0.157E+03 -.534E+02 0.992E+02 -.176E+03 0.346E+02 0.690E+01 0.189E+02 0.202E-02 0.983E-03 0.223E-02 -.189E+02 -.106E+03 -.157E+03 0.534E+02 0.992E+02 0.176E+03 -.346E+02 0.690E+01 -.189E+02 -.202E-02 0.983E-03 -.223E-02 -.189E+02 0.106E+03 -.157E+03 0.534E+02 -.992E+02 0.176E+03 -.346E+02 -.690E+01 -.189E+02 -.202E-02 -.983E-03 -.223E-02 0.189E+02 0.106E+03 0.157E+03 -.534E+02 -.992E+02 -.176E+03 0.346E+02 -.690E+01 0.189E+02 0.202E-02 -.983E-03 0.223E-02 0.232E+02 0.105E+03 0.115E+03 -.604E+02 -.934E+02 -.118E+03 0.372E+02 -.118E+02 0.277E+01 -.109E-01 -.206E-01 0.166E-01 -.232E+02 0.105E+03 -.115E+03 0.604E+02 -.934E+02 0.118E+03 -.372E+02 -.118E+02 -.277E+01 0.109E-01 -.206E-01 -.166E-01 -.232E+02 -.105E+03 -.115E+03 0.604E+02 0.934E+02 0.118E+03 -.372E+02 0.118E+02 -.277E+01 0.109E-01 0.206E-01 -.166E-01 0.232E+02 -.105E+03 0.115E+03 -.604E+02 0.934E+02 -.118E+03 0.372E+02 0.118E+02 0.277E+01 -.109E-01 0.206E-01 0.166E-01 -.166E+02 0.358E+02 -.285E+02 0.382E+02 -.138E+02 0.415E+02 -.215E+02 -.220E+02 -.130E+02 -.677E-02 0.215E-02 -.691E-02 0.166E+02 0.358E+02 0.285E+02 -.382E+02 -.138E+02 -.415E+02 0.215E+02 -.220E+02 0.130E+02 0.677E-02 0.215E-02 0.691E-02 0.166E+02 -.358E+02 0.285E+02 -.382E+02 0.138E+02 -.415E+02 0.215E+02 0.220E+02 0.130E+02 0.677E-02 -.215E-02 0.691E-02 -.166E+02 -.358E+02 -.285E+02 0.382E+02 0.138E+02 0.415E+02 -.215E+02 0.220E+02 -.130E+02 -.677E-02 -.215E-02 -.691E-02 0.327E+02 -.433E-05 -.525E+02 -.611E+02 -.129E-05 0.295E+02 0.283E+02 0.136E-19 0.230E+02 -.119E-01 -.714E-07 0.809E-03 -.327E+02 0.433E-05 0.525E+02 0.611E+02 0.129E-05 -.295E+02 -.283E+02 -.136E-19 -.230E+02 0.119E-01 0.714E-07 -.809E-03 -.737E+02 0.147E-05 -.374E+02 0.816E+02 0.372E-07 0.389E+02 -.791E+01 0.212E-21 -.145E+01 -.730E-03 -.194E-07 -.705E-03 0.737E+02 -.147E-05 0.374E+02 -.816E+02 -.372E-07 -.389E+02 0.791E+01 -.212E-21 0.145E+01 0.730E-03 0.194E-07 0.705E-03 0.313E+02 -.588E-06 -.941E+02 -.353E+02 0.456E-06 0.102E+03 0.404E+01 0.000E+00 -.746E+01 0.210E-03 -.444E-08 0.147E-03 -.313E+02 0.588E-06 0.941E+02 0.353E+02 -.456E-06 -.102E+03 -.404E+01 0.000E+00 0.746E+01 -.210E-03 0.444E-08 -.147E-03 -.534E+02 -.188E-06 -.392E+02 0.602E+02 0.355E-07 0.420E+02 -.679E+01 0.000E+00 -.280E+01 0.507E-04 0.427E-08 0.292E-03 0.534E+02 0.188E-06 0.392E+02 -.602E+02 -.355E-07 -.420E+02 0.679E+01 0.000E+00 0.280E+01 -.507E-04 -.427E-08 -.292E-03 0.481E+02 -.923E-08 -.901E+02 -.533E+02 0.150E-06 0.968E+02 0.519E+01 0.000E+00 -.667E+01 0.222E-03 0.514E-08 0.324E-04 -.481E+02 0.923E-08 0.901E+02 0.533E+02 -.150E-06 -.968E+02 -.519E+01 0.000E+00 0.667E+01 -.222E-03 -.513E-08 -.324E-04 -.359E+02 0.270E+02 -.492E+02 0.403E+02 -.289E+02 0.544E+02 -.438E+01 0.189E+01 -.519E+01 0.148E-03 -.537E-04 -.175E-03 0.359E+02 0.270E+02 0.492E+02 -.403E+02 -.289E+02 -.544E+02 0.438E+01 0.189E+01 0.519E+01 -.148E-03 -.537E-04 0.175E-03 0.359E+02 -.270E+02 0.492E+02 -.403E+02 0.289E+02 -.544E+02 0.438E+01 -.189E+01 0.519E+01 -.148E-03 0.537E-04 0.175E-03 -.359E+02 -.270E+02 -.492E+02 0.403E+02 0.289E+02 0.544E+02 -.438E+01 -.189E+01 -.519E+01 0.148E-03 0.537E-04 -.175E-03 0.416E+02 0.656E+02 0.188E+02 -.458E+02 -.717E+02 -.206E+02 0.418E+01 0.615E+01 0.178E+01 -.506E-03 0.226E-03 -.772E-03 -.416E+02 0.656E+02 -.188E+02 0.458E+02 -.717E+02 0.206E+02 -.418E+01 0.615E+01 -.178E+01 0.506E-03 0.226E-03 0.772E-03 -.416E+02 -.656E+02 -.188E+02 0.458E+02 0.717E+02 0.206E+02 -.418E+01 -.615E+01 -.178E+01 0.506E-03 -.226E-03 0.772E-03 0.416E+02 -.656E+02 0.188E+02 -.458E+02 0.717E+02 -.206E+02 0.418E+01 -.615E+01 0.178E+01 -.506E-03 -.226E-03 -.772E-03 -.630E+02 -.189E+02 0.459E+02 0.700E+02 0.187E+02 -.493E+02 -.699E+01 0.273E+00 0.345E+01 0.215E-03 -.116E-03 0.355E-03 0.630E+02 -.189E+02 -.459E+02 -.700E+02 0.187E+02 0.493E+02 0.699E+01 0.273E+00 -.345E+01 -.215E-03 -.116E-03 -.355E-03 0.630E+02 0.189E+02 -.459E+02 -.700E+02 -.187E+02 0.493E+02 0.699E+01 -.273E+00 -.345E+01 -.215E-03 0.116E-03 -.355E-03 -.630E+02 0.189E+02 0.459E+02 0.700E+02 -.187E+02 -.493E+02 -.699E+01 -.273E+00 0.345E+01 0.215E-03 0.116E-03 0.355E-03 -.176E+02 -.454E+02 -.242E+02 0.188E+02 0.490E+02 0.311E+02 -.113E+01 -.354E+01 -.692E+01 0.178E-03 -.816E-05 0.199E-03 0.176E+02 -.454E+02 0.242E+02 -.188E+02 0.490E+02 -.311E+02 0.113E+01 -.354E+01 0.692E+01 -.178E-03 -.815E-05 -.199E-03 0.176E+02 0.454E+02 0.242E+02 -.188E+02 -.490E+02 -.311E+02 0.113E+01 0.354E+01 0.692E+01 -.178E-03 0.816E-05 -.199E-03 -.176E+02 0.454E+02 -.242E+02 0.188E+02 -.490E+02 0.311E+02 -.113E+01 0.354E+01 -.692E+01 0.178E-03 0.815E-05 0.199E-03 -.523E+02 0.258E+02 0.659E+02 0.579E+02 -.260E+02 -.722E+02 -.555E+01 0.189E+00 0.629E+01 0.261E-03 -.161E-02 0.208E-03 0.523E+02 0.258E+02 -.659E+02 -.579E+02 -.260E+02 0.722E+02 0.555E+01 0.189E+00 -.629E+01 -.261E-03 -.161E-02 -.208E-03 0.523E+02 -.258E+02 -.659E+02 -.579E+02 0.260E+02 0.722E+02 0.555E+01 -.189E+00 -.629E+01 -.261E-03 0.161E-02 -.208E-03 -.523E+02 -.258E+02 0.659E+02 0.579E+02 0.260E+02 -.722E+02 -.555E+01 -.189E+00 0.629E+01 0.261E-03 0.161E-02 0.208E-03 -.326E+02 0.508E+02 -.234E+02 0.354E+02 -.549E+02 0.297E+02 -.286E+01 0.408E+01 -.627E+01 -.125E-02 -.714E-03 0.362E-03 0.326E+02 0.508E+02 0.234E+02 -.354E+02 -.549E+02 -.297E+02 0.286E+01 0.408E+01 0.627E+01 0.125E-02 -.714E-03 -.362E-03 0.326E+02 -.508E+02 0.234E+02 -.354E+02 0.549E+02 -.297E+02 0.286E+01 -.408E+01 0.627E+01 0.125E-02 0.714E-03 -.362E-03 -.326E+02 -.508E+02 -.234E+02 0.354E+02 0.549E+02 0.297E+02 -.286E+01 -.408E+01 -.627E+01 -.125E-02 0.714E-03 0.362E-03 -.254E+01 0.802E+02 -.308E+01 0.325E+01 -.879E+02 0.249E+01 -.730E+00 0.768E+01 0.580E+00 -.392E-03 -.243E-03 -.162E-03 0.254E+01 0.802E+02 0.308E+01 -.325E+01 -.879E+02 -.249E+01 0.730E+00 0.768E+01 -.580E+00 0.392E-03 -.243E-03 0.162E-03 0.254E+01 -.802E+02 0.308E+01 -.325E+01 0.879E+02 -.249E+01 0.730E+00 -.768E+01 -.580E+00 0.392E-03 0.243E-03 0.162E-03 -.254E+01 -.802E+02 -.308E+01 0.325E+01 0.879E+02 0.249E+01 -.730E+00 -.768E+01 0.580E+00 -.392E-03 0.243E-03 -.162E-03 0.466E+02 -.103E+02 0.216E+02 -.534E+02 0.120E+02 -.255E+02 0.676E+01 -.179E+01 0.384E+01 0.271E-03 -.368E-03 0.269E-03 -.466E+02 -.103E+02 -.216E+02 0.534E+02 0.120E+02 0.255E+02 -.676E+01 -.179E+01 -.384E+01 -.271E-03 -.368E-03 -.269E-03 -.466E+02 0.103E+02 -.216E+02 0.534E+02 -.120E+02 0.255E+02 -.676E+01 0.179E+01 -.384E+01 -.271E-03 0.368E-03 -.269E-03 0.466E+02 0.103E+02 0.216E+02 -.534E+02 -.120E+02 -.255E+02 0.676E+01 0.179E+01 0.384E+01 0.271E-03 0.368E-03 0.269E-03 -.597E+02 -.602E-06 0.158E+02 0.668E+02 -.130E-05 -.183E+02 -.708E+01 0.000E+00 0.247E+01 0.549E-03 0.166E-07 -.502E-03 0.597E+02 0.602E-06 -.158E+02 -.668E+02 0.130E-05 0.183E+02 0.708E+01 0.000E+00 -.247E+01 -.549E-03 -.166E-07 0.502E-03 0.132E+02 0.739E-07 -.803E+02 -.136E+02 -.121E-06 0.885E+02 0.417E+00 0.000E+00 -.815E+01 -.712E-03 0.623E-08 -.798E-03 -.132E+02 -.739E-07 0.803E+02 0.136E+02 0.121E-06 -.885E+02 -.417E+00 0.000E+00 0.815E+01 0.712E-03 -.623E-08 0.798E-03 ----------------------------------------------------------------------------------------------- 0.907E-10 0.171E-09 -.188E-09 0.995E-13 -.141E-12 0.142E-12 -.178E-13 -.178E-14 0.178E-14 -.745E-10 -.869E-10 -.545E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43593 -0.00000 3.86898 0.007908 -0.000000 0.000955 5.55622 -0.00000 5.50822 -0.007908 -0.000000 -0.000955 2.94444 -0.00000 8.91691 -0.001104 -0.000000 0.001908 16.04771 -0.00000 0.46029 0.001104 -0.000000 -0.001908 23.02460 4.94031 7.81442 0.001864 -0.000122 -0.001281 15.87973 4.94031 1.35463 -0.001864 -0.000122 0.001281 5.92364 3.09598 1.45871 -0.001864 0.000122 0.001281 13.06852 3.09598 7.91850 0.001864 0.000122 -0.001281 9.49608 -0.00000 4.68860 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.51803 4.01814 4.74064 0.000000 -0.000000 -0.000000 14.47412 4.01814 4.63656 -0.000000 -0.000000 -0.000000 19.71854 4.02047 2.15286 -0.008185 -0.004151 -0.008985 19.18579 4.02047 7.01619 0.008185 -0.004151 0.008985 9.22970 4.01582 7.12026 0.008185 0.004151 0.008985 9.76245 4.01582 2.25694 -0.008185 0.004151 -0.008985 21.34583 5.28228 4.73338 -0.005048 -0.014992 0.000414 17.55849 5.28228 4.43567 0.005048 -0.014992 -0.000414 7.60241 2.75400 4.53974 0.005048 0.014992 -0.000414 11.38975 2.75400 4.83746 -0.005048 0.014992 0.000414 17.06022 2.75546 9.27817 0.004725 -0.003004 -0.007964 21.84411 2.75546 -0.10912 -0.004725 -0.003004 0.007964 11.88802 5.28083 -0.00504 -0.004725 0.003004 0.007964 7.10413 5.28083 9.38224 0.004725 0.003004 -0.007964 3.89565 -0.00000 2.58375 0.001061 -0.000000 -0.001644 15.09651 -0.00000 6.79346 -0.001061 -0.000000 0.001644 2.27557 -0.00000 5.83396 0.005363 -0.000000 0.001093 16.71658 -0.00000 3.54325 -0.005363 -0.000000 -0.001093 23.43439 6.24668 1.02540 0.003629 -0.003563 -0.004640 15.46994 6.24668 8.14365 -0.003629 -0.003563 0.004640 5.51385 1.78960 8.24773 -0.003629 0.003563 0.004640 13.47831 1.78960 1.12948 0.003629 0.003563 -0.004640 20.45827 3.86572 8.60406 -0.003427 -0.001294 -0.012252 18.44606 3.86572 0.56499 0.003427 -0.001294 0.012252 8.48997 4.17056 0.66906 0.003427 0.001294 0.012252 10.50218 4.17056 8.70814 -0.003427 0.001294 -0.012252 20.93276 4.17357 3.84404 0.002422 0.003321 -0.008568 17.97157 4.17357 5.32501 -0.002422 0.003321 0.008568 8.01548 3.86271 5.42909 -0.002422 -0.003321 0.008568 10.97667 3.86271 3.94812 0.002422 -0.003321 -0.008568 20.76842 5.09795 6.07920 0.002313 0.003660 0.017450 18.13591 5.09795 3.08985 -0.002313 0.003660 -0.017450 8.17982 2.93833 3.19393 -0.002313 -0.003660 -0.017450 10.81233 2.93833 6.18328 0.002313 -0.003660 0.017450 20.90246 6.59670 4.14595 -0.003180 0.005960 -0.007056 18.00187 6.59670 5.02310 0.003180 0.005960 0.007056 8.04578 1.43959 5.12718 0.003180 -0.005960 0.007056 10.94637 1.43959 4.25003 -0.003180 -0.005960 -0.007056 20.40867 1.45320 8.90525 0.004398 -0.004436 -0.002196 18.49566 1.45320 0.26380 -0.004398 -0.004436 0.002196 8.53957 6.58309 0.36788 -0.004398 0.004436 0.002196 10.45258 6.58309 9.00932 0.004398 0.004436 -0.002196 21.30889 2.95866 1.26960 -0.003314 0.004788 0.002697 17.59544 2.95866 7.89945 0.003314 0.004788 -0.002697 7.63935 5.07763 8.00353 0.003314 -0.004788 -0.002697 11.35280 5.07763 1.37368 -0.003314 -0.004788 0.002697 22.83318 5.35016 4.83117 0.008154 -0.002095 0.008105 16.07114 5.35016 4.33788 -0.008154 -0.002095 -0.008105 6.11506 2.68613 4.44195 -0.008154 0.002095 -0.008105 12.87710 2.68613 4.93525 0.008154 0.002095 0.008105 3.40237 2.70250 0.11913 0.003333 0.000831 -0.007412 15.58978 2.70250 9.25808 -0.003333 0.000831 0.007412 25.54587 5.33379 9.15400 -0.003333 -0.000831 0.007412 13.35846 5.33379 0.01505 0.003333 -0.000831 -0.007412 0.71638 -0.00000 1.94809 0.003171 -0.000000 -0.000524 18.27577 -0.00000 7.42912 -0.003171 -0.000000 0.000524 10.02140 -0.00000 6.65221 -0.003445 -0.000000 -0.003896 8.97075 -0.00000 2.72499 0.003445 -0.000000 0.003896 3.66983 2.74802 6.13939 -0.000767 -0.009026 0.005302 15.32232 2.74802 3.23782 0.000767 -0.009026 -0.005302 25.27841 5.28826 3.13374 0.000767 0.009026 -0.005302 13.62592 5.28826 6.03531 -0.000767 0.009026 0.005302 20.44318 5.84705 1.50460 0.005042 -0.003814 -0.003650 18.46115 5.84705 7.66445 -0.005042 -0.003814 0.003650 8.50506 2.18924 7.76853 -0.005042 0.003814 0.003650 10.48709 2.18924 1.60867 0.005042 0.003814 -0.003650 19.86817 2.21116 6.23463 0.007844 0.012567 -0.007172 19.03616 2.21116 2.93442 -0.007844 0.012567 0.007172 9.08007 5.82513 3.03850 -0.007844 -0.012567 0.007172 9.91209 5.82513 6.33871 0.007844 -0.012567 -0.007172 3.61092 2.99790 3.20773 0.002449 0.002408 0.006987 15.38123 2.99790 6.16948 -0.002449 0.002408 -0.006987 25.33732 5.03839 6.06540 -0.002449 -0.002408 -0.006987 13.56701 5.03839 3.10365 0.002449 -0.002408 0.006987 12.30681 -0.00000 7.91220 0.016166 -0.000000 0.005336 6.68534 -0.00000 1.46500 -0.016166 -0.000000 -0.005336 1.68003 -0.00000 2.14147 0.005568 -0.000000 0.002588 17.31212 -0.00000 7.23574 -0.005568 -0.000000 -0.002588 0.26540 -0.00000 2.80860 0.000700 -0.000000 -0.003051 18.72675 -0.00000 6.56860 -0.000700 -0.000000 0.003051 10.93974 -0.00000 7.04740 0.002697 -0.000000 -0.017086 8.05241 -0.00000 2.32981 -0.002697 -0.000000 0.017086 9.42904 -0.00000 7.42209 -0.006201 -0.000000 0.007420 9.56312 -0.00000 1.95512 0.006201 -0.000000 -0.007420 4.29018 2.45652 6.87595 -0.003942 -0.001943 -0.008818 14.70197 2.45652 2.50125 0.003942 -0.001943 0.008818 24.65806 5.57977 2.39718 0.003942 0.001943 0.008818 14.24627 5.57977 6.77187 -0.003942 0.001943 -0.008818 3.14055 1.93861 5.91714 0.001385 0.002727 0.001217 15.85161 1.93861 3.46006 -0.001385 0.002727 -0.001217 25.80770 6.09768 3.35599 -0.001385 -0.002727 -0.001217 13.09663 6.09768 5.81306 0.001385 -0.002727 0.001217 21.34099 5.81544 1.08879 -0.010839 0.001163 -0.001892 17.56334 5.81544 8.08026 0.010839 0.001163 0.001892 7.60725 2.22084 8.18433 0.010839 -0.001163 0.001892 11.38490 2.22084 1.19287 -0.010839 -0.001163 -0.001892 20.60799 6.28912 2.37313 0.002823 0.001461 -0.005474 18.29633 6.28912 6.79592 -0.002823 0.001461 0.005474 8.34025 1.74717 6.90000 -0.002823 -0.001461 0.005474 10.65191 1.74717 2.47721 0.002823 -0.001461 -0.005474 20.53039 2.18488 5.51958 -0.013674 0.006023 -0.001609 18.37393 2.18488 3.64947 0.013674 0.006023 0.001609 8.41785 5.85141 3.75355 0.013674 -0.006023 0.001609 10.57431 5.85141 5.62366 -0.013674 -0.006023 -0.001609 20.24414 1.70745 6.99432 -0.000582 0.002042 -0.008566 18.66019 1.70745 2.17473 0.000582 0.002042 0.008566 8.70410 6.32883 2.27881 0.000582 -0.002042 0.008566 10.28806 6.32883 7.09839 -0.000582 -0.002042 -0.008566 3.69564 2.01526 3.12750 0.001103 -0.004753 -0.000359 15.29651 2.01526 6.24971 -0.001103 -0.004753 0.000359 25.25260 6.02103 6.14563 -0.001103 0.004753 0.000359 13.65173 6.02103 3.02342 0.001103 0.004753 -0.000359 22.68462 3.20661 2.52251 -0.003111 0.006277 -0.003609 16.21971 3.20661 6.64654 0.003111 0.006277 0.003609 6.26362 4.82968 6.75061 0.003111 -0.006277 0.003609 12.72853 4.82968 2.62659 -0.003111 -0.006277 -0.003609 13.25351 -0.00000 7.61382 0.003013 -0.000000 -0.017348 5.73864 -0.00000 1.76338 -0.003013 -0.000000 0.017348 12.28437 -0.00000 8.89260 -0.006384 -0.000000 0.011338 6.70778 -0.00000 0.48460 0.006384 -0.000000 -0.011338 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8563946924 eV energy without entropy= -689.8563946924 energy(sigma->0) = -689.85639469 d Force = 0.3175009E-03[ 0.271E-03, 0.364E-03] d Energy = 0.3352699E-03-0.178E-04 d Force = 0.3233530E+00[ 0.323E+00, 0.324E+00] d Ewald = 0.7813237E+00-0.458E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000335 1 .order -0.000324 -0.000370 -0.000278 (g-gl).g = 0.106E-02 g.g = 0.139E-02 gl.gl = 0.199E-02 g(Force) = 0.135E-02 g(Stress)= 0.367E-04 ortho = 0.173E-03 gamma = 0.53081 trial = 0.25025 opt step = 1.00100 (harmonic = 1.01352) maximal distance =0.00431047 next E = -689.856808 (d E = -0.00075) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 18.3 % volume of typ 2: 5.5 % volume of typ 3: 2.3 % volume of typ 4: 2.1 % volume of typ 5: 5.7 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.031 6.012 0.210 8.253 2 2.031 6.012 0.210 8.253 3 2.054 6.056 0.270 8.381 4 2.054 6.056 0.270 8.381 5 2.038 6.035 0.245 8.318 6 2.038 6.035 0.245 8.318 7 2.038 6.035 0.245 8.318 8 2.038 6.035 0.245 8.318 9 0.255 0.396 0.267 0.918 10 0.247 0.379 0.254 0.880 11 0.262 0.403 0.266 0.932 12 0.262 0.403 0.266 0.932 13 0.254 0.384 0.252 0.889 14 0.254 0.384 0.252 0.889 15 0.254 0.384 0.252 0.889 16 0.254 0.384 0.252 0.889 17 1.048 1.902 0.824 3.774 18 1.048 1.902 0.824 3.774 19 1.048 1.902 0.824 3.774 20 1.048 1.902 0.824 3.774 21 1.049 1.900 0.819 3.768 22 1.049 1.900 0.819 3.768 23 1.049 1.900 0.819 3.768 24 1.049 1.900 0.819 3.768 25 1.318 2.855 0.004 4.177 26 1.318 2.855 0.004 4.177 27 1.318 2.846 0.002 4.166 28 1.318 2.846 0.002 4.166 29 1.317 2.858 0.003 4.178 30 1.317 2.858 0.003 4.178 31 1.317 2.858 0.003 4.178 32 1.317 2.858 0.003 4.178 33 1.261 2.929 0.015 4.204 34 1.261 2.929 0.015 4.204 35 1.261 2.929 0.015 4.204 36 1.261 2.929 0.015 4.204 37 1.263 2.923 0.016 4.202 38 1.263 2.923 0.016 4.202 39 1.263 2.923 0.016 4.202 40 1.263 2.923 0.016 4.202 41 1.263 2.924 0.016 4.203 42 1.263 2.924 0.016 4.203 43 1.263 2.924 0.016 4.203 44 1.263 2.924 0.016 4.203 45 1.258 2.924 0.014 4.196 46 1.258 2.924 0.014 4.196 47 1.258 2.924 0.014 4.196 48 1.258 2.924 0.014 4.196 49 1.257 2.921 0.013 4.191 50 1.257 2.921 0.013 4.191 51 1.257 2.921 0.013 4.191 52 1.257 2.921 0.013 4.191 53 1.260 2.921 0.015 4.195 54 1.260 2.921 0.015 4.195 55 1.260 2.921 0.015 4.195 56 1.260 2.921 0.015 4.195 57 1.259 2.924 0.015 4.198 58 1.259 2.924 0.015 4.198 59 1.259 2.924 0.015 4.198 60 1.259 2.924 0.015 4.198 61 1.270 2.899 0.017 4.186 62 1.270 2.899 0.017 4.186 63 1.270 2.899 0.017 4.186 64 1.270 2.899 0.017 4.186 65 1.231 2.992 0.012 4.236 66 1.231 2.992 0.012 4.236 67 1.230 3.000 0.012 4.242 68 1.230 3.000 0.012 4.242 69 1.238 2.975 0.012 4.224 70 1.238 2.975 0.012 4.224 71 1.238 2.975 0.012 4.224 72 1.238 2.975 0.012 4.224 73 1.242 2.969 0.013 4.224 74 1.242 2.969 0.013 4.224 75 1.242 2.969 0.013 4.224 76 1.242 2.969 0.013 4.224 77 1.239 2.975 0.013 4.227 78 1.239 2.975 0.013 4.227 79 1.239 2.975 0.013 4.227 80 1.239 2.975 0.013 4.227 81 1.232 2.991 0.012 4.235 82 1.232 2.991 0.012 4.235 83 1.232 2.991 0.012 4.235 84 1.232 2.991 0.012 4.235 85 1.239 2.965 0.013 4.216 86 1.239 2.965 0.013 4.216 87 0.150 0.006 0.000 0.156 88 0.150 0.006 0.000 0.156 89 0.155 0.006 0.000 0.161 90 0.155 0.006 0.000 0.161 91 0.142 0.006 0.000 0.148 92 0.142 0.006 0.000 0.148 93 0.156 0.006 0.000 0.162 94 0.156 0.006 0.000 0.162 95 0.143 0.006 0.000 0.149 96 0.143 0.006 0.000 0.149 97 0.143 0.006 0.000 0.149 98 0.143 0.006 0.000 0.149 99 0.147 0.006 0.000 0.153 100 0.147 0.006 0.000 0.153 101 0.147 0.006 0.000 0.153 102 0.147 0.006 0.000 0.153 103 0.148 0.006 0.000 0.154 104 0.148 0.006 0.000 0.154 105 0.148 0.006 0.000 0.154 106 0.148 0.006 0.000 0.154 107 0.150 0.006 0.000 0.157 108 0.150 0.006 0.000 0.157 109 0.150 0.006 0.000 0.157 110 0.150 0.006 0.000 0.157 111 0.154 0.006 0.000 0.160 112 0.154 0.006 0.000 0.160 113 0.154 0.006 0.000 0.160 114 0.154 0.006 0.000 0.160 115 0.149 0.006 0.000 0.156 116 0.149 0.006 0.000 0.156 117 0.149 0.006 0.000 0.156 118 0.149 0.006 0.000 0.156 119 0.148 0.006 0.000 0.155 120 0.148 0.006 0.000 0.155 121 0.148 0.006 0.000 0.155 122 0.148 0.006 0.000 0.155 123 0.147 0.006 0.000 0.153 124 0.147 0.006 0.000 0.153 125 0.147 0.006 0.000 0.153 126 0.147 0.006 0.000 0.153 127 0.147 0.006 0.000 0.154 128 0.147 0.006 0.000 0.154 129 0.151 0.006 0.000 0.157 130 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 111.41 248.72 11.36 371.49 total amount of memory used by VASP MPI-rank0 729544. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 458838. kBytes fftplans : 26035. kBytes grid : 129374. kBytes one-center: 1054. kBytes wavefun : 84243. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159555.156 User time (sec): 159467.498 System time (sec): 87.654 Elapsed time (sec): 159942.244 Maximum memory used (kb): 832248. Average memory used (kb): N/A Minor page faults: 1776325 Major page faults: 0 Voluntary context switches: 5747